From 17aebf49bba0a432bf738a01cc4d392ce67afca2 Mon Sep 17 00:00:00 2001 From: ssun30 Date: Wed, 24 Jul 2024 20:34:05 -0400 Subject: [PATCH 1/5] Added dummy solvent to remove solvent effects --- input/kinetics/families/recommended.py | 2 +- input/solvation/libraries/solvent.py | 454 ++++++++++++++----------- 2 files changed, 253 insertions(+), 203 deletions(-) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index ae3e50700e..1d13718421 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -116,7 +116,7 @@ 'Surface_Adsorption_Bidentate', 'Surface_Bidentate_Dissociation', 'Surface_Monodentate_to_Bidentate', - 'Surface_Dissociation_to_Bidentate', + 'Surface_Dissociation_to_Bidentate', 'Surface_vdW_to_Bidentate', 'Surface_Adsorption_Dissociative_Double', 'Surface_Abstraction_Beta', diff --git a/input/solvation/libraries/solvent.py b/input/solvation/libraries/solvent.py index cb7a51534a..8cb855e8ec 100644 --- a/input/solvation/libraries/solvent.py +++ b/input/solvation/libraries/solvent.py @@ -4,11 +4,11 @@ name = "Solvent Descriptors" shortDesc = u"" longDesc = u""" -Most of the Abraham (s_g, b_g, e_g, l_g, a_g, c_g) and Mintz solvent parameters (s_h, b_h, e_h, l_h, a_h, c_h) -are fitted using experimental solute parameter, solvation free energy, and solvation enthalpy data.Abraham solvent parameters +Most of the Abraham (s_g, b_g, e_g, l_g, a_g, c_g) and Mintz solvent parameters (s_h, b_h, e_h, l_h, a_h, c_h) +are fitted using experimental solute parameter, solvation free energy, and solvation enthalpy data.Abraham solvent parameters are used for solvation free energy (dGsolv) calculations, and Mintz solvent parameters are used for solvation enthalpy (dHsolv) calculations. The fitting is described in: - Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., + Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -82,7 +82,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -127,7 +127,7 @@ u""" alpha = 0.328, #primary alcohols beta = 0.45, #primary alcohols, -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -170,7 +170,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -213,7 +213,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -256,7 +256,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -299,7 +299,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -342,7 +342,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -386,7 +386,7 @@ longDesc = u""" beta = 0.05, # Note 24 in Snelgrove et al. 2001 -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -429,7 +429,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -472,7 +472,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -552,7 +552,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -595,7 +595,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -638,7 +638,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -681,7 +681,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -724,7 +724,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -767,7 +767,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -810,7 +810,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -853,7 +853,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. The source of the Mintz parameters is unknown. Viscosity parameters (A, B, C, D, E): the DIPPR @@ -897,7 +897,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -940,7 +940,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -984,7 +984,7 @@ longDesc = u""" eps = 2.2 # aerage of range 2.0-2.4 -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -1027,7 +1027,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. The source of the Mintz parameters is unknown. Viscosity parameters (A, B, C, D, E): the DIPPR @@ -1071,7 +1071,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -1114,7 +1114,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -1159,7 +1159,7 @@ u""" [Abraham2012]: Michael H. Abraham and William E. Acree Jr Phys. Chem. Chem. Phys., 2012,14, 7433–7440 [Mohsen-Nia2012]: DOI: 10.1016/j.jct.2012.08.009 -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -1316,7 +1316,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1360,7 +1360,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1404,7 +1404,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1448,7 +1448,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1492,7 +1492,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1536,7 +1536,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1580,7 +1580,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1624,7 +1624,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1668,7 +1668,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1712,7 +1712,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1756,7 +1756,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1800,7 +1800,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1844,7 +1844,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1888,7 +1888,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1932,7 +1932,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1976,7 +1976,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2020,7 +2020,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2062,7 +2062,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2104,7 +2104,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2146,7 +2146,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2190,7 +2190,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2232,7 +2232,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2276,7 +2276,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2320,7 +2320,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2364,7 +2364,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2408,7 +2408,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2452,7 +2452,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2496,7 +2496,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2540,7 +2540,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2584,7 +2584,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2626,7 +2626,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2670,7 +2670,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2714,7 +2714,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2758,7 +2758,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2802,7 +2802,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2846,7 +2846,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2890,7 +2890,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2934,7 +2934,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2978,7 +2978,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3022,7 +3022,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3066,7 +3066,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3110,7 +3110,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3154,7 +3154,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3198,7 +3198,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3242,7 +3242,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3286,7 +3286,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3330,7 +3330,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -3374,7 +3374,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3418,7 +3418,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3462,7 +3462,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -3506,7 +3506,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3550,7 +3550,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3594,7 +3594,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3637,7 +3637,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3680,7 +3680,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -3721,7 +3721,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3764,7 +3764,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -3807,7 +3807,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3850,7 +3850,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3893,7 +3893,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3936,7 +3936,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3979,7 +3979,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4022,7 +4022,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4065,7 +4065,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4108,7 +4108,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4151,7 +4151,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4194,7 +4194,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -4236,7 +4236,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -4278,7 +4278,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -4320,7 +4320,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4363,7 +4363,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4406,7 +4406,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4449,7 +4449,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -4492,7 +4492,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4535,7 +4535,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -4578,7 +4578,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4621,7 +4621,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4664,7 +4664,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4705,7 +4705,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4746,7 +4746,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4787,7 +4787,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4828,7 +4828,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -4871,7 +4871,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4914,7 +4914,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4957,7 +4957,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5000,7 +5000,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5041,7 +5041,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5082,7 +5082,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5125,7 +5125,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5166,7 +5166,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5207,7 +5207,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5248,7 +5248,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5291,7 +5291,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5332,7 +5332,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5373,7 +5373,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5414,7 +5414,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5455,7 +5455,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5496,7 +5496,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5537,7 +5537,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5580,7 +5580,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5623,7 +5623,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5666,7 +5666,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5709,7 +5709,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5752,7 +5752,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -5794,7 +5794,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5837,7 +5837,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5880,7 +5880,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5921,7 +5921,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -5963,7 +5963,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6006,7 +6006,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6049,7 +6049,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6090,7 +6090,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6133,7 +6133,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6176,7 +6176,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6219,7 +6219,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6262,7 +6262,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6305,7 +6305,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6346,7 +6346,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6389,7 +6389,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6432,7 +6432,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6475,7 +6475,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6518,7 +6518,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6561,7 +6561,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6604,7 +6604,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6647,7 +6647,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6690,7 +6690,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6733,7 +6733,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6776,7 +6776,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6817,7 +6817,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6858,7 +6858,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6899,7 +6899,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6942,10 +6942,10 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -6985,7 +6985,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7026,7 +7026,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7069,7 +7069,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7112,7 +7112,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7155,7 +7155,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7196,7 +7196,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7237,7 +7237,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7278,10 +7278,10 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -7321,7 +7321,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7364,7 +7364,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7407,7 +7407,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7448,7 +7448,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7491,7 +7491,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7534,7 +7534,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7575,7 +7575,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7618,7 +7618,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7659,7 +7659,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7700,7 +7700,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7741,7 +7741,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7782,7 +7782,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7825,7 +7825,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7868,7 +7868,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7909,7 +7909,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7952,7 +7952,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7995,7 +7995,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8036,7 +8036,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8079,7 +8079,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8120,7 +8120,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8161,7 +8161,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8204,7 +8204,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8247,7 +8247,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8288,7 +8288,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8329,7 +8329,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8370,7 +8370,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8413,7 +8413,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8454,7 +8454,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -8496,7 +8496,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8537,7 +8537,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8581,7 +8581,7 @@ shortDesc = u""" """, longDesc = u""" -Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8623,7 +8623,7 @@ shortDesc = u""" """, longDesc = u""" -Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8715,3 +8715,53 @@ Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, ) + +entry( + index = 204, + label = "dummy solvent", + molecule = "O", + solvent = SolventData( + # Abraham gas-to-solvent parameters for solvation free energy (dGsolv) correction at 298K + s_g = 0, + b_g = 0, + e_g = 0, + l_g = 0, + a_g = 0, + c_g = 0, + # Mintz parameters for solvation enthaly (dHsolv) correction at 298K + s_h = 0, + b_h = 0, + e_h = 0, + l_h = 0, + a_h = 0, + c_h = 0, + # viscosity parameters + A = 0, + B = 0, + C = 0, + D = 0, + E = 0, + # These are SOLUTE parameters that can be potentially used for intrinsic rate correction in H-abstraction rxns + alpha = None, + beta = None, + # Dielectric constant + eps = 1, + #index of refraction + n = 1, + # Name of the solvent used in the external fluid property calculation package, CoolProp. + name_in_coolprop = "water", + ), + # The number of data used to fit the Abraham and Mintz parameters and their associated solvation free energy and + # solvation enthalpy mean absolute error. + dataCount = DataCountSolvent( + dGsolvCount = 5224, + dGsolvMAE = (0,'kcal/mol'), + dHsolvCount = 58, + dHsolvMAE = (0,'kcal/mol'), + ), + shortDesc = u""" """, + longDesc = +u""" +This is a dummy solvent with no Abraham and Mintz parameters for debugging. +""", +) \ No newline at end of file From 923b6596fd684b91d23773af9faad667b1f86a5c Mon Sep 17 00:00:00 2001 From: ssun30 Date: Mon, 29 Jul 2024 14:52:26 -0400 Subject: [PATCH 2/5] Added adsorbate thermo library on Ag111 from DFT --- input/kinetics/families/recommended.py | 21 ++ .../libraries/CO2RR_Adsorbates_Ag111.py | 337 ++++++++++++++++++ 2 files changed, 358 insertions(+) create mode 100644 input/thermo/libraries/CO2RR_Adsorbates_Ag111.py diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 1d13718421..6cc77909c5 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -170,3 +170,24 @@ 'Li_Abstraction', 'R_Addition_MultipleBond_Disprop', } + +# CO2RR families +surface_CO2 = { + 'Surface_Adsorption_Single', + 'Surface_Adsorption_vdW', + 'Surface_Adsorption_Dissociative', + 'Surface_Dissociation', + 'Surface_Abstraction', + 'Surface_EleyRideal_Addition_Multiple_Bond', + 'Surface_Migration', + 'Surface_Dissociation_Double_vdW', + 'Surface_Addition_Single_vdW', + 'Surface_Dissociation_vdW', + 'Surface_Abstraction_vdW', + 'Surface_Dissociation_Beta', + 'Surface_Adsorption_Bidentate', + 'Surface_Bidentate_Dissociation', + 'Surface_vdW_to_Bidentate', + 'Surface_Abstraction_Single_vdW', + 'Surface_Adsorption_Dissociative_Double', +} diff --git a/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py b/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py new file mode 100644 index 0000000000..725708cf59 --- /dev/null +++ b/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py @@ -0,0 +1,337 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO2RR_Adsorbates_Ag111" +shortDesc = u"Place holder for short description" +longDesc = u""" +Place holder for long description +""" + +entry( + index = 0, + label = "CHX", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.266342243, 0.0255005593, -4.67302907e-05, 3.94631134e-08, -1.2647867e-11, 31227.7542, -4.07584264], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.83835547, -0.000550143917, 1.04877997e-06, -5.97825593e-10, 1.12691258e-13, 30217.8588, -30.2412718], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CHX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 1, + label = "COX", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.76251327, 0.00111269978, -2.10966611e-06, 1.82404356e-09, -5.94635137e-13, -14561.0462, -12.3594921], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[4.99431896, -1.76936326e-05, 3.42262824e-08, -1.96003384e-11, 3.70408721e-15, -14601.0429, -13.4373387], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""COX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 2, + label = "HCOOH", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[13.9828152, 8.07094773e-05, -1.53259344e-07, 1.32648986e-10, -4.32758868e-14, -50413.5699, -21.9105715], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.9995921, -1.26354032e-06, 2.44635089e-09, -1.40132815e-12, 2.64862147e-16, -50416.4578, -21.9885437], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""HCOOH""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 3, + label = "COHX", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {2,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.90698765, 0.00510752439, -9.66734244e-06, 8.34878241e-09, -2.71941775e-12, 7452.81979, -31.9152917], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.97362495, -8.26142943e-05, 1.59656769e-07, -9.14041331e-11, 1.72709588e-14, 7268.29432, -36.8774988], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""COHX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 4, + label = "CHOHX", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[10.4790225, 0.00244168743, -4.63031562e-06, 4.00396281e-09, -1.30541023e-12, -3872.00194, -32.829477], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.9875496, -3.87497326e-05, 7.49655069e-08, -4.29319322e-11, 8.11345985e-15, -3959.71854, -35.1938771], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CHOHX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 5, + label = "COOHX", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[10.986781, 6.20842133e-05, -1.17891803e-07, 1.02037681e-10, -3.32891347e-14, -44411.4442, -16.4053971], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.9996863, -9.71979115e-07, 1.88183405e-09, -1.07795624e-12, 2.03742017e-16, -44413.6656, -16.4653759], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""COOHX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 6, + label = "HCOOX", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[10.6983745, 0.00141493133, -2.68478436e-06, 2.32253402e-09, -7.57431101e-13, -54136.7261, -30.7077828], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.9928138, -2.2323418e-05, 4.3200796e-08, -2.47430431e-11, 4.6762909e-15, -54187.4686, -32.0765361], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""HCOOX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 7, + label = "CX", + molecule = +""" +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.208109795, 0.0141255843, -2.57114636e-05, 2.16103094e-08, -6.90214919e-12, 49419.1139, -0.591413039], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[2.90679495, -0.000321226726, 6.11116124e-07, -3.48106063e-10, 6.55928418e-14, 48849.4769, -15.2453553], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 8, + label = "CH3X", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[10.7907888, 0.000981788117, -1.86336377e-06, 1.61221374e-09, -5.25842614e-13, 2355.68713, -30.4031728], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.9950211, -1.54504782e-05, 2.99051637e-08, -1.71288833e-11, 3.23734262e-15, 2320.50412, -31.3525114], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CH3X""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 9, + label = "CHOX", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.78973681, 0.000986354049, -1.87157965e-06, 1.61905637e-09, -5.28011849e-13, -9861.74615, -21.3183986], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.9949907, -1.55613972e-05, 3.01146711e-08, -1.72480167e-11, 3.25977367e-15, -9897.11865, -22.2725571], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CHOX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 10, + label = "CH4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[13.9828152, 8.07094773e-05, -1.53259344e-07, 1.32648986e-10, -4.32758868e-14, -11094.9704, -22.9645165], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.9995921, -1.26354032e-06, 2.44635089e-09, -1.40132815e-12, 2.64862147e-16, -11097.8583, -23.0424887], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CH4""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 11, + label = "CH2X", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85100003, 0.0235194683, -4.38661963e-05, 3.75015562e-08, -1.21265551e-11, 19076.9562, -20.014004], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.86633631, -0.000437192952, 8.38897191e-07, -4.79205188e-10, 9.04376865e-14, 18190.0445, -43.4485995], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CH2X""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 12, + label = "CH2OHX", + molecule = +""" +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[13.6992407, 0.00141127697, -2.6783469e-06, 2.31725865e-09, -7.55779555e-13, -15621.9329, -39.5967286], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.9928408, -2.22232177e-05, 4.3012071e-08, -2.46358334e-11, 4.65611636e-15, -15672.516, -40.9615025], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CH2OHX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + From e76142f0fda5ed42b1059d301cc18fc429e2780e Mon Sep 17 00:00:00 2001 From: ssun30 Date: Tue, 29 Jul 2025 18:54:40 -0400 Subject: [PATCH 3/5] [Echem] Added Cu3Sn(0001) surface --- input/surface/libraries/metal.py | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/input/surface/libraries/metal.py b/input/surface/libraries/metal.py index bf512c5077..75cd0e1305 100644 --- a/input/surface/libraries/metal.py +++ b/input/surface/libraries/metal.py @@ -429,3 +429,22 @@ Lattice constant using PW91 is a=2.85 Angstrom. """, ) + +entry( + index = 22, + label = "Cu3Sn0001", + bindingEnergies = { + 'H': (-2.3766, 'eV/molecule'), + 'C': (-4.2480, 'eV/molecule'), + 'N': (-3.3060, 'eV/molecule'), + 'O': (-4.1415, 'eV/molecule'), + }, + surfaceSiteDensity = (1.4319e-09, 'mol/cm^2'), + facet = "0001", + metal = "Cu3Sn", + shortDesc = """Cu3Sn(0001)""", + longDesc = +""" +Calculated by Colin Gallagher and Su Sun at Northeastern University. Only Cu sites considered as active adsorption sites from thermodynamics analysis. +""", +) From 7be91885c751b10ffba62a6c91df3f568ee239cb Mon Sep 17 00:00:00 2001 From: ssun30 Date: Tue, 29 Jul 2025 20:25:16 -0400 Subject: [PATCH 4/5] [Echem] Changed CO2RR Ag111 DFT Thermo Library to Liquid Thermo Library. This prevents RMG from applying solvent corrections twice. --- .../libraries/CO2RR_Adsorbates_Ag111.py | 53 ++++++++++--------- 1 file changed, 27 insertions(+), 26 deletions(-) diff --git a/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py b/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py index 725708cf59..f061f13dc9 100644 --- a/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py +++ b/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py @@ -2,6 +2,7 @@ # encoding: utf-8 name = "CO2RR_Adsorbates_Ag111" +solvent = "water" shortDesc = u"Place holder for short description" longDesc = u""" Place holder for long description @@ -10,7 +11,7 @@ entry( index = 0, label = "CHX", - molecule = + molecule = """ 1 C u0 p0 c0 {2,S} {3,T} 2 H u0 p0 c0 {1,S} @@ -25,7 +26,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CHX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -34,7 +35,7 @@ entry( index = 1, label = "COX", - molecule = + molecule = """ 1 O u0 p2 c0 {2,D} 2 C u0 p0 c0 {1,D} {3,D} @@ -49,7 +50,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""COX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -58,7 +59,7 @@ entry( index = 2, label = "HCOOH", - molecule = + molecule = """ 1 O u0 p2 c0 {2,D} 2 C u0 p0 c0 {1,D} {3,S} {4,S} @@ -75,7 +76,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""HCOOH""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -84,7 +85,7 @@ entry( index = 3, label = "COHX", - molecule = + molecule = """ 1 O u0 p2 c0 {2,S} {3,S} 2 C u0 p0 c0 {1,S} {4,T} @@ -100,7 +101,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""COHX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -109,7 +110,7 @@ entry( index = 4, label = "CHOHX", - molecule = + molecule = """ 1 O u0 p2 c0 {2,S} {4,S} 2 C u0 p0 c0 {1,S} {3,S} {5,D} @@ -126,7 +127,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CHOHX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -135,7 +136,7 @@ entry( index = 5, label = "COOHX", - molecule = + molecule = """ 1 O u0 p2 c0 {3,S} {4,S} 2 O u0 p2 c0 {3,D} @@ -152,7 +153,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""COOHX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -161,7 +162,7 @@ entry( index = 6, label = "HCOOX", - molecule = + molecule = """ 1 O u0 p2 c0 {3,S} {5,S} 2 O u0 p2 c0 {3,D} @@ -178,7 +179,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""HCOOX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -187,7 +188,7 @@ entry( index = 7, label = "CX", - molecule = + molecule = """ 1 C u0 p0 c0 {2,Q} 2 X u0 p0 c0 {1,Q} @@ -201,7 +202,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -210,7 +211,7 @@ entry( index = 8, label = "CH3X", - molecule = + molecule = """ 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 H u0 p0 c0 {1,S} @@ -227,7 +228,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CH3X""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -236,7 +237,7 @@ entry( index = 9, label = "CHOX", - molecule = + molecule = """ 1 O u0 p2 c0 {2,D} 2 C u0 p0 c0 {1,D} {3,S} {4,S} @@ -252,7 +253,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CHOX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -261,7 +262,7 @@ entry( index = 10, label = "CH4", - molecule = + molecule = """ 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 H u0 p0 c0 {1,S} @@ -278,7 +279,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CH4""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -287,7 +288,7 @@ entry( index = 11, label = "CH2X", - molecule = + molecule = """ 1 C u0 p0 c0 {2,S} {3,S} {4,D} 2 H u0 p0 c0 {1,S} @@ -303,7 +304,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CH2X""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -312,7 +313,7 @@ entry( index = 12, label = "CH2OHX", - molecule = + molecule = """ 1 O u0 p2 c0 {2,S} {5,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} @@ -330,7 +331,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CH2OHX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) From c74b75e19d16142d25722d2b57f60a3c70a165e0 Mon Sep 17 00:00:00 2001 From: ssun30 Date: Fri, 24 Jan 2025 16:31:32 -0500 Subject: [PATCH 5/5] [Echem] Added CO2RR Ag111 DFT Kinetics Library --- .../libraries/CO2RR_DFT_Ag111/dictionary.txt | 81 ++++++++ .../libraries/CO2RR_DFT_Ag111/reactions.py | 181 ++++++++++++++++++ 2 files changed, 262 insertions(+) create mode 100644 input/kinetics/libraries/CO2RR_DFT_Ag111/dictionary.txt create mode 100644 input/kinetics/libraries/CO2RR_DFT_Ag111/reactions.py diff --git a/input/kinetics/libraries/CO2RR_DFT_Ag111/dictionary.txt b/input/kinetics/libraries/CO2RR_DFT_Ag111/dictionary.txt new file mode 100644 index 0000000000..7c4f8ae8a8 --- /dev/null +++ b/input/kinetics/libraries/CO2RR_DFT_Ag111/dictionary.txt @@ -0,0 +1,81 @@ + +X +1 X u0 p0 c0 + +proton +1 H u0 p0 c+1 + +e +1 e u0 p0 c-1 + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CO2X +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 X u0 p0 c0 + +CO2HX +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {3,S} + +CHO2X +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 X u0 p0 c0 {1,S} + +OCX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} + +HCOOHX +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 + +CHOX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} + +XCHOH +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,S} + +CH2OX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 + +XCH2OH +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} + +XCH2 +1 H u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} diff --git a/input/kinetics/libraries/CO2RR_DFT_Ag111/reactions.py b/input/kinetics/libraries/CO2RR_DFT_Ag111/reactions.py new file mode 100644 index 0000000000..2f09e8a61c --- /dev/null +++ b/input/kinetics/libraries/CO2RR_DFT_Ag111/reactions.py @@ -0,0 +1,181 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO2RR_DFT_Ag111" +shortDesc = u"Calculated by Manish Kumar Kothakonda at Northeastern University" +longDesc = u""" +Place holder for long description +""" + + +entry( + index = 1, + label = "CO2X + proton <=> CO2HX", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.62, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (0.75, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 2, + label = "CO2X + proton <=> CHO2X", + kinetics = SurfaceChargeTransfer( + alpha = 0.46, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (1.25, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 3, + label = "CO2HX + proton <=> OCX + H2O", + kinetics = SurfaceChargeTransfer( + alpha = 0.36, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (0.25, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 4, + label = "CO2HX + proton <=> HCOOHX", + kinetics = SurfaceChargeTransfer( + alpha = 0.62, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (2.40, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 5, + label = "CHO2X + proton <=> HCOOHX", + kinetics = SurfaceChargeTransfer( + alpha = 0.12, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (2.64, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 6, + label = "OCX + proton <=> CHOX", + kinetics = SurfaceChargeTransfer( + alpha = 0.49, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (0.45, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 7, + label = "CHOX + proton <=> XCHOH", + kinetics = SurfaceChargeTransfer( + alpha = 0.71, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (2.14, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 8, + label = "CHOX + proton <=> CH2OX", + kinetics = SurfaceChargeTransfer( + alpha = 0.36, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (2.60, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 9, + label = "XCH2OH + proton <=> XCH2 + H2O", + kinetics = SurfaceChargeTransfer( + alpha = 0.19, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (0.79, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +)