Skip to content

Add training reactions and enlarge the nodes in the tree for some surface reaction families #479

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Closed
Tingchenlee wants to merge 27 commits into from
Closed

Add training reactions and enlarge the nodes in the tree for some surface reaction families #479

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
27 commits
Select commit Hold shift + click to select a range
c1a7fb2
added surface Pt111 libraries of Novell, Offermans, Ralph, Ryan and S…
Tingchenlee May 13, 2021
0c95aa7
added training reactions from Novell, Offermans, Ralph, Ryan and Schn…
Tingchenlee May 13, 2021
fe4c71b
added Schneider Pd111, Pd211, Rh111, revised Schneider Pt111 and adde…
Tingchenlee May 15, 2021
72d655b
added Rebrov_Pt111, revised some longDesc and fixed typo in
Tingchenlee May 16, 2021
a8f7aa8
added Scheuer_Pt
Tingchenlee May 17, 2021
5472f86
added Schnedier_Pt211, Duan_Ni111, Duan_ Ni211 and revised Schnedier_…
Tingchenlee May 17, 2021
7295c8e
added Lu_Ir111 library
Tingchenlee May 18, 2021
abc0924
added Roldan_Ru0001, Cu111 and revised Lu_Ir111 to Roldan_Ir111
Tingchenlee May 24, 2021
d212953
renamed Ralph_Pt111 to Kraehnert_Pt111, Ryan_Pt111 to Arevalo_Pt111 a…
Tingchenlee May 24, 2021
6575ddc
added Vlachos_Pt111 and Vlachos_Ru0001 libraries
Tingchenlee May 25, 2021
fa5c044
added Vlachos_Rh surface library
Tingchenlee May 25, 2021
5f4cb5c
corrected the units of A factors and long description in Arevalo_Pt11…
Tingchenlee May 25, 2021
d7e3591
Added the Vlachos_Ru0001, Vlachos_Pt111, Vlachos_Rh, Roldan_Cu111, Ro…
Tingchenlee May 25, 2021
9826bcf
deleted the extra space of Schneider_Rh211 library
Tingchenlee May 28, 2021
c9965d9
added more nodes in the tree of the Surface_Adsorption_Single family
Tingchenlee May 29, 2021
cddc4c5
added more nodes in the tree of the Surface_Adsorption_vdW family
Tingchenlee May 29, 2021
22d0dd5
revised the label of empty sites from Pt, Ni or Cu to X in some kinet…
Tingchenlee May 29, 2021
79ded71
added more nodes in the tree of the Surface_Dissociation and Surface_…
Tingchenlee May 29, 2021
99db710
added Mhadeshwar_Pt111 library (This library includes some new NO* pa…
Tingchenlee Jun 1, 2021
6ad6639
1. fixed some typos in the short (families’ names) and the long descr…
Tingchenlee Jun 1, 2021
98ebf08
1. added more nodes in the tree of the Surface_Adsorption_Double family
Tingchenlee Jun 1, 2021
ebc703b
added Mhadeshwar_Pt111 library to training reactions
Tingchenlee Jun 1, 2021
64e7064
Fixed the wrong value of A which have the unit of 1/s
Tingchenlee Jun 3, 2021
d42dae6
Revised the reactions in some new kinetics libraries
Tingchenlee Jun 4, 2021
d602167
removed SurfaceArrhenius reactions then imported StickingCoefficient …
Tingchenlee Jun 4, 2021
c5238fb
added Schneider_Rh211 libraries into training data
Tingchenlee Jun 4, 2021
c0dc23b
Revised Rebrov_Pt111 library and the related reactions in kinetic fam…
Tingchenlee Jun 9, 2021
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
103 changes: 74 additions & 29 deletions input/kinetics/families/Surface_Abstraction/training/dictionary.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,48 +1,48 @@
CH2X_1
1 *1 C u0 p0 {2,S} {3,S} {4,D}
2 H u0 p0 {1,S}
3 H u0 p0 {1,S}
4 *2 X u0 p0 {1,D}
1 *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 *2 X u0 p0 c0 {1,D}

HOX_3
1 *3 O u0 p2 {2,S} {3,S}
2 *4 H u0 p0 {1,S}
3 *5 X u0 p0 {1,S}
1 *3 O u0 p2 c0 {2,S} {3,S}
2 *4 H u0 p0 c0 {1,S}
3 *5 X u0 p0 c0 {1,S}

CH3X_4
1 *1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
2 *4 H u0 p0 {1,S}
3 H u0 p0 {1,S}
4 H u0 p0 {1,S}
5 *2 X u0 p0 {1,S}
1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 *4 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 *2 X u0 p0 c0 {1,S}

OX_5
1 *5 X u0 p0 c0 {2,D}
2 *3 O u0 p2 c0 {1,D}
1 *3 O u0 p2 c0 {2,D}
2 *5 X u0 p0 c0 {1,D}

CHX_1
1 *1 C u0 p0 {2,S} {3,T}
2 H u0 p0 {1,S}
3 *2 X u0 p0 {1,T}
1 *1 C u0 p0 c0 {2,S} {3,T}
2 H u0 p0 c0 {1,S}
3 *2 X u0 p0 c0 {1,T}

CH2X_4
1 *1 C u0 p0 {2,S} {3,S} {4,D}
2 *4 H u0 p0 {1,S}
3 H u0 p0 {1,S}
4 *2 X u0 p0 {1,D}
1 *1 C u0 p0 c0 {2,S} {3,S} {4,D}
2 *4 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 *2 X u0 p0 c0 {1,D}

CX_1
1 *1 C u0 p0 {2,Q}
2 *2 X u0 p0 {1,Q}
1 *1 C u0 p0 c0 {2,Q}
2 *2 X u0 p0 c0 {1,Q}

CHX_4
1 *1 C u0 p0 {2,S} {3,T}
2 *4 H u0 p0 {1,S}
3 *2 X u0 p0 {1,T}
1 *1 C u0 p0 c0 {2,S} {3,T}
2 *4 H u0 p0 c0 {1,S}
3 *2 X u0 p0 c0 {1,T}

O*
1 *2 X u0 p0 c0 {2,D}
2 *1 O u0 p2 c0 {1,D}
1 *1 O u0 p2 c0 {2,D}
2 *2 X u0 p0 c0 {1,D}

HCO*
1 O u0 p2 c0 {2,D}
Expand All @@ -58,4 +58,49 @@ OH*
CO*
1 O u0 p2 c0 {2,D}
2 *3 C u0 p0 c0 {1,D} {3,D}
3 *5 X u0 p0 c0 {2,D}
3 *5 X u0 p0 c0 {2,D}

H2NX
1 *3 N u0 p1 c0 {2,S} {3,S} {4,S}
2 *4 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 *5 X u0 p0 c0 {1,S}

HNX
1 *3 N u0 p1 c0 {2,S} {3,D}
2 H u0 p0 c0 {1,S}
3 *5 X u0 p0 c0 {1,D}

HNX-2
1 *3 N u0 p1 c0 {2,S} {3,D}
2 *4 H u0 p0 c0 {1,S}
3 *5 X u0 p0 c0 {1,D}

NX
1 *3 N u0 p1 c0 {2,T}
2 *5 X u0 p0 c0 {1,T}

CH3X
1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 *4 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 *5 X u0 p0 c0 {1,S}

CH2X
1 *3 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 *5 X u0 p0 c0 {1,D}

COX
1 O u0 p2 c0 {2,D}
2 *1 C u0 p0 c0 {1,D} {3,D}
3 *2 X u0 p0 c0 {2,D}

CHOX
1 O u0 p2 c0 {2,D}
2 *1 C u0 p0 c0 {1,D} {3,S} {4,S}
3 *4 H u0 p0 c0 {2,S}
4 *2 X u0 p0 c0 {2,S}

Loading