Project ID: plumID:21.013
Name: Role of vibrational excitation in heterogeneous catalysis
Archive: https://github.com/kbal/vibrationscatalysis/archive/main.zip (browse)
Category: chemistry
Keywords: catalysis, vibrational excitation, free energy barriers, dissociation, chemisorption
PLUMED version: 2.6
Contributor: Kristof Bal
Submitted on: 08 Apr 2021
Last revised: 02 Nov 2021
Publication: K. M. Bal, E. C. Neyts, Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption, Journal of Physics D: Applied Physics 54, 394004 (2021)

PLUMED input files

File Compatible with
h2-diss/ni001/plumed.inp tested on v2.8 tested on master with LOAD
h2-diss/ni111-excited/plumed.inp tested on v2.8 tested on master with LOAD
h2-diss/ni111/plumed.inp tested on v2.8 tested on master with LOAD
h2-diss/ni211/plumed.inp tested on v2.8 tested on master with LOAD
ch4-base/asymm-sample/plumed.inp tested on v2.8 tested on master
ch4-base/symm-param/plumed.inp tested on v2.8 tested on master
ch4-base/symm-sample/plumed.inp tested on v2.8 tested on master
ch4-base/bend-sample/plumed.inp tested on v2.8 tested on master
ch4-base/asymm-param/plumed.inp tested on v2.8 tested on master
ch4-base/bend-param/plumed.inp tested on v2.8 tested on master
ch4-diss/ni111-asymm/plumed.inp tested on v2.8 tested on master with LOAD
ch4-diss/ni111-symm/plumed.inp tested on v2.8 tested on master with LOAD
ch4-diss/ni001/plumed.inp tested on v2.8 tested on master with LOAD
ch4-diss/ni111/plumed.inp tested on v2.8 tested on master with LOAD
ch4-diss/ni111-bend/plumed.inp tested on v2.8 tested on master with LOAD
ch4-diss/ni211/plumed.inp tested on v2.8 tested on master with LOAD
h2-base/param/plumed.inp tested on v2.8 tested on master
h2-base/sample/plumed.inp tested on v2.8 tested on master

Last tested: 30 Nov 2021, 15:21:39

Project description and instructions
Used with a recent LAMMPS snapshot. Matching LAMMPS inputs are provided as well, and seemingly missing LAMMPS input data should be available in the data/ dir.

Submission history
[v1] 08 Apr 2021: original submission
[v2] 02 Nov 2021: updated doi

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plumeDnest:21.013