Existing kinetic Monte Carlo (KMC) frameworks for the simulation of adsorption, desorption, diffusion, and reaction on a lattice often assume that each participating species occupies a single site and represent elementary events involving a maximum of two sites. However, these assumptions may be inadequate, especially in the case of complex chemistries, involving multidentate species or complex coverage and neighboring patterns between several lattice sites. We have developed a novel approach that employs graph-theoretical ideas to overcome these challenges and treat easily complex chemistries. As a benchmark, the Ziff-Gulari-Barshad system is simulated and comparisons of the computational times of the graph-theoretical KMC and a simpler KMC approach are made. Further, to demonstrate the capabilities of our framework, the water-gas shift chemistry on Pt(111) is simulated.
Skip Nav Destination
Article navigation
7 June 2011
Research Article|
June 07 2011
A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics
Michail Stamatakis;
Michail Stamatakis
Department of Chemical Engineering,
University of Delaware
, Newark, Delaware 19716, USA
Search for other works by this author on:
Dionisios G. Vlachos
Dionisios G. Vlachos
a)
Department of Chemical Engineering,
University of Delaware
, Newark, Delaware 19716, USA
Search for other works by this author on:
a)
Author to whom correspondence should be addressed. Electronic mail: [email protected]. Tel.: 302-831-2830.
J. Chem. Phys. 134, 214115 (2011)
Article history
Received:
March 03 2011
Accepted:
May 12 2011
Citation
Michail Stamatakis, Dionisios G. Vlachos; A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics. J. Chem. Phys. 7 June 2011; 134 (21): 214115. https://doi.org/10.1063/1.3596751
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.
Related Content
Critical properties of the Ziff, Gulari, and Barshad (ZGB) model with inert sites
J. Chem. Phys. (August 2014)
Effect of CO desorption and coadsorption with O on the phase diagram of a Ziff–Gulari–Barshad model for the catalytic oxidation of CO
J. Chem. Phys. (November 2009)
Computation of nucleation at a nonequilibrium first-order phase transition using a rare-event algorithm
J. Chem. Phys. (November 2010)
Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions
J. Chem. Phys. (December 2013)