DOI: 10.1063/1.3596751. A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics

A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics

10.1063/1.3596751

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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.

Bibliography

Stamatakis, M., & Vlachos, D. G. (2011). A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics. The Journal of Chemical Physics, 134(21).

Authors 2

Michail Stamatakis (first)
Dionisios G. Vlachos (additional)

References 45 Referenced 200

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{'key': '2023062605154633400_c15', 'article-title': 'First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: concepts, status and frontiers', 'volume-title': 'Modeling Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System', 'author': 'Deutschmann', 'year': '2010'} / Modeling Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System / First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: concepts, status and frontiers by Deutschmann (2010)
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See supplementary material at http://dx.doi.org/10.1063/1.3596751 for: (1) Rate expressions for elementary steps involving gas species; (2) Comparison of the computational times of graph-theoretical KMC and a simpler KMC approach; (3) Water-gas shift elementary reaction patterns; (4) Data used in the rate constant calculations; (5) Effect of Diffusion; (6) Error estimates for the Arrhenius plot.
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Dates

Type	When
Created	14 years, 2 months ago (June 7, 2011, 6:52 p.m.)
Deposited	2 years, 1 month ago (June 26, 2023, 1:15 a.m.)
Indexed	4 days, 7 hours ago (Aug. 21, 2025, 1:07 p.m.)
Issued	14 years, 2 months ago (June 7, 2011)
Published	14 years, 2 months ago (June 7, 2011)
Published Online	14 years, 2 months ago (June 7, 2011)
Published Print	14 years, 2 months ago (June 7, 2011)

Funders 1

U.S. Department of Energy 10.13039/100000015
Region: Americas
gov (National government)
Labels8
1. Energy Department
2. Department of Energy
3. United States Department of Energy
4. ENERGY.GOV
5. US Department of Energy
6. USDOE
7. DOE
8. USADOE
Awards1
1. DE-FG02-05ER25702

BibTeX

@article{Stamatakis_2011, title={A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics}, volume={134}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3596751}, DOI={10.1063/1.3596751}, number={21}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Stamatakis, Michail and Vlachos, Dionisios G.}, year={2011}, month=jun }

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