Temporal acceleration of spatially distributed kinetic Monte Carlo simulations
- Department of Chemical Engineering and Center for Catalytic Science and Technology (CCST), University of Delaware, Newark, DE 19716-3110, (United States)
The computational intensity of kinetic Monte Carlo (KMC) simulation is a major impediment in simulating large length and time scales. In recent work, an approximate method for KMC simulation of spatially uniform systems, termed the binomial {tau}-leap method, was introduced [A. Chatterjee, D.G. Vlachos, M.A. Katsoulakis, Binomial distribution based {tau}-leap accelerated stochastic simulation, J. Chem. Phys. 122 (2005) 024112], where molecular bundles instead of individual processes are executed over coarse-grained time increments. This temporal coarse-graining can lead to significant computational savings but its generalization to spatially lattice KMC simulation has not been realized yet. Here we extend the binomial {tau}-leap method to lattice KMC simulations by combining it with spatially adaptive coarse-graining. Absolute stability and computational speed-up analyses for spatial systems along with simulations provide insights into the conditions where accuracy and substantial acceleration of the new spatio-temporal coarse-graining method are ensured. Model systems demonstrate that the r-time increment criterion of Chatterjee et al. obeys the absolute stability limit for values of r up to near 1.
- OSTI ID:
- 20687274
- Journal Information:
- Journal of Computational Physics, Vol. 211, Issue 2; Other Information: DOI: 10.1016/j.jcp.2005.06.004; PII: S0021-9991(05)00289-5; Copyright (c) 2005 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
- Country of Publication:
- United States
- Language:
- English
Similar Records
Multiscale Mathematics for Biomass Conversion to Renewable Hydrogen
Multinomial Tau-Leaping Method for Stochastic Kinetic Simulations