Multiscale stochastic simulations of chemical reactions with regulated scale separation

Authors:
Petros Koumoutsakos;Justin Feigelman
Affiliations:
Chair of Computational Science, Clausiusstrasse 33, ETH Zurich, CH-8092, Switzerland;Chair of Computational Science, Clausiusstrasse 33, ETH Zurich, CH-8092, Switzerland
Venue:
Journal of Computational Physics
Year:
2013

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Abstract

We present a coupling of multiscale frameworks with accelerated stochastic simulation algorithms for systems of chemical reactions with disparate propensities. The algorithms regulate the propensities of the fast and slow reactions of the system, using alternating micro and macro sub-steps simulated with accelerated algorithms such as @t and R-leaping. The proposed algorithms are shown to provide significant speedups in simulations of stiff systems of chemical reactions with a trade-off in accuracy as controlled by a regulating parameter. More importantly, the error of the methods exhibits a cutoff phenomenon that allows for optimal parameter choices. Numerical experiments demonstrate that hybrid algorithms involving accelerated stochastic simulations can be, in certain cases, more accurate while faster, than their corresponding stochastic simulation algorithm counterparts.