Multiscale stochastic simulations of chemical reactions with regulated scale separation
- Chair of Computational Science, Clausiusstrasse 33, ETH Zurich, CH-8092 (Switzerland)
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 τ 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.
- OSTI ID:
- 22233605
- Journal Information:
- Journal of Computational Physics, Vol. 244; Other Information: Copyright (c) 2012 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
Supervised parallel-in-time algorithm for long-time Lagrangian simulations of stochastic dynamics: Application to hydrodynamics
Asynchronous τ-leaping