NDLI: Efficient stochastic simulation of simultaneous reaction and diffusion in a gas-liquid interface

Content Provider	Springer Nature Link
Author	Carrero Mantilla, J. Duque Tobón, S.
Copyright Year	2013
Abstract	A stochastic simulation of simultaneous reaction and diffusion is proposed for the gas-liquid interface formed in the surface of a gas bubble within a liquid. The interface between a carbon dioxide bubble and an aqueous solution of calcium hydroxide was simulated as an application example, taken from the integrated production of calcium carbonate. First Gillespie’s stochastic simulation algorithm was applied in separate reaction and diffusion simulations. The results from these simulations were consistent with deterministic solutions based on differential equations. However it was observed that stochastic diffusion simulations are extremely slow. The sampling of diffusion events was accelerated applying a group molecule transfer scheme based on the binomial distribution function. Simulations of the reaction-diffusion in the gas-liquid interface based on the standard Gillespie’s stochastic algorithm were also slow. However the application of the binomial distribution function scheme allowed to compute the concentration profiles in the gas-liquid interface in a fraction of the time required with the standard Gillespie’s stochastic algorithm.
Starting Page	1864
Ending Page	1880
Page Count	17
File Format	PDF
ISSN	02599791
Journal	Journal of Mathematical Chemistry
Volume Number	51
Issue Number	7
e-ISSN	15728897
Language	English
Publisher	Springer Netherlands
Publisher Date	2013-05-16
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Stochastic simulation Gillespie method Reaction-diffusion Gas-liquid interface Physical Chemistry Theoretical and Computational Chemistry Math. Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Applied Mathematics Chemistry

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