Stochastic Simulation of Imperfect Mixing in Free Radical Polymerization

A modified algorithm for the stochastic simulation of chemical reactions subject to mass transfer limitation (imperfect mixing) is presented. This algorithm takes into account the mixing by diffusion of the reacting species between two consecutive reactions. The method is used to simulate the effect...

Celý popis

Uloženo v:
Podrobná bibliografie
Vydáno v:Macromolecular symposia. Ročník 271; číslo 1; s. 64 - 74
Hlavní autoři: Hernandez, Hugo F, Tauer, Klaus
Médium: Journal Article Konferenční příspěvek
Jazyk:angličtina
Vydáno: Weinheim Wiley-VCH Verlag 01.09.2008
WILEY-VCH Verlag
WILEY‐VCH Verlag
WILEY
Témata:
Algorithms
Applied sciences
Chemical reactions
Computer simulation
Conversion
Diffusion coefficient
Exact sciences and technology
hybrid stochastic simulation
imperfect mixing
kinetic monte carlo simulation
Mass transfer
Organic polymers
Physicochemistry of polymers
Polymerization
Polymethyl methacrylates
Preparation, kinetics, thermodynamics, mechanism and catalysts
radical polymerization
stochastic simulation algorithm
Stochasticity
trommsdorff effect
Monte Carlo method
Free radical polymerization
Bulk polymerization
Theoretical study
Methyl methacrylate polymer
Stochastic simulation
Chemical reaction kinetics
ISSN:1022-1360, 1521-3900
On-line přístup:Získat plný text
Tagy: Přidat tag
Žádné tagy, Buďte první, kdo vytvoří štítek k tomuto záznamu!
Popis
Shrnutí:A modified algorithm for the stochastic simulation of chemical reactions subject to mass transfer limitation (imperfect mixing) is presented. This algorithm takes into account the mixing by diffusion of the reacting species between two consecutive reactions. The method is used to simulate the effect of mass transfer limitation in free-radical polymerization. Since this is a stiff reaction network, a hybrid stochastic-deterministic approach is considered. The hybrid stochastic algorithm under imperfect mixing (HSSA-IM) is applied to the bulk polymerization of methyl methacrylate up to high conversions. The accuracy of the algorithm relies on the precise determination of diffusion coefficients during the reaction.
Bibliografie:http://dx.doi.org/10.1002/masy.200851107
ark:/67375/WNG-1FMDTCBM-1
Max Planck Society
istex:BFFEC67F9FA92E783919E2DF541B7287783A7051
ArticleID:MASY200851107
ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ObjectType-Article-1
ObjectType-Feature-2
ISSN:1022-1360
1521-3900
DOI:10.1002/masy.200851107