Journal
MACROMOLECULAR REACTION ENGINEERING
Volume 4, Issue 9-10, Pages 562-577Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/mren.200900073
Keywords
Galerkin method; hybrid algorithm; modeling; Monte-Carlo simulation; polymerization kinetics
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Population balance models describing not only the chain-length distribution of a polymer but also additional properties like branching or composition are still difficult to solve numerically. For simulation of such systems two essentially different approaches are discussed in the literature: deterministic solvers based on rate equations and stochastic Monte-Carlo (MC) strategies based on chemical master equations. The paper presents a novel hybrid approach to polymer reaction kinetics that combines the best of these two worlds. We discuss the theoretical conditions of the algorithm, describe its numerical realization, and show that, if applicable, it is more efficient than full-scale MC approaches and leads to more detailed information in additional property indices than deterministic solvers.
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