Acceleration of kinetic monte carlo simulations of free radical copolymerization: A hybrid approach with scaling
作者： Hanyu Gao , Linda J. Broadbelt , Ivan A. Konstantinov , Steven G. Arturo
DOI: 10.1002/AIC.15751
关键词:
摘要: Kinetic Monte Carlo (KMC) has been widely used in the simulation of polymeric reactions. The power KMC is highlighted by its ability to keep track length and sequence every radical or polymer chain, while it computationally more expensive than deterministic kinetic models. This paper introduces an acceleration method that significantly reduces computational cost simulations, keeping same features as full simulations. Case studies are demonstrate general applicability this free copolymerization. © 2017 American Institute Chemical Engineers AIChE J, 63: 4013–4021,
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