Abstract
Kinetic Monte Carlo (KMC) has been widely used in the simulation of polymeric reactions. The power of KMC is highlighted by its ability to keep track of the length and sequence of every radical or polymer chain, while it is computationally more expensive than deterministic kinetic models. This paper introduces an acceleration method that significantly reduces the computational cost of KMC simulations, while keeping the same features as the full kinetic Monte Carlo simulations. Case studies are used to demonstrate the general applicability of this method to free radical copolymerization.
Original language | English (US) |
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Pages (from-to) | 4013-4021 |
Number of pages | 9 |
Journal | AIChE Journal |
Volume | 63 |
Issue number | 9 |
DOIs | |
State | Published - Sep 2017 |
Keywords
- free radical polymerization
- hybrid algorithm
- kinetic Monte Carlo
- kinetics and catalysis
- reaction engineering
- scaling
- sequence
ASJC Scopus subject areas
- Biotechnology
- Environmental Engineering
- General Chemical Engineering