Multiscale Modeling of Branch Length in Butyl Acrylate Solution Polymerization: Molecular Versus Continuum Kinetics

作者：Rawlston Jonathan A; Schork Francis Joseph; Grover Martha A^*

来源：Macromolecular Theory and Simulations, 2011, 20(8): 645-659.

DOI：10.1002/mats.201000094

• branch length
• butyl acrylate
• kinetics(polym.)
• Monte Carlo simulation
• radical polymerization

A well-mixed kinetic Monte Carlo (KMC) simulation is used to examine branch formation by both backbiting and intermolecular chain transfer to polymer in the solution polymerization of butyl acrylate. The results of the KMC simulations are compared to those of a rate-equation simulation based on ordinary differential equations. The rate-equation simulation is modified based on insight gained from the KMC simulation. While the KMC simulation requires significantly more computational time, its high resolution is advantageous when studying the branching topology of individual molecules.

• 出版日期2011-9-23