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Multiscale simulations of the structure and dynamics of stereoregular poly(methyl methacrylate)s.

Abstract：

:The chain tacticity of a polymer is a key influence on its structure and dynamics, which ultimately determine its properties. While they have great potential to elucidate the influence of chain tacticity, all-atom molecular simulations are often restricted to short chains and small systems. In this work, two typical stereoregular poly(methyl methacrylate) melts were investigated via multiscale simulations. To improve computational efficiency, systematic coarse-graining was first performed. While the coarse-grained molecular dynamics simulations were able to show the effects of tacticity on intramolecular structure and intermolecular interactions, they were not able to reproduce the exact structural distribution or even the effects of tacticity on the dynamics. An alternative reverse-mapping scheme was therefore developed specifically to treat chain configurations in a direct geometric way. The backmapped all-atomistic simulations were found to accurately reproduce the microscopic features of the polymers. Since the effects of tacticity are rather subtle and therefore difficult to discern, this multiscale simulation scheme is a very important method of investigating complex high molecular weight polymer systems.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Wu C

doi

10.1007/s00894-014-2377-3

subject

Has Abstract

pub_date

2014-08-01 00:00:00

pages

2377

issue

8

eissn

1610-2940

issn

0948-5023

journal_volume

20

pub_type

杂志文章

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