NDLI: Towards larger spatiotemporal scales in polymer simulations

Content Provider	Springer Nature Link
Author	Li, YanChun Wang, YongLei Li, ZhanWei Liu, Hong Lü, ZhongYuan
Copyright Year	2013
Abstract	Molecular dynamics simulations are useful tools to unveil molecular mechanisms of polymer phase separation, self-assembly, adsorption, and so on. Due to large molecular size and slow relaxation of the polymer chains, a great amount of issues related to large-distance chain displacement cannot be tackled easily with conventional molecular dynamic simulations. Systematic coarse-graining and enhanced sampling methods are two types of improvements that can boost spatiotemporal scales in polymer simulations. We present two typical ways to obtain the coarse-graining potential either by fitting to correct liquid structures or by fitting to available thermodynamic properties of polymer systems. The newly proposed anisotropic coarse-grained particle model can be used to describe aggregation and assembly of polymeric building blocks from disk-like micelles to Janus particles. We also present a stochastic polymerization model combined with coarse-grained simulations to investigate the problems strongly influenced by the coupling of polymerization and excluded volume effects. Finally, a facile implementation of integrated tempering sampling method is illustrated to be very efficient on bypassing local energy minima and having access to true equilibrium polymer structures.
Starting Page	3595
Ending Page	3599
Page Count	5
File Format	PDF
ISSN	10016538
Journal	Chinese Science Bulletin
Volume Number	58
Issue Number	30
e-ISSN	18619541
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2013-07-24
Publisher Place	Berlin, Heidelberg
Access Restriction	Subscribed
Subject Keyword	molecular dynamics simulation spatiotemporal scale polymer simulation Science Life Sciences Physics Chemistry/Food Science Earth Sciences Engineering
Content Type	Text
Resource Type	Article
Subject	Multidisciplinary

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