Transferability of a coarse-grained atactic polystyrene model: the non-bonded potential effect-Reference-Cited by-同舟云学术

Transferability of a coarse-grained atactic polystyrene model: the non-bonded potential effect

Published:2016 Issue:43 Volume:18 Page:29808-29824
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Xiao Qiang¹²³⁴⁵,Guo Hongxia¹²³⁴⁵

Affiliation:

1. Beijing National Laboratory for Molecular Sciences

2. Joint Laboratory of Polymer Sciences and Materials

3. State Key Laboratory of Polymer Physics and Chemistry

4. Institute of Chemistry

5. Chinese Academy of Sciences

Abstract

In this paper, we construct an efficient and simple coarse grained (CG) model for atactic polystyrene (PS) by using a 1 : 1 mapping scheme at 463 K and 1 atm pressure and derive the corresponding bonded and non-bonded potentials in the CG force field (FF) via a direct Boltzmann inversion approach and a combined structure-based and thermodynamic quantities-based CG method, respectively.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP03753D

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