A coarse-grained model for capturing the helical behavior of isotactic polypropylene-Reference-Cited by-同舟云学术

A coarse-grained model for capturing the helical behavior of isotactic polypropylene

Published:2022 Issue:15 Volume:18 Page:3076-3086
ISSN:1744-683X
Container-title:Soft Matter
language:en
Short-container-title:Soft Matter

Author:

Sigalas Nikolaos I.¹²^ORCID,Anogiannakis Stefanos D.²³^ORCID,Theodorou Doros N.²³^ORCID,Lyulin Alexey V.¹⁴^ORCID

Affiliation:

1. Soft Matter and Biological Physics Group, Department of Applied Physics, Technische Universiteit Eindhoven, 5600, MB, Eindhoven, The Netherlands

2. Dutch Polymer Institute, P.O. Box 902, 5600 AX Eindhoven, The Netherlands

3. Computational Materials Science and Engineering Group, School of Chemical Engineering, National Technical University of Athens (NTUA), GR-15780 Athens, Greece

4. Center for Computational Energy Research (CCER), P.O. Box 513, 5600 MB Eindhoven, The Netherlands

Abstract

A new coarse-grained force field for isotactic polypropylene (iPP) has been developed based on a single unperturbed chain Monte Carlo algorithm. The model reproduces the helical behavior of iPP and predicts structural properties sufficiently well.

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/SM/D2SM00200K

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