Monte Carlo simulations of structure and entanglements in polymer melts

被引：2

作者：

Moorthi, Krzysztof ^{[1
]}

Kamio, Kazunori ^{[2
]}

Ramos, Javier ^{[3
]}

Theodorou, Doros N. ^{[4
]}

机构：

[1] Mitsui Chem Inc, Computat Sci Grp, Sodegaura, Chiba, Japan

[2] MC Anal & Consulting Serv, Sodegaura, Chiba, Japan

[3] IEM CSIC, Dept Macromol Phys, Madrid, Spain

[4] Natl Tech Univ Athens, Dept Mat Sci & Engn, Athens, Greece

来源：

MOLECULAR SIMULATION | 2015年 / 41卷 / 10-12期

关键词：

entanglements; polyolefins; Monte Carlo; primitive path analysis; UNITED-ATOM DESCRIPTION; TRANSFERABLE POTENTIALS; TOPOLOGICAL ANALYSIS; PHASE-EQUILIBRIA; ALGORITHMS; LENGTH;

D O I：

10.1080/08927022.2014.931583

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Atomistic models of short chain branched (SCB) polyethylene melts have been equilibrated at 450K using a connectivity altering Monte Carlo method. Quantities related to the chain dimensions and entanglements have been determined. The simulated tube diameters, < a(pp)> of SCB melts are found to scale with the backbone weight fraction, phi, as < a(pp)> similar to phi(-0.46), close to the scaling predicted by the binary contact model, < a(pp)> similar to phi(-0.5). Similar relationships are observed experimentally for polymer solutions, and reproduced by the present methods.

引用

页码：993 / 995

页数：3

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