Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts

被引：46

作者：

Carbone, Paola ^{[1
]}

Karimi-Varzaneh, Hossein Ali ^{[2
]}

Mueller-Plathe, Florian ^{[2
]}

机构：

[1] Univ Manchester, Sch Chem Engn & Analyt Sci, Manchester M60 1QD, Lancs, England

[2] Tech Univ Darmstadt, Eduard Zintl Inst Anorgan & Phys Chem, D-64287 Darmstadt, Germany

来源：

FARADAY DISCUSSIONS | 2010年 / 144卷

关键词：

MONTE-CARLO-SIMULATION; MOLECULAR-DYNAMICS SIMULATION; ANGLE NEUTRON-SCATTERING; ATOMISTIC SIMULATION; ATACTIC POLYSTYRENE; MULTISCALE SIMULATION; COMPUTER-SIMULATIONS; GLASSY POLYSTYRENES; LOCAL-STRUCTURE; N-ALKANES;

D O I：

10.1039/b902363a

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：

A technique to prepare well-equilibrated polymer melts is presented. The method, named fine-graining, consists of two steps: the generation of continuum random walks characterized by different Kuhn lengths and the insertion of the atomistic units on the "parent'' random walk chains. The procedure ensures a good equilibration at long as well as short length-scales and it is very easy to implement. Melts of polyethylene, atactic polystyrene and polyamide-66 are equilibrated with this technique and their long and short range structural properties can be successfully compared with previous simulation and experimental data.

引用

页码：25 / 42

页数：18

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