A CONTINUOUS MONTE-CARLO METHOD FOR GROWTH AND EQUILIBRATION OF POLYMER-CHAINS AT HIGH-DENSITIES

被引：14

作者：

GUPTA, S ^{[1
]}

WESTERMANNCLARK, GB ^{[1
]}

BITSANIS, I ^{[1
]}

机构：

[1] UNIV FLORIDA,DEPT CHEM ENGN,GAINESVILLE,FL 32611

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 01期

关键词：

D O I：

10.1063/1.465091

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：

We have developed an off-lattice Monte Carlo method for growth and equilibration of dense liquids consisting of polymer chains with realistic intramolecular architecture. Our technique is a continuous generalization of the lattice scheme developed by Kolinski et al. [J. Chem. Phys. 84, 1922 (1986)]. The method succeeded in growing alkane chains with chain length up to 25 at high liquid densities. Comparison with earlier molecular dynamics studies shows that our method produces fully equilibrated configurations of dense alkane liquids very efficiently.

引用

页码：634 / 637

页数：4

共 9 条

[1] MOLECULAR-DYNAMICS SIMULATIONS OF THE STRUCTURE AND DYNAMICS OF CONFINED POLYMER MELTS [J].