Simulation of bulk, confined, and polydisperse systems. II. Application to chain systems

被引:12
作者
Escobedo, FA [1 ]
机构
[1] Cornell Univ, Sch Chem Engn, Ithaca, NY 14853 USA
关键词
D O I
10.1063/1.1397331
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
By employing the Massieu formalism presented in the preceding paper, Monte Carlo methods and extrapolation techniques are combined to simulate polymers with chain-length polydispersity. Semigrand canonical and grand canonical ensembles supplemented by identity exchange moves and expanded-ensemble moves have been tailored to simulate both thermodynamic properties and the structure of various coarse-grained model systems. It is demonstrated that the proposed methods can be used to simulate systems with arbitrary molecular weight distribution (e.g., to match experimental data), bulk-pore partitioning of polymer solutions, and liquid-liquid equilibrium of polydisperse polymer melts. (C) 2001 American Institute of Physics.
引用
收藏
页码:5653 / 5661
页数:9
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