Expanded grand canonical and Gibbs ensemble Monte Carlo simulation of polymers

被引：183
|
作者：
Escobedo, FA
dePablo, JJ
机构：
来源：
JOURNAL OF CHEMICAL PHYSICS | 1996年 / 105卷 / 10期
关键词：
D O I：
10.1063/1.472257
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 novel formalism is presented for simulation of polymers in expanded grand canonical and expanded Gibbs ensembles. Molecular creation and destruction attempts are replaced by transition attempts between states of a tagged chain of variable length. Results are presented for expanded grand canonical simulations of hard-core chain fluids in the bulk and in a slit pore and for expanded Gibbs ensemble simulations of vapor-liquid equilibria for square-well chains. (C) 1996 American Institute of Physics.
引用
收藏
页码：4391 / 4394
页数：4
相关论文
共 50 条
  • [31] Application of grand-canonical ensemble Monte Carlo simulation in metals using cavity-biased method
    Yu, Ping
    Zhu, Guo-zhen
    Wen, Mao
    MOLECULAR SIMULATION, 2020, 46 (10) : 736 - 742
  • [32] A comparison between two massively parallel algorithms for Monte Carlo computer simulation: An investigation in the grand canonical ensemble
    Heffelfinger, GS
    Lewitt, ME
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1996, 17 (02) : 250 - 265
  • [33] GIBBS ENSEMBLE MONTE CARLO SIMULATION OF VAPORLIQUID EQUILIBRIA FOR SIMPLE FLUIDS
    郭明学
    汪文川
    卢焕章
    Journal of Chemical Industry and Engineering, 1992, (02) : 225 - 234
  • [34] A Comparison between Two Massively Parallel Algorithms for Monte Carlo Computer Simulation: An Investigation in the Grand Canonical Ensemble
    J Comput Chem, (250):
  • [35] Grand-Canonical Monte Carlo Simulation Study of Polyelectrolyte Diode
    Lee, Eonji
    Han, Ji-hyung
    Chang, Rakwoo
    Chung, Taek Dong
    INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009), 2012, 1504 : 1239 - 1242
  • [36] Grand canonical monte carlo simulation of water positions in crystal hydrates
    1600, (116):
  • [37] Grand canonical Monte Carlo simulation of an electrolyte with a solvent primitive model
    Wu, GW
    Lee, M
    Chan, KY
    CHEMICAL PHYSICS LETTERS, 1999, 307 (5-6) : 419 - 424
  • [38] Grand canonical Monte Carlo simulation on adsorption of aniline on the ice surface
    Fu, Zihao
    He, Ning
    Zhou, Putian
    Xie, Hong-Bin
    Fu, Zhiqiang
    Liu, Cong
    Chen, Jingwen
    JOURNAL OF MOLECULAR LIQUIDS, 2019, 290
  • [39] Local Grand Canonical Monte Carlo Simulation Method for Confined Fluids
    Phuong Vo
    Lu, Hongduo
    Ma, Ke
    Forsman, Jan
    Woodward, Clifford E.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (12) : 6944 - 6957
  • [40] Adsorption of benzene and propene in β zeolite by grand canonical Monte Carlo simulation
    Sun Xiao-Yan
    Li Jian-Wei
    Li Ying-Xia
    Chen Biao-Hua
    ACTA CHIMICA SINICA, 2008, 66 (15) : 1810 - 1814
12345