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Monte Carlo Simulations of Density Profiles for Hard-Sphere Chain Fluids Confined Between
Surfaces

WANG Bingqiang; CAI Jun; LIU Honglai; HU Ying   

  1. Department of Chemistry, East China University of Science and Technology, Shanghai 200237,
    China
  • Received:1900-01-01 Revised:1900-01-01 Online:2001-06-28 Published:2001-06-28
  • Contact: WANG Bingqiang

硬球链流体在狭缝中密度分布的Monte Carlo模拟

王丙强; 蔡钧; 刘洪来; 胡英   

  1. Department of Chemistry, East China University of Science and Technology, Shanghai 200237,
    China
  • 通讯作者: 王丙强

Abstract: Covering a wide range of bulk densities, density profiles for hard-sphere chain fluids
(HSCFs) with chain length of 3,4,8,20,32 and 64 confined between two surfaces were obtained
by Monte Carlo simulations using extended continuum configurational-bias (ECCB) method. It
is shown that the enrichment of beads near surfaces is happened at high densities due to
the bulk packing effect, on the contrary, the depletion is revealed at low densities owing
to the configurational entropic contribution. Comparisons with those calculated by density
functional theory presented by Cai et al. indicate that the agreement between simulations
and predictions is good. Compressibility factors of bulk HSCFs calculated using volume
fractions at surfaces were also used to test the reliability of various equations of state
of HSCFs by different authors.

Key words: molecular simulation, Monte Carlo method, hard-sphere chain fluid, density profile, density functional theory, compressibility factor

摘要: Covering a wide range of bulk densities, density profiles for hard-sphere chain fluids
(HSCFs) with chain length of 3,4,8,20,32 and 64 confined between two surfaces were obtained
by Monte Carlo simulations using extended continuum configurational-bias (ECCB) method. It
is shown that the enrichment of beads near surfaces is happened at high densities due to
the bulk packing effect, on the contrary, the depletion is revealed at low densities owing
to the configurational entropic contribution. Comparisons with those calculated by density
functional theory presented by Cai et al. indicate that the agreement between simulations
and predictions is good. Compressibility factors of bulk HSCFs calculated using volume
fractions at surfaces were also used to test the reliability of various equations of state
of HSCFs by different authors.

关键词: molecular simulation;Monte Carlo method;hard-sphere chain fluid;density profile;density functional theory;compressibility factor