文献类型：期刊文献

英文题名：Monte Carlo simulations of density profiles for hard-sphere chain fluids confined between surfaces

作者：Wang, B.[1]; Cai, J.[1]; Liu, H.[1]; Hu, Y.[1]

机构：[1]E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China

年份：2001

卷号：9

期号：2

起止页码：156

外文期刊名：CHINESE JOURNAL OF CHEMICAL ENGINEERING

收录：;EI(收录号：2001326604164);WOS:【SCI-EXPANDED(收录号:WOS:000169442700008)】；

语种：英文

外文关键词：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.