| 硬球链流体在狭缝中密度分布的Monte Carlo模拟 |
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| 引用本文： | 王丙强,蔡钧,刘洪来,胡英.硬球链流体在狭缝中密度分布的Monte Carlo模拟[J].中国化学工程学报,2001,9(2):156-161. |
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| 作者姓名： | 王丙强 蔡钧 刘洪来 胡英 |
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| 作者单位： | DepartmentofChemistry,EastChinaUniversityofScienceandTechnology,Shanghai200237,China |
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| 基金项目： | Supported by the National Science Foundation of China (No. 29736170, No. 20025618) and the Doctoral Research Foundation by Ministry of Education of China (No. 1999025103). Additional support provided by the Visiting Researcher Foundation of University La |
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| 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 configurationai-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 configurationai 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 eauations of state of HSCFs by different authors.
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| 关 键 词： | 硬球链流体 链长 狭缝 密度分布 蒙特卡洛模拟 密度泛函理论 流体力学 |
| 修稿时间： | |
Monte Carlo Simulations of Density Profiles for Hard-Sphere Chain Fluids Confined Between Surfaces |
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| Wang Bingqiang,CAI Jun,Liu Honglai,HU Ying.Monte Carlo Simulations of Density Profiles for Hard-Sphere Chain Fluids Confined Between Surfaces[J].Chinese Journal of Chemical Engineering,2001,9(2):156-161. |
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| Authors: | Wang Bingqiang CAI Jun Liu Honglai HU Ying |
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| Affiliation: | Department of Chemistry, East China University of Science and Technology, Shanghai 200237, China |
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| 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. |
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| Keywords: | molecular simulation Monte Carlo method hard-sphere chain fluid density profile density functional theory compressibility factor |
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