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 exten...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.展开更多
In this work, thermodynamical properties of a two-dimensional （21）） Lennard-Jones （L J） fluid are studied. Here, to increase the accuracy of our theoretical calculations, the correlation functions in three-partic...In this work, thermodynamical properties of a two-dimensional （21）） Lennard-Jones （L J） fluid are studied. Here, to increase the accuracy of our theoretical calculations, the correlation functions in three-particle level （triplet） are applied. To obtain the triplet correlation functions, the Attard＇s source particle method is extended to 21） systems. In the Attard＇s procedure, the inhomogeneous Ornstein Zernike （OZ） equation is solved using the Treizenberg Zwanzwig （TZ） expression and a closure relation like the hy2ernetted-chain （HNC） approximation. In the present work, we also have performed the Monte Carlo （MC） simulation. The theoretical results are in fairly agreement with the MC simulation. Also, our results show that the approach proposed here is suitable to study the 2D LJ fluid.展开更多
基金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
文摘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.
文摘In this work, thermodynamical properties of a two-dimensional （21）） Lennard-Jones （L J） fluid are studied. Here, to increase the accuracy of our theoretical calculations, the correlation functions in three-particle level （triplet） are applied. To obtain the triplet correlation functions, the Attard＇s source particle method is extended to 21） systems. In the Attard＇s procedure, the inhomogeneous Ornstein Zernike （OZ） equation is solved using the Treizenberg Zwanzwig （TZ） expression and a closure relation like the hy2ernetted-chain （HNC） approximation. In the present work, we also have performed the Monte Carlo （MC） simulation. The theoretical results are in fairly agreement with the MC simulation. Also, our results show that the approach proposed here is suitable to study the 2D LJ fluid.
