Direct determination of fluid-solid coexistence of square-well fluids confined in narrow cylindrical hard pores

作者：Huang Huan Cong; Chen Wen Wen; Singh Jayant K; Kwak Sang Kyu^*

来源：Journal of Chemical Physics, 2010, 132(22): 224504.

DOI：10.1063/1.3429741

Fluid-solid phase transition and coexistence of square-well fluids confined in narrow cylindrical hard pores are characterized using molecular simulation methods. The equation of state containing a fluid phase, a solid phase and a fluid-solid coexistence state was separately obtained for different attractive ranges of potential well and pore diameters; lambda = 1.2, 1.3, 1.4, and 1.5 for a pore of diameter D = 2.2 sigma, lambda = 1.5 and 1.65 for a pore of diameter D = 2.5 sigma. For lambda = 1.2, 1.3, and 1.4 at pore diameter D = 2.2 sigma, lambda = 1.5 at D = 2.5 sigma, the fluid-solid phase coexistence densities and pressure are close to the hard sphere fluids at the same temperature, while the pressure decreases significantly for lambda = 1.5 at D = 2.2 sigma and lambda = 1.65 at D = 2.5 sigma, respectively. We also report the structural properties of the systems undergoing a phase transition.

• 出版日期2010-6-14
• 单位南阳理工学院