• 作者： Guo, Mingxue; Lu, Benjamin C.Y.
• 中文摘要： --
• 英文摘要： The vapor-liquid interface of a system of Lennard- Jones (12, 6) molecules has been studied by Monte Carlo method. In order to simulate the full potential properties, a concept of local long-range corrections (LLRC) is proposed to compensate for the missing long-range portion of the potential in the simulation in such inhomogeneous systems due to the presence of interface. A first-order approximation expression has been derived and analyzed. It is found that the first-order approximation of LLRC for the configurational energy is proportional to the square of local density. Several simulation runs have been performed by incorporating the proposed approach in the calculation of bulk phase equilibrium values and the interfacial properties. The simulated coexistence properties are found to be in excellent agreement with those obtained from the Gibbs ensemble method. In addition, simulated surface tension and interfacial thickness are satisfactorily compared with literature values.
• 中文關鍵字： 非均相系統; 長矩離修正項; Lennard-Jones流體; 共存性質; 界面厚度; 表面張力
• 英文關鍵字： Inhomogeneous System; Long-Range Correction; Lennard-Jones Fluid; Coexistence Property; Interface Thickness; Surface Tension