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題 名 | Long-Range Corrections to Molecular Simulation of Vapor-Liquid and Interfacial Properties of a Lennard-Jones Fluid=包含長距離作用力修正項之分子模擬應用於Lennard-Jones流體之汽液與界面特性計算 |
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作 者 | Guo,Mingxue; Lu,Benjamin C. Y.; | 書刊名 | Journal of the Chinese Institute of Chemical Engineers |
卷 期 | 27:4 1996.07[民85.07] |
頁 次 | 頁205-211 |
分類號 | 341.3453 |
關鍵詞 | Lennard-Jones流體; 汽液; 界面特性; Inhomogeneous system; Long-range corrections; Lennard-jones fluid; Coexistence properties; Interfacial thickness; Surface tension; |
語 文 | 英文(English) |
英文摘要 | The vapor-liquid interface of a system of Lennard-Jonese (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 configerational energy is proportional to the square of local density. Several simulation runs have been performed by incorporating the proposed spproach in the calculation of bulk phase equilibrium values and the interfacial properties. The simulated coexistence properties are found to the 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. |
本系統中英文摘要資訊取自各篇刊載內容。