| 密度泛函理论在非极性纯流体表面性质研究中的应用 |
| |
| 引用本文： | 吴畏,陆九芳,付东,刘金晨,李以圭. 密度泛函理论在非极性纯流体表面性质研究中的应用[J]. 中国化学工程学报, 2004, 12(2): 256-262 |
| |
| 作者姓名： | 吴畏 陆九芳 付东 刘金晨 李以圭 |
| |
| 作者单位： | DepartmentofChemicalEngineering,TsinghuaUniversity,Beijing100084,China |
| |
| 基金项目： | 国家自然科学基金，the Fundamental Research Fund of Tsinghua University of China |
| |
| 摘 要： | The density functional theory, simplified by the local density approximation and mean-field approximation, is applied to study the surface properties of pure non-polar fluids. A reasonable long rang correction is adopted to avoid the truncation of the potential. The perturbation theory is applied to establish the equation for the phase equilibrium, in which the hard-core chain fluid is as the reference fluid and the Yukawa potential is used as the perturbation term. Three parameters, elk, d and ms, are regressed from the vapor-liquid equilibria, and the surface properties, including density profile, surface tension and local surface tension profile are predicted with these parameters.
|
| 关 键 词： | 表面性质 密度函数理论 无极性流体 表面张力 分子模拟技术 |
| 修稿时间： | |
Study on Surface Properties for Non-polar Fluids with Density Functional Theory |
| |
| WU Wei,LU Jiufang,FU Dong,LIU Jinchen,LI Yigui. Study on Surface Properties for Non-polar Fluids with Density Functional Theory[J]. Chinese Journal of Chemical Engineering, 2004, 12(2): 256-262 |
| |
| Authors: | WU Wei LU Jiufang FU Dong LIU Jinchen LI Yigui |
| |
| Affiliation: | Department of Chemical Engineering, Tsinghua University, Beijing 100084, China;Department of Chemical Engineering, Tsinghua University, Beijing 100084, China;Department of Chemical Engineering, Tsinghua University, Beijing 100084, China;Department of Chemical Engineering, Tsinghua University, Beijing 100084, China;Department of Chemical Engineering, Tsinghua University, Beijing 100084, China |
| |
| Abstract: | The density functional theory, simplified by the local density approximation and mean-field approximation, is applied to study the surface properties of pure non-polar fluids. A reasonable long rang correction is adopted to avoid the truncation of the potential. The perturbation theory is applied to establish the equation for the phase equilibrium, in which the hard-core chain fluid is as the reference fluid and the Yukawa potential is used as the perturbation term. Three parameters, ε/k, d and ms, are regressed from the vapor-liquid equilibria, and the surface properties, including density profile, surface tension and local surface tension profile are predicted with these parameters. |
| |
| Keywords: | density functional theory surface tension density profile pure non-polar fluids |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《中国化学工程学报》浏览原始摘要信息 |
|
点击此处可从《中国化学工程学报》下载全文 |
|
