| 新的分子热力学模型及其应用(Ⅰ)——一种新的分子径向分布函数表达式的提出及其检验 |
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| 引用本文： | 李继定 李以圭. 新的分子热力学模型及其应用(Ⅰ)——一种新的分子径向分布函数表达式的提出及其检验[J]. 化工学报, 1990, 41(1): 58-65 |
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| 作者姓名： | 李继定 李以圭 |
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| 作者单位： | 清华大学化学工程系,清华大学化学工程系,清华大学化学工程系,清华大学化学工程系 北京,北京,北京,北京 |
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| 摘 要： | 根据液体的性质、实验现象及统计力学原理,根据总相关函数h(r)与阻尼振动之间存在的相似性,经过分析和数学处理得到了非电解质溶液径向分布函数表达式.应用该式于LJ流体、液态氩以及二元混合溶液体系,计算结果与文验、计算机模拟结果吻合较好.
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| 关 键 词： | 分子热力学 模型 分子 径向分布 |
A New Molecular Thermodynamic Model and Its Applications (l)A New Analytic Equation for Molecular Radial Distribution Function and Its Verification |
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| Li Jiding,Li Yigui,Lu Jiufang and Teng Teng. A New Molecular Thermodynamic Model and Its Applications (l)A New Analytic Equation for Molecular Radial Distribution Function and Its Verification[J]. Journal of Chemical Industry and Engineering(China), 1990, 41(1): 58-65 |
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| Authors: | Li Jiding Li Yigui Lu Jiufang Teng Teng |
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| Affiliation: | Li Jiding,Li Yigui,Lu Jiufang and Teng Teng(Department of Chemical Engineering,Tsinghua University,Beijing) |
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| Abstract: | In this paper an analytic equation for the molecular radial distribution function of liquid solutions is proposed on the basis of the properties of liquid solution, the experimental phenomena, statistical thermodynamics and some similarity between total relation function and damping oscillation. The molecular radial distribution functions for pure Lennard-Jones fluid and for liquid argon calculated by the equation are compared with the computer simulation data and the experimental data with good agreement. Excess mixing enthalpy for several binary liquid mixtures calculated by the new model are also compared with the predictions of other theories and with experimental data. |
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