| HCFC-R22的等效Stockmayer势能模型及汽液平衡分子模拟 |
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| 引用本文： | 金文正,汪文川. HCFC-R22的等效Stockmayer势能模型及汽液平衡分子模拟[J]. 化学学报, 2000, 58(1): 60-64 |
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| 作者姓名： | 金文正 汪文川 |
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| 作者单位： | 北京化工大学化学工程学院 |
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| 基金项目： | 国家自然科学基金(29776004)资助项目，国家高性能计算基金(970042)资助项目 |
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| 摘 要： | 采用等效Stockmayer势能模型得到R22的势能参数,并应用Gibbs系综模拟汽液平衡予以考察。模拟中,采用了Metropolis抽样及周期边界条件。模拟结果表明饱和液体密度精度较高,且饱和蒸汽的密度及蒸汽压的结果也十分令人满意,说明等效Stockmayer势能模型方法的可靠性和可行性。
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| 关 键 词： | 汽液平衡 氢氯氟烃 分子模拟 极性分子 |
| 修稿时间： | 1999-01-26 |
The effective Stockmayer potential model method and vapor-liquid equilibrium simulation of HCFC-R22 |
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| JIN Wen-Zheng,WANG Wen-Chuan. The effective Stockmayer potential model method and vapor-liquid equilibrium simulation of HCFC-R22[J]. Acta Chimica Sinica, 2000, 58(1): 60-64 |
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| Authors: | JIN Wen-Zheng WANG Wen-Chuan |
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| Affiliation: | JIN Wen-Zheng,WANG Wen-Chuan( College of Chemical Enginearing,Beijng University of Chemical Technology, Baijing, 100029) |
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| Abstract: | The potential parameters of HCFC - R22 have been determined using the effective Stockmayer potential model developed by Gao, Wang and Zeng. The parameters have been tested through vapor - liquid equilibria in terms of the Gibbs ensemble Monte Carlo simulation. In the simulation, the Metropolis sampling method and periodic boundary conditions are used. The results of the simulation are in excellent agreement with the experimental data. It indicates that the effective Stockmayer potential model is a good representation of HCFC molecules. |
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| Keywords: | Gibbs ensemble the effective Stockmayer potential model HCFC-R22 |
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