| 基于化学缔合的链状YUKAWA流体的状态方程 |
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| 引用本文： | 冯剑,刘洪来,胡英.基于化学缔合的链状YUKAWA流体的状态方程[J].化工学报,2003,54(7):881-885. |
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| 作者姓名： | 冯剑 刘洪来 胡英 |
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| 作者单位： | 华东理工大学化学系、国家重点化学工程联合实验室，上海 200237 |
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| 基金项目： | 国家自然科学基金资助项目 (No 2 973 6170 ,2 0 0 2 5 618)~~ |
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| 摘 要： | 从Yukawa流体出发，采用化学缔合的统计力学理论建立了链状Yukawa流体的分子热力学模型，其亥氏函数由作为参考流体的硬球Yukawa流体的贡献和链节成键的贡献两部分组成.采用链长为2的链状Yukawa流体压缩因子的Monte Carlo模拟结果关联得到成键贡献项中空穴相关函数，对势能函数参数λ=1.8和λ=3.0时链长为4和8的链状Yukawa流体的压缩因子的预测与Monte Carlo数据能很好地吻合，比Wang和Chiew的微扰理论结果更好.
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| 关 键 词： | 分子热力学模型 链状Yukawa流体 状态方程 亥氏函数 |
| 文章编号： | 0438-1157(2003)07-0881-05 |
| 收稿时间： | 2001-12-23 |
| 修稿时间： | 2001年12月23 |
EQUATION OF STATE FOR CHAIN-LIKE YUKAWA FLUIDS BASED ON CHEMICAL ASSOCIATION |
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| FENG Jian,LIU Honglai,HU Ying.EQUATION OF STATE FOR CHAIN-LIKE YUKAWA FLUIDS BASED ON CHEMICAL ASSOCIATION[J].Journal of Chemical Industry and Engineering(China),2003,54(7):881-885. |
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| Authors: | FENG Jian LIU Honglai HU Ying |
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| Abstract: | A molecular thermodynamic model for the chain-like Yukawa fluid is derived by using statistical mechanics of chemical association. The Helmholtz function contains two terms, a reference term arising from the hard-core Yukawa fluid, and a bonding term due to the bonding of hard-core Yukawa segments. The cavity correlation function is obtained from the Monte Carlo simulation data of compressibility factors of dimer Yukawa fluids. Using this cavity correlation function the equation of state of chain-like Yukawa fluid is expressed analytically.The predicted results of compressibility factors are in excellent agreement with computer simulation of 4-mer and 8-mer chain-like Yukawa fluid for λ=1.8 and λ=3.0.The results are better than that of Wang and Chiew. Meanwhile the equation of state is simpler than SAFT-VR. |
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| Keywords: | molecular thermodynamic model chain-like Yukawa fluid equation of state Helmholtz function |
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