| SRK-WS-COSMOSAC模型关联二元体系汽液平衡 |
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| 引用本文： | 吴选军,张光旭,陈佑立,严书贵,章育枝.SRK-WS-COSMOSAC模型关联二元体系汽液平衡[J].计算机与应用化学,2011,28(4). |
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| 作者姓名： | 吴选军 张光旭 陈佑立 严书贵 章育枝 |
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| 作者单位： | 武汉理工大学化学工程学院,湖北,武汉,430070 |
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| 摘 要： | 基于量子力学计算的真实溶剂似导体屏蔽模型(COSMO-RS)在预测纯组分饱和蒸汽压、混合物汽液平衡、液液平衡等方面已取得重要进展,但在模型参数的优化方面还不尽人意.COSMO-SAC(segment activity coefficient)活度系数模型是COSMO-RS模型的1种改进形式,在汽液平衡预测方面能够符合热力学一致性.本文通过WS混合规则将COSMO-SAC与SRK状态方程结合应用于二元体系汽液平衡数据的关联,首次利用牛顿-拉夫逊迭代算法获得多个二元体系最优化的二元交互作用系数k12,填补文献空白.在较宽温度和压力范围内对不同类型二元体系(包括烃与烃,烃与醇,烃与酮,烃与酯,以及醇与水等)汽液平衡数据进行关联的结果表明,采用最优化的二元交互作用系数k12后,模型的计算精度大大提高,与实验数据吻合良好.尤其对醇-水等体系,优化后的模型关联精度明显优于文献数据.
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| 关 键 词： | SRK状态方程 汽液平衡 关联 WS混合规则 |
Correlations of vapor-liquid equilibria for binary systems using SRK-WSCOSMOSAC model |
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| Wu Xuanjun,Zhang Guangxu,Chen Youli,Yan Shugui,Zhang Yuzhi.Correlations of vapor-liquid equilibria for binary systems using SRK-WSCOSMOSAC model[J].Computers and Applied Chemistry,2011,28(4). |
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| Authors: | Wu Xuanjun Zhang Guangxu Chen Youli Yan Shugui Zhang Yuzhi |
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| Affiliation: | Wu Xuanjun~*,Zhang Guangxu,Chen Youli,Yan Shugui and Zhang Yuzhi (College of Chemical Engineering,Wuhan University of Technology,Wuhan,430070,Hubei,China) |
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| Abstract: | Conductor-like screening model for real solvent(COSMO-RS),based on the quantum mechanics calculation,has already made important progress in some aspects such as predicting saturated vapor pressure of pure substance,vapor-liquid equilibrium and liquid-liquid equilibrium of mixtures.But some parameters of this model are not enough for actual application.Conductor-like screening model of segment activity coefficient (COSMO-SAC),one of the modifications of COSMO-RS,can match thermodynamics consistency at predic... |
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| Keywords: | COSMO-SAC |
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