水-甲烷体系界面张力的实验测量与数值模拟

B. Kvamme, T. Kuznetsova, K. Schmidt
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引用次数: 5

摘要

对NPT系综中一个模型分子体系的水-甲烷界面张力进行了估计。我们已经探讨了系统大小和长期修正的影响。结果表明,单点ops甲烷模型与SPC/E水模型相结合得到的界面张力特性与实验数据吻合较好。结果与文献数据进行了比较,并采用线性梯度理论方法建模。
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Experimental Measurements and Numerical Modelling of Interfacial Tension in Water-Methane Systems
The interfacial tension between water and methane were estimated for a model molecular system in the NPT ensemble. We have explored the effects of the system size and long-range corrections. It has been shown that the combination of one-sited OPLS methane model and SPC/E water model yielded interfacial tension properties in good agreement with the experimental data. The results were compared to the literature data and modelled with the linear gradient theory approach.
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