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格子模型是高分子溶液理论最常采用的流体模型,在此基础上建立的分子热力学模型在流体混合物的热力学性质、相平衡行为的计算等方面有广泛的应用.最近,我们对基于格子的混合亥氏函数模型重新进行了审视,采用统计力学理论推导与计算机模拟相结合的现代分子热力学研究方法建立了新的分子热力学模型,可以反映高分子链枝化、配位数、链刚性、共聚物链组成、氢键、压力等的影响,对小分子系统和高分子溶液的热力学性质和相平衡关系的计算不仅与Monte Carlo模拟结果吻合,比现有其他理论预测效果更好,对高分子溶液、离子液体混合物等实际系统的相平衡计算也取得令人满意的结果,显示出模型优越的工程应用价值.本文对上述工作进行了系统总结.
Lattice model is the most commonly used fluid model for polymer solution theory. Based on this, the molecular thermodynamic model has been widely used in the thermodynamic properties of fluid mixtures, the calculation of phase equilibrium behavior, etc. Recently, The Scanning Model has been revisited. A new molecular thermodynamic model has been established by using modern molecular thermodynamics combined with statistical mechanics theory and computer simulation. It can reflect the characteristics of polymer chain branch, coordination number, chain rigidity, copolymer Chain composition, hydrogen bonds and pressure. The calculation of the thermodynamic properties and the phase equilibrium of small molecule systems and polymer solutions is not only consistent with the results of Monte Carlo simulation, but also better than other theories. , Ionic liquid mixture and other actual system phase equilibrium calculation also achieved satisfactory results, showing the model of superior engineering value.This paper systematically summarizes the above work.