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基于化学缔合统计理论的链状流体状态方程(EOS)能够反映实际分子的形状、链节成链、缔合等具体信息,在实际流体热力学性质计算中有着广泛应用.一般的链状流体EOS仅考虑相邻链节间的相关性,我们则借助统计力学和计算机模拟结果在模型中纳入了相间链节间的相关性,获得的硬球链流体(HSCF)模型能够更好地预测模型流体的压缩因子和第二维里系数.以HSCF为参考,引入方阱色散微扰项获得了实际方阱链流体(SWCF)EOS;结合根据黏滞球模型导得的缔合项,进一步构建了缔合流体EOS.最近,我们根据微扰理论和积分方程方法又开发了一新的变阱宽方阱链流体(SWCF-VR)模型.SWCF和SWCF-VREOSs可很好地用于计算小分子、聚合物、离子液体等纯流体及混合物的相行为、热焓、表面张力、黏度等热力学及传递性质,显示了模型良好的工程应用价值.本文就本课题组多年来在自由空间范畴内基于化学缔合统计理论开发链状流体EOS及其实际应用作系统的总结.
Based on the theory of chemical association statistics, the equation of fluid flow (EOS) can be used to reflect the actual shape, chain link, association and other specific information, and is widely used in the calculation of actual fluid thermodynamic properties. The general chain fluid EOS Considering only the correlation between adjacent links, we incorporate the inter-phase link correlation in the model by using statistical mechanics and computer simulation results. The obtained HSCF model can better predict the model fluid Compression factor and the second virial coefficient.With HSCF as the reference, square-well dispersion perturbation is introduced to obtain the actual square-well-chain fluid (SWCF) EOS.According to the association term derived from viscous sphere model, Recently, we have developed a new SWF-SWF model based on perturbation theory and integral equation method.WSCF and SWCF-VREOSs can be used to calculate small molecules, The phase behavior, enthalpy, surface tension, viscosity and other thermodynamics and transfer properties of pure fluid and mixture such as polymer and ionic liquid show the good engineering value of this model.In this paper, A systematic summary of the development of chain fluid EOS and its application based on the theory of chemical association statistics has been done in the field.