Polishuk Ilya, Vera Juan H
Department of Chemical Engineering, McGill University, Montreal, Quebec, Canada H3A 2B2.
J Phys Chem B. 2005 Mar 31;109(12):5977-84. doi: 10.1021/jp046025s.
This work proposes a new equation of state (EOS) based on molecular theory for the prediction of thermodynamic properties of real fluids. The new EOS uses a novel repulsive term, which gives the correct hard sphere close packed limit and yields accurate values for hard sphere and hard chain virial coefficients. The pressure obtained from this repulsive term is corrected by a combination of van der Waals and Dieterici potentials. No empirical temperature functionality of the parameters has been introduced at this stage. The novel EOS predicts the experimental volumetric data of different compounds and their mixtures better than the successful EOS of Peng and Robinson. The prediction of vapor pressures is only slightly less accurate than the results obtained with the Peng-Robinson equation that is designed for these purposes. The theoretically based parameters of the new EOS make its predictions more reliable than those obtained from purely empirical forms.
这项工作基于分子理论提出了一种新的状态方程（EOS），用于预测真实流体的热力学性质。新的EOS使用了一种新颖的排斥项，它给出了正确的硬球紧密堆积极限，并能得出硬球和硬链维里系数的准确值。由该排斥项得到的压力通过范德华势和迪特里希势的组合进行修正。现阶段尚未引入参数的经验温度函数。这种新颖的EOS比成功的彭 - 罗宾逊EOS能更好地预测不同化合物及其混合物的实验体积数据。蒸气压的预测准确性仅略低于使用为此目的设计的彭 - 罗宾逊方程所得到的结果。新EOS基于理论的参数使其预测比从纯经验形式得到的预测更可靠。
