摘要：In the design of chemical processes,such as catalytic cracking of bitumen and heavy oil,the knowledge of phase behavior at the critical endpoint is *** on the PR equation of state,the algorithm developed by Heidemann and Khalil for calculating critical properties was used to compute critical *** algorithm for determining the equilibrium phase of the critical point using the tangent plane criterion was developed,and was used to calculate the critical endpoints of different mixtures,including non-polar,polar and associating *** critical endpoint,representing the type of the phase behavior,was employed to fit the interaction parameter of mixtures in critical state at high *** of critical endpoints for ternary mixtures were also determined with the algorithm.

摘要：从分子水平来研究化工过程及产品的开发和设计是 2 1世纪化学工程的一个重要方向。综述了计算机分子模拟中的MonteCarlo分子模拟和分子动力学模拟两种方法及其在化工中的应用 ,涉及分子模拟在建立状态方程和研究分子微观结构、相界面、扩散性质等方面的应用进展。指出分子模拟对化学工程的基础研究。

摘要：本文在Pb(Ⅱ)—Cl^-配位体系的热力学研究中,应用Pitzer方程计算高浓、复杂的配合物溶液的活度系数.在无支持电解质存在下,设计安排了无液接电势的电动势法,测算了Pb(Ⅱ)—Cl^-体系在35℃配位反应的热力学平衡常数以及配离子的活度系数式中的维里系数值.计算了25℃时热力学平衡常数和不同离子强度下的浓度平衡常数.成功地预测了25℃时PbCl_2在NaCl溶液中的溶解度.