Industry/University Cooperative Research Project: Statistical Mechanics of Multicomponent Complex Solutions

研究摘要：本研究计划的目标是利用统计力学的现代方法，发展具有实际意义的多组分复杂解的分析相平衡计算技术。PI最近开发了计算由极性、缔合和大分子大小的不同物种组成的复杂溶液的热力学性质的基本基础。该项目的重点是对先前的研究结果进行详细阐述，并对沥青质/油系统中溶质/溶剂相互作用的连续混合模型进行详细研究，以研究由于混溶溶剂的存在而导致的沥青质和蜡沉积现象。拟开展的研究计划为：(1)新混合规则集在复杂溶液中的应用与试验；(2)形成新的多组分计算方案，其中纳入了非三体效应，并对三元和其他实际感兴趣的多组分混合物进行相平衡计算，以验证公式；(3)在混合物中加入单体/聚合物溶液理论，其中一种（或一类）成分由聚合物组成；(4)详细的统计热力学建模和沥青质-油-溶剂体系相行为和其他性质的一些基本测量。

Research Summary: The goal of this research project is to utilize modern approaches of statistical mechanics to develop analytic phase equilibrium calculational techniques for multicomponent complex solutions of practical interest. The PI has recently developed the fundamental basics for calculation of thermodynamic properties of complex solutions consisting of polar, associating, and large molecular size different species. The thrust of this project is significant elaboration on the previous findings and detailed studies on continuous mixture models for solute/solvent interactions in asphaltene/oil systems to study the phenomena of asphaltene and wax deposition due to the presence of miscible solvents. The plan for the proposed research is: (1) Application and tests of new sets of mixing rules for complex solutions; (2) Formation of new multicomponent computational schemes in which the unlike-three-body effects are incorporated and phase equilibrium calculations on ternary and other multicomponent mixtures of practical interest in order to verify the formulations; (3) Incorporation of the theory of monomer/polymer solutions in the mixtures in which one (or a family) of the components consist of polymers; and (4) Detailed statistical thermodynamic modeling and a number of basic measurements of the phase behavior and other properties of asphaltene-oil-solvent systems.