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

研究综述：本研究项目的目标是利用统计力学的现代方法来开发具有实用价值的多组分复杂解的解析相平衡计算技术。PI最近为计算由极性、缔合和大分子尺寸不同物种组成的复杂溶液的热力学性质奠定了基础。本项目的主要目的是在前人研究成果的基础上，对沥青质/油体系中溶质/溶剂相互作用的连续混合模型进行详细的研究，以研究由于相容溶剂的存在而导致的沥青质和蜡沉积现象。拟议的研究计划是：(1)应用和检验新的复杂溶液混合规则；(2)形成新的多组分计算格式，其中包括不同的三体效应，并对实际感兴趣的三元和其他多组分混合物进行相平衡计算，以验证公式；(3)将单体/聚合物溶液理论纳入其中一个(或一族)由聚合物组成的混合物中；(4)详细的统计热力学模型和对沥青质-石油-溶剂体系的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.