Industry/University Cooperative Project: Thermodynamic Properties of Ionic Organic Molecules in Aqueous Solutions

离子有机分子的热力学性质（溶解度、蒸气压、分布系数）的理论有待发展。通过实验验证了该方法的准确性和局限性。该理论将从两个现有的但不相关的理论中创建，即摄动各向异性链理论（PACT）和受限原模型（RPM）。PACT将分子引力（范德华力、偶极子、四极子、氢键）视为硬球势的扰动。它包括旋转和振动自由度的影响，因此可以用于小，中，或大分子，包括聚合物。限制原始模型允许离子-离子相互作用的预测。结合这两种理论，就有可能准确地预测离子有机分子（如氨基酸、烷醇胺）和离子聚合物（蛋白质）的性质。在电解系统中进行了两种实验：一种是测量气液平衡，另一种是测量液液分布系数。

A theory for the thermodynamic properties (solubilities, vapor pressures, distribution coefficients) of ionic organic molecules is to be developed. Experiments are performed to test its accuracy and limitations. The theory is to be created from two existing, but unrelated theories, the Perturbed Anisotropic Chain Theory (PACT) and the Restricted Primative Model (RPM). The PACT treats molecular attractions (van der Waals forces, dipoles, quadrupoles, hydrogen bonding) as perturbations about the hard sphere potential. It includes the effects of rotational and vibrational degrees of freedom and hence can be used for small, medium, or large molecules, including polymers. The Restricted Primative Model allows the prediction of ion-ion interactions. By combining these two theories, it is possible to predict accurately the properties of ionic organic molecules (e.g., amino acids, alkanol amines) and ionic polymers (proteins). Two kinds of experiments are performed using electrolytic systems: vapor-liquid equilibria are measured for some systems and the other measures liquid-liquid distribution coefficients.