NSF/CONACyT Cooperative Research: Global Thermodynamics Phase Diagrams of Binary Mixtures

摘要-9903536斯坦利I. Sandler/U.通过热力学模型精确计算或预测混合物的相平衡对于化学、能源和石油工业中的应用是重要的。 这些信息也是在开发新的热力学模型，并通过结合热力学模型与实验数据，最大限度地减少必须测量的数据量的兴趣。 目前的热力学模型（状态方程）在许多工业应用中是令人满意的，但在大的温度和压力范围内描述高度非理想的混合物仍然是一个困难的问题，本研究将：A）发展关联和/或预测具有相同和不同类型分子的二元混合物的全局相图（数学拓扑分析）的方法：I.二参数三次货车范德瓦尔斯状态方程及其混合规则.一个三参数的三次德瓦尔斯状态方程，这将与扩展的Wong Sandler型混合规则来实现这些方程。具有新混合规则的理论EOS（如COR旋转子链，或任何其他基于理论的EOS）。 这部分的工作将着重于分析状态方程的数学拓扑结构及其混合规则，说明哪种二元相图是可以预测的，以及是否存在一些尚未遇到的二元相图。B）PVT的实验测定选定的二元混合物的（压力、体积、温度）性质和平衡相行为;将通过模型，特别是水与醇（1-丙醇，1-丁醇，2-丁醇，.，C）为开发新的状态方程及其混合规则提供信息，以改进工业混合物的全局相行为的预测。

ABSTRACTCTS-9903536Stanley I. Sandler/U. of Del.The accurate calculation or prediction of phase equilibria of mixtures by a thermodynamic model is important for applications in the chemical, energy and petroleum industry. Such information is also of interest in developing new thermodynamics models, and by combining a thermodynamic model with experimental data, minimizing the amount of data that must be measured. Current thermodynamic models (equations of state, EOS) are satisfactory for many industrial applications, but the description of highly non-ideal mixtures over large range of temperatures and pressure is still a difficult problem.This research will:A) Develop methods for the correlation and/or prediction of global phase diagrams (the analysis of the mathematical topology) of binary mixtures with equal and dissimilar types of molecules using:I. Two parameter cubic van der Waals EOS and related mixing rules.II. A three parameter cubic der Waals EOS which will be implemented with extended Wong Sandler type mixing rules to be developed for such equations.III. A theoretical EOS (like COR chain of rotators, or any other theoretically-based EOS) with new mixing rules. This part of the work will be focused on the analysis of the mathematical topology of EOS and their mixing rules, it will show which kind of binary phase diagrams can be predicted and whether there exist some that not have yet been encountered.B) Experimental determination of PVT (pressure, volume, temperature) properties and equilibrium phase behavior of selected binary mixtures; the diagrams of will be predicted by the models, specifically mixture of water with alcohols (1-propanol, 1-butanol, 2-butanol,..., 1-decanol).C) To provide information for the development of a new equation of state and their mixing rule to improve the prediction of global phase behavior of mixtures of industrial