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

ABSTRACTCTS-9903536Stanley 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、能源和石油工业的应用非常重要。 这些信息对于开发新的热力学模型以及通过将热力学模型与实验数据相结合，最大限度地减少必须测量的数据量也很有意义。 目前的热力学模型（状态方程，EOS）对于许多工业应用来说是令人满意的，但是在大范围的温度和压力下描述高度非理想的混合物仍然是一个难题。这项研究将：A）开发具有相同和不同类型分子的二元混合物的全局相图的关联和/或预测方法（数学拓扑分析），使用：I。二参数三次范德华EOS及相关混合规则。三参数立方德华方程将通过为此类方程开发的扩展 Wong Sandler 型混合规则来实现。具有新混合规则的理论 EOS（如 COR 旋转器链，或任何其他基于理论的 EOS）。 这部分工作将重点分析EOS的数学拓扑及其混合规则，它将展示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）选定二元混合物的PVT（压力，体积，温度）性质和平衡相行为的实验测定；的图将由模型预测，特别是水与醇的混合物（1-丙醇、1-丁醇、2-丁醇、...、1-癸醇）。C) 为开发新的状态方程及其混合规则提供信息，以改进对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