Molecular Simulation Techniques for Engineering Modeling of Phase Equilibria (Industry-University Collaborative Research)

该项目的主要目标是通过模拟建立适合于预测工业上重要流体混合物相平衡的分子间势模型。表征的目标精度与中等精度的实验测量值相当。开发的模型需要在广泛的物理环境、温度、压力和成分范围内保持可靠。尤其重要的是能够很好地处理液相和气相性质。分子基团电位参数在组分之间的可转移性也是非常理想的。为了实现这一主要目标，研究了在位态空间采样过程中改变电位的自适应仿真方法，从实验数据中提取模型参数。最初感兴趣的系统包括含有短链烃、单官能有机醇和酮、水和二氧化碳的一、二和三组分系统。

ABSTRACT Athanassios Z. Panagiotopoulos Cornell University CTS-9509158 The main objective of this project is to develop intermolecular potential models suitable for predictions of phase equilibrium for industrially important fluid mixtures by simulation. The target accuracy of representation is comparable to experimental measurements of moderate precision. The models developed need to be reliable over a wide range of physical environments, temperatures, pressures and compositions. Especially important is the ability to do well for both liquid-phase and gas-phase properties. Transferability of molecular group potential parameters from component to component is also highly desirable. In order to achieve the primary objective, methods for extracting model parameters from experimental data by adaptive simulations in which the potential is changed during sampling of configuration space will be developed. Initial systems of interest include one, two and three-component systems with short-chain hydrocarbons and monofunctional organic alcohol's and ketones, water and carbon dioxide.