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

中文摘要阿萨纳西奥斯·Z. Panagiotopoulos康奈尔大学CTS-9509158 该项目的主要目标是开发适用于通过模拟预测工业上重要的流体混合物的相平衡的分子间势模型。 目标精度的代表性是相当的实验测量的中等精度。 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。 分子基团势参数从组分到组分的可转移性也是高度期望的。 为了实现主要目标，将开发通过自适应模拟从实验数据中提取模型参数的方法，在自适应模拟中，在配置空间的采样期间改变电位。 感兴趣的初始系统包括具有短链烃和单官能有机醇和酮、水和二氧化碳的单组分、双组分和三组分系统。

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.