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

本项目的主要目标是通过模拟建立适用于预测工业上重要的流体混合物相平衡的分子间势模型。表示的目标精度与中等精度的实验测量相当。所开发的模型需要在广泛的物理环境、温度、压力和组成范围内都是可靠的。尤其重要的是能够很好地处理液相和气相的性质。分子基势能参数从组分到组分的可转移性也是非常理想的。为了实现这一主要目标，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，其中，在配置空间的采样过程中，电势会发生变化。最初感兴趣的体系包括含有短链碳氢化合物的一组分、两组分和三组分体系，以及单官能团的有机醇和酮、水和二氧化碳。

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.