基团贡献状态方程的开发与热力学模型参数的理论预测

项目名称： 基团贡献状态方程的开发与热力学模型参数的理论预测

项目编号： No.21276073

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 化学工业

项目作者： 彭昌军

作者单位： 华东理工大学

项目金额： 80万元

中文摘要： 分子热力学模型(包括活度系数模型和状态方程)是计算流体相形为和热力学性质的重要工具，理论模型的有效应用离不开模型参数的确定。为赋予热力学模型的预测功能，本项目将围绕我们先前开发的变阱宽方阱链流体（SWCF-VR）和格子流体状态方程（LF-EOS），采用基团贡献法分别构建基团贡献变阱宽方阱链流体状态方程（GC-SWCF-VR）和基团贡献格子流体状态方程（GC-LF-EOS）；建立基于ab initio 溶剂化计算确定分子热力学模型参数的理论方法；设计合成含多官能团的离子液体，测试基本的热力学性质，考察建立的模型和理论方法在含多官能团离子液体中的应用。借此推动分子热力学模型在分子设计中的应用，进一步发挥理论模型在过程工程和产品工程中的重要作用。

中文关键词： 基团贡献；状态方程；分子热力学；离子液体；

英文摘要： Molecular thermodynamic models such as activity coefficient models and equations of state, play an important role in the calculations of phase behavior and thermodynamic properties. The determination of the model parameters is prerequisite to the wide application of the theoretical models. For enabling the thermodynamic models to be predictive, the group contribution equations of state for square-well chain fluids with variable well-width range (GC-SWCF-VR EoS) and for lattice fluids (GC-LF EoS) will be developed in this project based on the SWCF-VR and LF EoSs, which were previously established by our group. In addition, we will propose a theoretical approach to determine the molecular thermodynamic model parameters with the ab initio solvation calculations, design and synthesize the ionic liquids (ILs) with multiple functional groups, measure their primary thermodynamic properties, and investigate the application of the above models and approach to the ILs with multiple functional groups. This work will motivate the adoption of molecular thermodynamic models in the molecular design and offer the models more contribution to the process engineering and product engineering.

英文关键词： the group contribution；equations of state；molecular thermodynamics；ionic liquids；