Multiphase equilibria in systems containing ionic liquids: Experimental investigations of phenomena and molecular modeling

含有离子液体的系统中的多相平衡：现象和分子建模的实验研究

基本信息

批准号：
28792722
负责人：
Professor Dr.-Ing. Hans Hasse
金额：
--
依托单位：
Lehrstuhl für Thermodynamik (LTD)
依托单位国家：
德国
项目类别：
Priority Programmes
财政年份：
2006
资助国家：
德国
起止时间：
2005-12-31 至 2009-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/28792722?language=en
关键词：
Multiphase equilibria systems containing ionic

项目摘要

The phase equilibrium phenomenon salting-out by a nearcritical gas (SONG) in liquid mixtures of ionic liquids is to be explored in both experimental and theoretical work. That particular phenomenon is characterized by a liquid-liquid phase split of (otherwise completely miscible) liquids by pressurization with a gas under conditions which are close to the critical point of vapor-liquid equilibrium of the gas. The SONGphenomenon is expected to enable higher conversion rates in chemical processes and/or an economical extraction of the reaction products. The phenomenon is to be explored for two typical systems, an aqueous system and a nonaqueous system of an ionic liquid. The experimental work is to be supplemented by theoretical work which is aiming to predict such complex high-pressure multiphase equilibria in systems with ionic liquids by molecular simulation (Gibbs Ensemble Monte Carlo Simulations). The intermolecular pair-potentials are already available for the gaseous component and the second (low-molecular) solvent (e.g. water, hexane), but the intermolecular pairpotential of the ionic liquid is to be determined by applying quantum chemistry based models. The mixed interactions have to be determined by mixing rules . That method was recently successfully tested in the applicant s group for predicting the solubility of gases in pure ionic liquids. It provides strong insights into the molecular properties that govern the phase equilibrium in systems with ionic liquids, and the method is also is expected to allow for the reliable prediction of the SONG-phenomenon.

近临界气体（SONG）在离子液体的液体混合物中盐析的相平衡现象将在实验和理论工作中进行探索。该特定现象的特征在于，在接近气体汽液平衡临界点的条件下，通过用气体加压而使液体（否则完全混溶）发生液-液相分离。 SONG现象预计将在化学过程中实现更高的转化率和/或经济地提取反应产物。该现象将针对两种典型的体系进行探索，即离子液体的水性体系和非水性体系。实验工作将得到理论工作的补充，旨在通过分子模拟（吉布斯系综蒙特卡罗模拟）来预测离子液体系统中这种复杂的高压多相平衡。气体组分和第二（低分子）溶剂（例如水、己烷）的分子间对势已可用，但离子液体的分子间对势将通过应用基于量子化学的模型来确定。混合相互作用必须由混合规则来确定。该方法最近在申请人的小组中成功进行了测试，用于预测气体在纯离子液体中的溶解度。它为控制离子液体系统中相平衡的分子特性提供了深入的见解，并且该方法也有望能够可靠地预测 SONG 现象。