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.

在实验和理论工作中，都应探索通过近临界气体（歌曲）在离子液体液体混合物中的近临界气（歌曲）盐分的相位平衡现象。该特殊现象的特征是在与气体蒸气液平平衡的临界点相机下加压的液态液相分裂（原本完全混乱）的液体。有望在化学过程和/或反应产物的经济提取方面提高Songphenomenon。该现象将用于两个典型系统，一个水性系统和一个离子液体的非水系统。实验工作应补充理论工作，旨在通过分子模拟（Gibbs Ensemble Monte Carlo模拟）预测具有离子液体的系统中这种复杂的高压多相平衡。分子间的配对势已经可用于气态成分，第二个（低分子）溶剂（例如水，己烷），但是要通过施加基于量子化学的模型来确定离子液体的分子间比电位。混合互动必须通过混合规则确定。最近在申请人组中成功测试了该方法，以预测纯离子液体中气体的溶解度。它提供了对控制具有离子液体系统相位平衡的分子特性的强烈见解，并且该方法还可以允许对歌曲 - 苯甲瘤的可靠预测。