Enhanced solubility in nanopores and its role in adsorption separations

建议编号：1603851，Gubins增强在纳米多孔介质中的溶解度及其在吸附分离中的作用当气体或液体被吸附到多孔材料(如活性碳和二氧化硅)中时，限制在狭窄孔隙中的流体通常表现出与块状气体或液体中非常不同的性质。这些差异在许多实际应用中都得到了利用，包括工业分离化学品，以及在日常生活中净化水和空气。关于纳米多孔固体中的这种限制对纯物质的气液相分离和液固相分离的影响已有大量的研究报道，并且发现其影响很大。然而，人们对这种限制对稀溶溶质在液体溶剂中的溶解度的影响知之甚少。了解这些限制对溶解度的影响在许多应用中都很重要，包括工业吸附分离、石油和天然气勘探、水力压裂、地质二氧化碳封存、土壤中有毒气体和化学物质的行为、燃料电池中的溶解气体和药物输送。在这个项目中，将使用分子模拟和建模来研究多孔材料内的限制对水和液态碳氢化合物中难溶物质的溶解度的影响。一个重要的方面将是发展和测试表现出强分子缔合或库仑相互作用的溶剂的分子理论；这将对水和水溶液电解质具有特别重要的意义。最初的工作将涉及对简单体系的广泛研究，在这些体系中，孔具有简单的几何结构，而流体分子是非极性的，这将提供对材料和其他变量对溶解度的影响的基本理解。这将使用先进的分子模拟方法(蒙特卡罗和分子动力学)进行，并将探索温度、压力、化学成分、孔大小和形状的影响。此外，还将首次发展高极性和缔合分子的密度泛函理论。后半部分的工作将与上海东中国科技大学的研究人员合作进行。此外，还将对与工业吸附分离、加强石油和天然气回收以及二氧化碳封存直接相关的具体系统进行进一步和更详细的研究。虽然拨款下的研究将主要是理论研究(分子模拟和经典密度泛函理论研究)，但该团队还将与英国、波兰和德国的三个国际研究小组合作，在这一领域进行实验。水和水溶液的密度泛函理论的发展有望对许多领域产生影响。一名研究生和一名本科生将参与这项研究，并将接受先进的模拟和理论方法培训，并获得国际研究合作的经验。

Proposal Number: 1603851, GubbinsEnhanced solubility in nanoporous media and its role in adsorption separationsWhen gases or liquids are adsorbed into porous materials, such as activated carbon and silica, the fluid confined within the narrow pores often displays properties that are very different from those in the bulk gas or liquid. These differences are exploited in many practical applications, including industrial separation of chemicals, and in daily life in the purification of water and air. Much research has been reported on the effects of such confinement in a nanoporous solid on vapor-liquid and liquid-solid phase separations for pure substances, and the effects are found to be large. However, little is known of the effects of such confinement on the solubility of sparingly soluble solutes in liquid solvents. Knowledge of these confinement effects on solubility are important in many applications, including industrial adsorption separations, oil and gas exploration, hydraulic fracturing, geological carbon dioxide sequestration, the behavior of toxic gases and chemicals in soils, dissolved gases in fuel cells and in drug delivery. In this project molecular simulation and modeling will be used to investigate the effects of confinement within porous materials on the solubility of sparingly soluble substances in water and in liquid hydrocarbons. An important aspect will be the development and testing of molecular theory for solvents that exhibit strong molecular association or Coulombic interactions; this will be of particular significance for water and aqueous electrolytes. The initial work will involve a broad study for simple systems in which the pores are of simple geometry and fluid molecules are non-polar, that will provide a fundamental understanding of the influence of the materials and other variables on the solubility. This will be carried out using advanced molecular simulation methods (Monte Carlo and molecular dynamics), and will explore effects of temperature, pressure, chemical composition, pore size and shape. In addition a density functional theory will be developed for highly polar and associating molecules for the first time. This latter part of the work will be carried out in collaboration with researchers at the East China University of Science and Technology in Shanghai. In addition, further and more detailed studies will be made for specific systems of direct interest in industrial adsorption separations, enhanced oil and gas recovery and carbon dioxide sequestration. While the research under the grant will be primarily theoretical (molecular simulation and classical density functional theory studies), the team will also collaborate with three international research groups in the U.K., Poland and Germany, carrying out experiments in this area. The development of density functional theory for water and aqueous solutions is expected to impact many fields. One graduate student and one undergraduate will be involved in this research, and will receive training in advanced simulation and theory methods, and gain experience of international research collaboration.