热力学和计算化学在纳微结构材料构效关系研究与设计中的应用

目前,纳微结构新材料已成为化工过程强化的重要手段之一.金属-有机骨架材料(metal-organic frameworks,MOFs)是由金属离子与有机配体通过配位键自组装而成的新型纳米多孔材料,有望在储气、分离、催化、传感及制药等领域获得广泛应用.本文以MOF材料为例,结合本课题组的工作,介绍了热力学与计算化学在纳微结构材料构效关系研究与设计中的应用.

Application of thermodynamics and computational chemistry to structure-property relationship study and design of nano-structured materials

Nano-structured materials have played an important role in chemical process intensification with the development of chemical technology. Metal-organic frameworks （MOFs） built up from inorganic subunits and organic moieties have been recognized as a new family of nanoporous materials with potential applications in different fields including gas storage, separation, catalysis, sensing and drug delivery. In this paper, MOFs were adopted as an example to introduce how thermodynamics and computational chemistry can help to study the structure-property relationships and design of nano-structured materials.