文献类型：期刊文献

中文题名：气体在金属-有机骨架材料中的吸附分离：经典密度泛函理论的应用

英文题名：Gas adsorption and separation in metal-organic framework: application of classical density functional theory

作者：刘宇[1];赵双良[1];胡军[2];刘洪来[2]

机构：[1]华东理工大学化工学院,国家化学工程重点实验室,上海200237;[2]华东理工大学化学院,国家化学工程重点实验室,上海200237

年份：2016

卷号：67

期号：1

起止页码：89

中文期刊名：化工学报

外文期刊名：CIESC Journal

收录：CSTPCD;;EI(收录号：20160701935625);Scopus;北大核心:【北大核心2014】；CSCD:【CSCD2015_2016】；

基金：国家自然科学基金项目(91334203,21506051,21176066);上海市浦江人才计划(15PJ1401400);中央高校基本科研业务费(222201414008);化学工程联合国家重点实验室开放课题(SKL-Ch E-15C05)~~

语种：中文

中文关键词：金属-有机骨架;经典密度泛函理论;吸附(作用);统计热力学;气体

外文关键词：metal-organic framework; classical density functional theory; adsorption; statistical thermodynamics; gas

摘要：回顾了近年来经典密度泛函理论在预测金属-有机骨架材料吸附特性方面的研究进展,重点介绍了经过快速傅里叶变换加速后的经典密度泛函理论在MOF吸附材料的大规模筛选方面的应用。相较传统的计算机分子模拟,加速后的经典密度泛函理论的优势在于计算效率,对于简单的小分子气体系统尤其具有优势,对MOF吸附材料进行大规模筛选是可行的;但对于对复杂分子的处理尚没有特别有效的方法,如何合理构建复杂流体自由能泛函是它面临的主要挑战。
This article reviews the recent progress on predicting the adsorption properties of metal-organic framework by using classical density functional theory and focused on the application of the classical density functional theory to the high-throughput screening, which is accelerated by Fast Fourier Transform. Comparing to the conventional molecular simulations, the advantage of the accelerated classical density functional theory is the calculation speed, especially for simple small molecule systems, which makes the high-throughput screening on MOF materials feasible. However, it appears that there is a lack of efficient method to deal with the complicated molecules. How to construct a reasonable free energy functional of complicated fluid is the main challenge to state of art classical density functional theory.