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

doi:10.11949/j.issn.0438-1157.20151403

化工学报 ›› 2016, Vol. 67 ›› Issue (1): 89-96.DOI: 10.11949/j.issn.0438-1157.20151403

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

刘宇¹, 赵双良¹, 胡军², 刘洪来²

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

收稿日期:2015-09-06 修回日期:2015-11-19 出版日期:2016-01-05 发布日期:2016-01-05
通讯作者: 刘洪来
基金资助:
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-ChE-15C05)。

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

LIU Yu¹, ZHAO Shuangliang¹, HU Jun², LIU Honglai²

1 State Key Laboratory of Chemical Engineering and Department of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;
2 State Key Laboratory of Chemical Engineering and Department of Chemistry, East China University of Science and Technology, Shanghai 200237, China

Received:2015-09-06 Revised:2015-11-19 Online:2016-01-05 Published:2016-01-05
Supported by:
supported by the National Natural Science Foundation of China (91334203, 21506051, 21176066), the Shanghai Pujiang Program (15PJ1401400), the Fundamental Research Funds for the Central Universities of China (222201414008) and the Open Project of State Key Laboratory of Chemical Engineering (SKL-ChE-15C05).

摘要/Abstract

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。

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

Abstract:

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.

Key words: metal-organic framework, classical density functional theory, adsorption, statistical thermodynamics, gas

中图分类号:

O642.4

刘宇, 赵双良, 胡军, 刘洪来. 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[J]. 化工学报, 2016, 67(1): 89-96.

LIU Yu, ZHAO Shuangliang, HU Jun, LIU Honglai. Gas adsorption and separation in metal-organic framework: application of classical density functional theory[J]. CIESC Journal, 2016, 67(1): 89-96.

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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

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

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