Insights into the Gas Adsorption Mechanisms in Metal–Organic Frameworks from Classical Molecular Simulations

IF 7.1 2区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Topics in Current Chemistry Pub Date : 2020-01-13 DOI:10.1007/s41061-019-0276-x
Tony Pham, Brian Space
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引用次数: 16

Abstract

Classical molecular simulations can provide significant insights into the gas adsorption mechanisms and binding sites in various metal–organic frameworks (MOFs). These simulations involve assessing the interactions between the MOF and an adsorbate molecule by calculating the potential energy of the MOF–adsorbate system using a functional form that generally includes nonbonded interaction terms, such as the repulsion/dispersion and permanent electrostatic energies. Grand canonical Monte Carlo (GCMC) is the most widely used classical method that is carried out to simulate gas adsorption and separation in MOFs and identify the favorable adsorbate binding sites. In this review, we provide an overview of the GCMC methods that are normally utilized to perform these simulations. We also describe how a typical force field is developed for the MOF, which is required to compute the classical potential energy of the system. Furthermore, we highlight some of the common analysis techniques that have been used to determine the locations of the preferential binding sites in these materials. We also review some of the early classical molecular simulation studies that have contributed to our working understanding of the gas adsorption mechanisms in MOFs. Finally, we show that the implementation of classical polarization for simulations in MOFs can be necessary for the accurate modeling of an adsorbate in these materials, particularly those that contain open-metal sites. In general, molecular simulations can provide a great complement to experimental studies by helping to rationalize the favorable MOF–adsorbate interactions and the mechanism of gas adsorption.

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金属-有机骨架气体吸附机理的经典分子模拟研究
经典的分子模拟可以对各种金属有机框架(MOFs)的气体吸附机理和结合位点提供重要的见解。这些模拟包括评估MOF和吸附分子之间的相互作用,通过计算MOF -吸附体系的势能,使用通常包括非键相互作用项的功能形式,如排斥/色散和永久静电能量。大正则蒙特卡罗(GCMC)是目前应用最广泛的模拟气体在mof中的吸附和分离并确定有利吸附物结合位点的经典方法。在这篇综述中,我们概述了通常用于执行这些模拟的GCMC方法。我们还描述了如何为MOF建立一个典型的力场,这是计算系统经典势能所必需的。此外,我们强调了一些常用的分析技术,这些技术已被用来确定这些材料中优先结合位点的位置。我们还回顾了一些早期的经典分子模拟研究,这些研究有助于我们对mof中气体吸附机制的工作理解。最后,我们证明了在mof中实现经典极化模拟对于这些材料中吸附质的精确建模是必要的,特别是那些含有开放金属位点的材料。总的来说,分子模拟可以为实验研究提供很大的补充,有助于理顺mof -吸附物的有利相互作用和气体吸附机理。
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来源期刊
Topics in Current Chemistry
Topics in Current Chemistry Chemistry-General Chemistry
CiteScore
13.70
自引率
1.20%
发文量
48
期刊介绍: Topics in Current Chemistry is a journal that presents critical reviews of present and future trends in modern chemical research. It covers all areas of chemical science, including interactions with related disciplines like biology, medicine, physics, and materials science. The articles in this journal are organized into thematic collections, offering a comprehensive perspective on emerging research to non-specialist readers in academia or industry. Each review article focuses on one aspect of the topic and provides a critical survey, placing it in the context of the collection. Selected examples highlight significant developments from the past 5 to 10 years. Instead of providing an exhaustive summary or extensive data, the articles concentrate on methodological thinking. This approach allows non-specialist readers to understand the information fully and presents the potential prospects for future developments.
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