Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes

灵活性(工程) 吸附 纳米孔 分子动力学 金属有机骨架 材料科学 氙气 蒙特卡罗方法 纳米技术 甲烷 协议(科学) 计算机科学 化学 计算化学 物理化学 有机化学 病理 统计 医学 替代医学 数学
作者
Sven M. J. Rogge,Ruben Goeminne,Ruben Demuynck,Juan José Gutiérrez‐Sevillano,Steven Vandenbrande,Louis Vanduyfhuys,Michel Waroquier,Toon Verstraelen,Véronique Van Speybroeck
出处
期刊:Advanced theory and simulations [Wiley]
卷期号:2 (4) 被引量:60
标识
DOI:10.1002/adts.201800177
摘要

Abstract Herein, a hybrid Monte Carlo (MC)/molecular dynamics (MD) simulation protocol that properly accounts for the extraordinary structural flexibility of metal–organic frameworks (MOFs) is developed and validated. This is vital to accurately predict gas adsorption isotherms and guest‐induced flexibility of these materials. First, the performance of three recent models to predict adsorption isotherms and flexibility in MOFs is critically investigated. While these methods succeed in providing qualitative insight in the gas adsorption process in MOFs, their accuracy remains limited as the intrinsic flexibility of these materials is very hard to account for. To overcome this challenge, a hybrid MC/MD simulation protocol that is specifically designed to handle the flexibility of the adsorbent, including the shape flexibility, is introduced, thereby unifying the strengths of the previous models. It is demonstrated that the application of this new protocol to the adsorption of neon, argon, xenon, methane, and carbon dioxide in MIL‐53(Al), a prototypical flexible MOF, substantially decreases the inaccuracy of the obtained adsorption isotherms and predicted guest‐induced flexibility. As a result, this method is ideally suited to rationalize the adsorption performance of flexible nanoporous materials at the molecular level, paving the way for the conscious design of MOFs as industrial adsorbents.
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