Center for Molecular Modeling - J.J. Gutiérrez-Sevillano

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

sven — Fri, 21 Dec 2018 13:00:52 +0000

S.M.J. Rogge, R. Goeminne, R. Demuynck, J.J. Gutiérrez-Sevillano, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, T. Verstraelen, V. Van Speybroeck

Advanced Theory and Simulations

2 (4), 1800177

2019

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.

Gold Open Access

DOI

http://dx.doi.org/10.1002/adts.201800177

The development of hybrid MC/MD schemes to model the adsorption of guest molecules in flexible metal-organic frameworks

wim — Tue, 03 Oct 2017 13:12:43 +0000

R. Goeminne

Master of Science in Engineering Physics

2018

Supervisors

Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. ir. Toon Verstraelen

An efficient numerical solver for the Poisson equation in heterogeneous polarizable media

wim — Wed, 08 Mar 2017 13:39:18 +0000

Study of charge transfer in ionic liquids with constrained Density Functional Theory

wim — Wed, 08 Mar 2017 13:31:45 +0000

The development of hybrid MC/MD schemes to model the adsorption of guest molecules in flexible metal-organic frameworks

wim — Wed, 08 Mar 2017 13:07:47 +0000

Modeling Charge-Transfer Interactions With The ACKS2 Model

toon — Thu, 30 Jun 2016 08:26:20 +0000

T. Verstraelen, S. Vandenbrande, J.J. Gutiérrez-Sevillano, P.W. Ayers

ISBN/ISSN:

Talk

Conference / event / venue

Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids

Nancy, France

Monday, 20 June, 2016 to Thursday, 23 June, 2016

Study of charge transfer in ionic liquids with constrained Density Functional Theory

wim — Mon, 07 Mar 2016 14:28:11 +0000

An efficient numerical solver for the Poisson equation in heterogeneous polarizable media

wim — Mon, 07 Mar 2016 09:23:52 +0000

Juan José Gutiérrez Sevillano

wim — Mon, 11 Jan 2016 09:30:27 +0000