Molecular simulation of zeolite flexibility

Jeffroy, Marie; Nieto‐Draghi, Carlos; Boutin, Anne

doi:10.1080/08927022.2013.840898

Cited by 21 publications

(31 citation statements)

References 54 publications

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“…[398] Jeffroy et al provide a general and transferable force field able to predict the structure of zeolites for various type of extra-framework cations. [399] Based on simple functional forms and interactions, it can be easily implemented in most common molecular simulation codes. The optimized force field is validated on structural properties (lattice parameters and Si─O─Al angles) for a large variety of zeolites, including faujasites of different Si/Al ratio and different extra-framework cation types (Li + , Na + , K + , Mg 2+ , Ca 2+ , and Co 2+ ).…”

Section: Zeolite Force Fieldsmentioning

confidence: 99%

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Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

Dubbeldam

Walton

Vlugt

et al. 2019

Advcd Theory and Sims

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Molecular simulations are an excellent tool to study adsorption and diffusion in nanoporous materials. Examples of nanoporous materials are zeolites, carbon nanotubes, clays, metal-organic frameworks (MOFs), covalent organic frameworks (COFs) and zeolitic imidazolate frameworks (ZIFs). The molecular confinement these materials offer has been exploited in adsorption and catalysis for almost 50 years. Molecular simulations have provided understanding of the underlying shape selectivity, and adsorption and diffusion effects. Much of the reliability of the modeling predictions depends on the accuracy and transferability of the force field. However, flexibility and the chemical and structural diversity of MOFs add significant challenges for engineering force fields that are able to reproduce experimentally observed structural and dynamic properties. Recent developments in design, parameterization, and implementation of force fields for MOFs and zeolites are reviewed.contain silicon and oxygen. They are readily available, very stable, and relatively cheap. The material should have the right combination of high adsorption selectivity, combined with adequate capacity for use in fixed-bed devices. Recently, new classes of nanoporous materials have been designed that have stability, high void volumes, and well defined tailorable cavities of uniform size. Example are metal-organic frameworks (MOFs), [1][2][3][4][5][6][7] covalent organic frameworks (COFs), [8,9] and zeolitic imidazolate frameworks (ZIFs). [10] These novel materials posses almost unlimited structural variety because of the many combinations of building blocks that can be imagined. The building blocks self-assembly during synthesis into crystalline materials that, after evacuation of the structure, can find applications in adsorption separations, air purification, gas storage, chemical sensing, and catalysis. [4,11] The judicious selection of building blocks allows the pore volume and functionality to be tailored in a rational manner. Because of the designprinciple underlying the synthesis, it is important to understand structure-properties relations, such as the mechanisms of gas separation as a function of shape and size of the pore system, in order to create "blueprints to MOF-design." Computer simulation is cost-effective, fast, and allows for rapid identification of important structural parameters affecting adsorption.Most of the published works on molecular simulation studying zeolites have used the Kiselev model. [12] In this model, zeolite atoms are fixed and interactions of guest atoms with silicon atoms is accounted for by an effective interaction only with the surrounding oxygen atoms. Interactions between sorbate molecules and the host are modeled by placing Lennard-Jones sites and partial charges on all framework atoms and sorbate molecules. The Kiselev model is attractive because of its simplicity and computational efficiency. This model has shown significant success, both in using the molecular dynamics method to compute, for example, the diffu...

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Section: Zeolite Force Fieldsmentioning

confidence: 99%

“…Jeffroy et al. provide a general and transferable force field able to predict the structure of zeolites for various type of extra‐ framework cations . Based on simple functional forms and interactions, it can be easily implemented in most common molecular simulation codes.…”

Section: Zeolite and Mof Force Fieldsmentioning

confidence: 99%

Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

Dubbeldam

Walton

Vlugt

et al. 2019

Advcd Theory and Sims

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Section: Computational Methods and Resourcesmentioning

confidence: 99%

“…Searching among all possible material chemistry and frameworks using chemoinformatics tools seems to represent an efficient approach to identify relevant candidates. Hence, it is necessary to dispose of accurate force fields to mimic behaviour of nanoporous materials, and IFPEN proposed optimization and/or new optimization of FFs for zeolites [32] and MOFs. [33] The use of our molecular simulation codes in combination with above mentioned force fields finds primary application in understanding phenomena that occur at molecular level in matter.…”

Section: Atomistic Molecular Simulationmentioning

confidence: 99%

Chemoinformatics at IFP Energies Nouvelles: Applications in the Fields of Energy, Transport, and Environment

Creton

2017

Molecular Informatics

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The objective of the present paper is to summarize chemoinformatics based research, and more precisely, the development of quantitative structure property relationships performed at IFP Energies nouvelles (IFPEN) during the last decade. A special focus is proposed on research activities performed in the "Thermodynamics and Molecular Simulation" department, i. e. the use of multiscale molecular simulation methods in responses to projects. Molecular simulation techniques can be envisaged to supplement dataset when experimental information lacks, thus the review includes a section dedicated to molecular simulation codes, development of intermolecular potentials, and some of their possible applications. Know-how and feedback from our experiences in terms of machine learning application for thermophysical property predictions are included in a section dealing with methodological aspects. The generic character of chemoinformatics is emphasized through applications in the fields of energy, transport, and environment, with illustrations for three IFPEN business units: "Transports", "Energy Resources", and "Processes". More precisely, the review focus on different challenges such as the prediction of properties for alternative fuels, the prediction of fuel compatibility with polymeric materials, the prediction of properties for surfactants usable in chemical enhanced oil recovery, and the prediction of guest-host interactions between gases and nanoporous materials in the frame of carbon dioxide capture or gas separation activities.

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“…43 , 44 , 45 , 46 , 47 Forcefields to describe interactions between adsorbate and adsorbent, but also to model the flexibility of the framework have been developed with success. 48,49,50,51,52,53,54,55,56,57,58,59 To overcome the general problem of the lack of information about aluminum location, two general approaches have been developed. The first one models explicitly the aluminum and silicon atoms in the framework and considers one or several random aluminum distribution (taking into account the Lowenstein rule).…”

Section: Introductionmentioning

confidence: 99%

New Molecular Simulation Method To Determine Both Aluminum and Cation Location in Cationic Zeolites

2017

Self Cite

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The knowledge of aluminum distribution in zeolites is a difficult task due to limitations in experimental measurements. In the present paper, we propose a new methodology to simultaneously determined aluminum atoms distribution as well as the extraframework cation location in a given experimental structure of the framework and thus allows to compared different synthesis routes. Aluminum mean distribution is obtained over a great number of configurations that are generated during the course of the simulations at finite temperature. The obtained aluminum atom repartition is in agreement with the experimental and model data available. The consequences of aluminum distribution on solid properties such as extraframework Na + cation location has been analyzed and successfully compared with the available information for different zeolite topologies. The proposed methodology can be used as a powerful complementary tool for aluminum location on RX or neutron experimental structure determinations.

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Molecular simulation of zeolite flexibility

Cited by 21 publications

References 54 publications

Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

Chemoinformatics at IFP Energies Nouvelles: Applications in the Fields of Energy, Transport, and Environment

New Molecular Simulation Method To Determine Both Aluminum and Cation Location in Cationic Zeolites

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