Methane sorption in a family of qzd-MOFs: A multiscale computational study

Mikhail Suetin; Maxim Peskov; Udo Schwingenschlögl

doi:10.1016/j.cej.2019.123296

Methane sorption in a family of qzd-MOFs: A multiscale computational study

Mikhail Suetin, Maxim Peskov, Udo Schwingenschlögl

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5 Scopus citations

Abstract

A new family of metal-organic frameworks with qzd topology is proposed and exhaustively studied using multiscale computational analysis (grand canonical Monte Carlo; molecular mechanics; density functional theory) to reveal the structure-property relationships for predicting frameworks with high total methane uptake and working capacity. In our approach we take into account different linkers with triple bonds and/or benzene rings. Grand canonical Monte Carlo simulations demonstrate for several of the designed frameworks excellent methane storage properties, such as a balanced working capacity of 56 wt%, 264 cm3 (STP) cm−3 at 5–80 bar and 240 K.

Original language	English (US)
Pages (from-to)	123296
Journal	Chemical Engineering Journal
Volume	384
DOIs	https://doi.org/10.1016/j.cej.2019.123296
State	Published - Oct 28 2019

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We thank Professor Lev Sarkisov for the help in using Poreblazer program.

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title = "Methane sorption in a family of qzd-MOFs: A multiscale computational study",

abstract = "A new family of metal-organic frameworks with qzd topology is proposed and exhaustively studied using multiscale computational analysis (grand canonical Monte Carlo; molecular mechanics; density functional theory) to reveal the structure-property relationships for predicting frameworks with high total methane uptake and working capacity. In our approach we take into account different linkers with triple bonds and/or benzene rings. Grand canonical Monte Carlo simulations demonstrate for several of the designed frameworks excellent methane storage properties, such as a balanced working capacity of 56 wt%, 264 cm3 (STP) cm−3 at 5–80 bar and 240 K.",

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AU - Suetin, Mikhail

AU - Peskov, Maxim

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We thank Professor Lev Sarkisov for the help in using Poreblazer program.

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N2 - A new family of metal-organic frameworks with qzd topology is proposed and exhaustively studied using multiscale computational analysis (grand canonical Monte Carlo; molecular mechanics; density functional theory) to reveal the structure-property relationships for predicting frameworks with high total methane uptake and working capacity. In our approach we take into account different linkers with triple bonds and/or benzene rings. Grand canonical Monte Carlo simulations demonstrate for several of the designed frameworks excellent methane storage properties, such as a balanced working capacity of 56 wt%, 264 cm3 (STP) cm−3 at 5–80 bar and 240 K.

AB - A new family of metal-organic frameworks with qzd topology is proposed and exhaustively studied using multiscale computational analysis (grand canonical Monte Carlo; molecular mechanics; density functional theory) to reveal the structure-property relationships for predicting frameworks with high total methane uptake and working capacity. In our approach we take into account different linkers with triple bonds and/or benzene rings. Grand canonical Monte Carlo simulations demonstrate for several of the designed frameworks excellent methane storage properties, such as a balanced working capacity of 56 wt%, 264 cm3 (STP) cm−3 at 5–80 bar and 240 K.

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JF - Chemical Engineering Journal

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Methane sorption in a family of qzd-MOFs: A multiscale computational study

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