Triptycene-modified linkers of MOFs for methane sorption enhancement: A molecular simulation study

Evgeniya I. Volkova; Alexander V. Vakhrushev; Mikhail Suyetin

doi:10.1016/j.chemphys.2015.07.019

Triptycene-modified linkers of MOFs for methane sorption enhancement: A molecular simulation study

Evgeniya I. Volkova, Alexander V. Vakhrushev, Mikhail Suyetin^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Abstract

We computationally study the effect of triptycene incorporation in linkers of metal-organic framework on methane adsorption properties. Geometry optimization at molecular mechanics level of theory has been performed for creation of triptycene-based MOFs. Grand Canonical Monte Carlo simulations have been employed for methane sorption properties calculations of triptycene-modified MOFs. The results obtained are compared favourably with known MOF material of similar structure and topology. This provides a viable linker modification method, which has a potential in uptake enhancement of methane and other gas molecules. These results indicate that linkers' modification by triptycene is efficient for methane adsorption enhancement.

Original language	English (US)
Pages (from-to)	14-18
Number of pages	5
Journal	Chemical Physics
Volume	459
DOIs	https://doi.org/10.1016/j.chemphys.2015.07.019
State	Published - Aug 11 2015

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© 2015 Elsevier B.V. All rights reserved.

Keywords

MOFs
Methane storage
Simulation

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.chemphys.2015.07.019

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title = "Triptycene-modified linkers of MOFs for methane sorption enhancement: A molecular simulation study",

abstract = "We computationally study the effect of triptycene incorporation in linkers of metal-organic framework on methane adsorption properties. Geometry optimization at molecular mechanics level of theory has been performed for creation of triptycene-based MOFs. Grand Canonical Monte Carlo simulations have been employed for methane sorption properties calculations of triptycene-modified MOFs. The results obtained are compared favourably with known MOF material of similar structure and topology. This provides a viable linker modification method, which has a potential in uptake enhancement of methane and other gas molecules. These results indicate that linkers' modification by triptycene is efficient for methane adsorption enhancement.",

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T2 - A molecular simulation study

AU - Volkova, Evgeniya I.

AU - Vakhrushev, Alexander V.

AU - Suyetin, Mikhail

PY - 2015/8/11

Y1 - 2015/8/11

N2 - We computationally study the effect of triptycene incorporation in linkers of metal-organic framework on methane adsorption properties. Geometry optimization at molecular mechanics level of theory has been performed for creation of triptycene-based MOFs. Grand Canonical Monte Carlo simulations have been employed for methane sorption properties calculations of triptycene-modified MOFs. The results obtained are compared favourably with known MOF material of similar structure and topology. This provides a viable linker modification method, which has a potential in uptake enhancement of methane and other gas molecules. These results indicate that linkers' modification by triptycene is efficient for methane adsorption enhancement.

AB - We computationally study the effect of triptycene incorporation in linkers of metal-organic framework on methane adsorption properties. Geometry optimization at molecular mechanics level of theory has been performed for creation of triptycene-based MOFs. Grand Canonical Monte Carlo simulations have been employed for methane sorption properties calculations of triptycene-modified MOFs. The results obtained are compared favourably with known MOF material of similar structure and topology. This provides a viable linker modification method, which has a potential in uptake enhancement of methane and other gas molecules. These results indicate that linkers' modification by triptycene is efficient for methane adsorption enhancement.

KW - MOFs

KW - Methane storage

KW - Simulation

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DO - 10.1016/j.chemphys.2015.07.019

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SN - 0301-0104

VL - 459

SP - 14

EP - 18

JO - Chemical Physics

JF - Chemical Physics

ER -

Triptycene-modified linkers of MOFs for methane sorption enhancement: A molecular simulation study

Abstract

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Keywords

ASJC Scopus subject areas

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