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

Evgeniya I. Volkova, Alexander V. Vakhrushev, Mikhail Suetin*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 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 languageEnglish (US)
Pages (from-to)14-18
Number of pages5
JournalChemical Physics
Volume459
DOIs
StatePublished - Aug 11 2015

Keywords

  • MOFs
  • Methane storage
  • Simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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