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.
- Methane storage
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry