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. (C) 2015 Elsevier B.V. All rights reserved.