Simulating hollow molecules in the liquid state

G. MELAUGH, N. GIRI, S. L. JAMES AND M. G. DEL PÓPOLO

Sheffield, England

Congreso; CCP5 Annual Meeting 2010; 2010

Microporous materials are crystalline solids that exhibit a regular array of cavities of uniform size and shape. Packing and directional bonding between the molecular building blocks give rise to interstitial nano-pores that confer catalytic and sorption properties to the material. In the liquid state interstitial cavities are transient, yet permanent and intrinsic "pores'' can be built into the structure of the constituent molecules. We investigate by computer simulation the thermal behavior of materials made of cage-like molecules. Each cage is formed by a  hollow bi-pyramidal core whose vertices are decorated by hydrocarbon tails of varying length. We investigate the effect of the tails length on the structure, thermodynamics and fluidity of the material. We also discuss the distribution of intra- and inter-molecular cavity sizes.