A description of hydroquinone clathrates using molecular dynamics: Molecular model and crystalline structures for CH4 and CO2 guests

The crystalline structure of hydroquinone clathrates has been studied using molecular dynamics. A flexible non-polarizable all-atom molecular model, based on the original Optimized Potentials for Liquid Simulations force field with recalculated point electric charges, has been used to describe the hydroquinone molecule, and the crystalline solid structure of the alpha native phase has been analyzed. Then, the beta clathrates have been studied, considering CO2 and CH4 as guest molecules, and also the empty clathrate structure. In all cases, the lattice parameters obtained through molecular simulation show excellent agreement with reported experimental values, showing that the molecular model selected is able to reproduce both the native crystalline phase and also the clathrate structures. In addition, the process of clathrate guest molecule release upon heating has been characterized, and the simulations show a good correspondence with the very recent experimental trends observed for both guest molecules analyzed. Published by AIP Publishing.