Prediction of Henryʹs constants of xenon in cyclo-alkanes from molecular dynamics simulations

Using the molecular dynamics (MD) method, we demonstrate that intermolecular nuclear magnetic resonance (NMR) chemical shifts can be used to evaluate and develop intermolecular potentials for cross-interactions for use in solubility studies. The calculation of chemical shifts in MD is an order of magnitude more efficient than solubilities, which makes it an attractive tool for fine-tuning potential models. We examine the average Xe chemical shifts in cyclo-alkanes over a range of temperatures to develop a suitable potential model for the cross-interactions between Xe and a series of cyclo-alkanes. Our results clearly demonstrate that potential models that show better agreement with experiments for chemical shift, invariably lead to better agreement with experiment for Henryʹs constant and solubility of gases in solvents.