468541 A Theoretical Study of Bulk and Inhomogeneous Hydration of Primary Amines
A Theoretical Study of Bulk and Inhomogeneous Hydration of Primary Amines
Shijie Sheng, Jia Fu and Jianzhong Wu*
Department of Chemical and Environmental Engineering,
University of California, Riverside, CA 92521
Abstract
Amine functionalized surfaces are relevant to various industrial applications, for example, dye decomposition, carbon dioxide fixation and heavy metal enrichment from waste water. The surface effect on amine hydration plays a pivotal role in particular for applications with surface reactions. This work aims to unravel the change in the hydration structure of primary amines due to the presence of a silica surface at different solution conditions. To calibrate our theoretical predictions based on the molecular density functional theory, all-atom molecular dynamic (MD) simulations are first applied to a silica slab with amine molecules tethered onto a silica surface at representative pH values. In comparison to amine solvation in the bulk phase, both theoretical and simulation results indicate that the silica surface alters the hydration structure sensitive to the pH and the chain length of the primary amine. The effects of silica surface on the hydration-bonding dynamics are also studied.
See more of this Group/Topical: Computational Molecular Science and Engineering Forum