title: How Properties of Solid Surfaces Modulate the Nucleation of Gas Hydrate.
abstract: Molecular dynamics simulations were performed for CO2 dissolved in water near silica surfaces to investigate how the hydrophilicity and crystallinity of solid surfaces modulate the local structure of adjacent molecules and the nucleation of CO2 hydrates. Our simulations reveal that the hydrophilicity of solid surfaces can change the local structure of water molecules and gas distribution near liquid-solid interfaces, and thus alter the mechanism and dynamics of gas hydrate nucleation. Interestingly, we find that hydrate nucleation tends to occur more easily on relatively less hydrophilic surfaces. Different from surface hydrophilicity, surface crystallinity shows a weak effect on the local structure of adjacent water molecules and on gas hydrate nucleation. At the initial stage of gas hydrate growth, however, the structuring of molecules induced by crystalline surfaces are more ordered than that induced by amorphous solid surfaces.
authors.affiliation: 1] Department of Chemistry, School of Science, Beijing Technology and Business University, Beijing, 100048, P. R. China [2] Division of Molecular and Materials Simulation, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, 100029, P. R. China.
authors.forename: Dongsheng
authors.initials: D
authors.lastname: Bai
authors.affiliation: State Key Laboratory of Heavy Oil Processing, School of Chemical Engineering, China University of Petroleum, Beijing, 102249, P. R. China.
authors.forename: Guangjin
authors.initials: G
authors.lastname: Chen
authors.affiliation: Division of Molecular and Materials Simulation, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, 100029, P. R. China.
authors.forename: Xianren
authors.initials: X
authors.lastname: Zhang
authors.affiliation: Center for Hydrate Research, Department of Chemical &Biological Engineering, Colorado School of Mines, Golden, CO 80401, U.S.A.
authors.forename: Amadeu K
authors.initials: AK
authors.lastname: Sum
authors.affiliation: Division of Molecular and Materials Simulation, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, 100029, P. R. China.
authors.forename: Wenchuan
authors.initials: W
authors.lastname: Wang