Dynamics and Structure of Hydration Water on Rutile and Cassiterite Nanopowders Studied by Quasielastic Neutron Scattering and Molecular Dynamics Simulations | Zendy

Eugene Mamontov | Zendy; Lukáš Vlček | Zendy; David J. Wesolowski | Zendy; Peter T. Cummings | Zendy; Wenbo Wang | Zendy; Lawrence M. Anovitz | Zendy; Jörgen Rosenqvist | Zendy; Craig M. Brown | Zendy; Victoria García Sakai | Zendy

Open Access

Dynamics and Structure of Hydration Water on Rutile and Cassiterite Nanopowders Studied by Quasielastic Neutron Scattering and Molecular Dynamics Simulations

Author(s) -

Eugene Mamontov,

Lukáš Vlček,

David J. Wesolowski,

Peter T. Cummings,

Wenbo Wang,

Lawrence M. Anovitz,

Jörgen Rosenqvist,

Craig M. Brown,

Victoria García Sakai

Publication year - 2007

Publication title -

the journal of physical chemistry c

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.401

H-Index - 289

eISSN - 1932-7455

pISSN - 1932-7447

DOI - 10.1021/jp067242r

Subject(s) - quasielastic neutron scattering , chemistry , molecular dynamics , molecule , chemical physics , neutron diffraction , neutron scattering , crystallography , materials science , crystal structure , small angle neutron scattering , scattering , computational chemistry , organic chemistry , physics , optics

Quasielastic neutron scattering (QENS) experiments carried out using time-of-flight and backscattering neutron spectrometers with widely different energy resolution and dynamic range revealed the diffusion dynamics of hydration water in nanopowder rutile (TiO2) and cassiterite (SnO2) that possess the rutile crystal structure with the (110) crystal face predominant on the surface. These isostructural oxides differ in their bulk dielectric constants, metal atom electronegativities, and lattice spacings, which may all contribute to differences in the structure and dynamics of sorbed water. When hydrated under ambient conditions, the nanopowders had similar levels of hydration: about 3.5 (OH/H2O) molecules per Ti2O4 surface structural unit of TiO2 and about 4.0 (OH/H2O) molecules per Sn2O4 surface unit of SnO2. Ab initio optimized classical molecular dynamics (MD) simulations of the (110) surfaces in contact with SPC/E water at these levels of hydration indicate three structurally distinct sorbed water layer...

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