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Program for Session 19d

Tuesday 23rd June AM: Room S1/Sp

19d (Oral): Modeling the Structure and Dynamics of Aqueous Interfaces
Session chaired by Louise Criscenti, Andrew Stack & Sebastien Kerisit

09:30  Modelling the Hydration, Dissolution and Crystallisation of Alpha-Quartz
De Leeuw N & Du Z
09:45  Molecular-Level Control of Oxide Dissolution: Insights from NMR and Computational Chemistry
Mueller K, Sanders R & Washton N
10:00  The Role of Electronic Structure in Water Exchange Reactions
Wander MCF, Casey WH & Rustad JR
10:15  Keynote: Hydrogen Bonds and Vibrations of Water on (110) Rutile
Kumar N, Neogi S, Sofo J, Kent P, Bandura A & Kubicki J
10:45  Dissociated Water Adsorption to Stepped Forsterite Surfaces: Implications for Planetary Accretion
King HE, Stimpfl M & de Leeuw NH
11:00  Atomistic Simulations of the Influence of Aluminium and Solvent on Structure and Stability of Mezoporous Surfaces
Gren W & Parker S
11:15  Structure and Dynamics of Water Surface in the Helium and Argon Atmosphere: Computer Simulation
Malenkov G
11:30  Using Atomistic Simulation to Study the Interaction of Water and Carbonate with Oxide Surfaces
Allen J, Parker S & Read M
11:45  Oxidative Adsorption of Iron(II) at the Hematite-Water Interface
Kerisit S & Rosso K
12:00  Interactions of Metal Cations with Mineral/Water and Organic-Containing Mineral/Water Interfaces Studied by Second Harmonic Generation
Hayes P, Malin J, Konek C & Geiger F
12:15  Alkaline Earth Metal Adsorption to Gibbsite as a Function of Temperature
Criscenti L, Katz L, Chen C-C & Larentzos J

Tuesday 23rd June PM: Room S1/Sp

19d (Oral): Modeling the Structure and Dynamics of Aqueous Interfaces
Session chaired by Louise Criscenti, Andrew Stack & Sebastien Kerisit

14:30  MeHCO3+ and MeCO3 (Me = Ca and Mg) Species in Aqueous Solution: Insights from Quantum Mechanical Calculations
Di Tommaso D & de Leeuw NH
14:45  Keynote: Understanding the Fundamental Mechanisms of CaCO3 in Water
Raiteri P, Spagnoli D & Gale J
15:15  Adsorption and Segregation at Surfaces in Minerals and Biominerals
Freeman C, Harding J, Allan N & Pinila C

Wednesday 24th June AM: Room ICE

19d (Poster): Modeling the Structure and Dynamics of Aqueous Interfaces

190  Computer Modelling of the Interface between Alcohols and the (10.4) Calcite Surface
Gray R & Cooke D
191  The Model of the Conversion Pyrrhotine – Czomolnokite
Mashukov A, Onufrienok V & Mashukov A
192  Molecular Paleoclimatology
Rustad J
193  The Molecular Level Dissolution Mechanisms of Quartz Under Different pH Conditions
Zhang S & Liu Y