Oral Programme 5d

5d

Computational mineral physics
Oral Programme
 / Mon, 03 Sep, 09:45–12:15  / Room H 12
Poster Programme
 / Attendance Mon, 03 Sep, 17:00–18:30  / Poster Area

Monday, 3 September 2012
Room H 12
Chairperson: Sandro Jahn
09:45–10:00
EMC2012-664
Structural transitions in silica at Mbar pressures from ab initio metadynamics (keynote)
J. Hreha, L. Hromadová, and R. Martoňák
10:00–10:15
EMC2012-259
Thermal conductivity of minerals in the Earth's lower mantle from molecular dynamics
V. Haigis, M. Salanne, and S. Jahn
10:15–10:30
EMC2012-521
Ab initio assessment of the Mie-Grüneisen equation of state: application to the high thermobaric regimes of the Earth's deep interior
D. Belmonte, G. Ottonello, M. Vetuschi Zuccolini, and M.H.G. Jacobs
10:30–10:45
EMC2012-173
Computer modeling of the structure and spectral characteristics of rondorfite series minerals
M. Dulski, R. Wrzalik, and E. V. Galuskin
Coffee Break
11:15–11:30
EMC2012-112
Mg/Ca partitioning between aqueous solution and aragonite mineral: a molecular dynamics study
S. E. Ruiz Hernandez, R. Grau Crespo, N. Almora Barrios, M. Wolthers, and N.H. de Leeuw
SIMP PhD prize winner 2012, A. Zucchini

11:30–11:45
EMC2012-37
HP ab-initio study of dolomite compressibility as influenced by cation disordering.
A. Zucchini, P. Comodi, S. Nazzareni, and M. Prencipe
11:45–12:00
EMC2012-714
Atomistic simulation of solid solutions with heterovalent substitutions
Y. G. Yu, V.L. Vinograd, and B. Winkler
12:00–12:15
EMC2012-45
Quantum-mechanical simulation of disordered systems: principles and applications to the Andradite-Grossular binary
M. De La Pierre, Y. Noël, Ph. D'Arco, and R. Dovesi