Ab initio molecular dynamics - Prace Training Portal

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Ab Initio Molecular Dynamics• examples: Al 2 O n H m Cl 2 + 65 water, Al 5 O n H m Cl k + 144 water, PBE-GGA• various simulations, simulation time scale ca. 100 ps• CPMD or CP2K code, computations with Cray XT5/XT4 (Louhi @CSC)
Ab initio molecular dynamics of acidic systemsHydrofluoric Acid• HF acid is a very interesting because at low concentrations it is a weakacid (pH ca. 3) but at high concentration it become very strong acid. HFand water mix with all concentrations.• Sillanpää, A., Simon, C., Klein, M.L., Laasonen, K. J. Phys. Chem. B106, 11315-11322, (2002).• Simon, C., Klein, M.L., ChemPhysChem, 6, 148-153, (2005).Hydrochloric Acid• HCl is a typical strong acid. It’s soluability limit is ca. 30 mol %• We have done DCl:D 2 O simulations with concentrations of 4:28, 7:25 and10:22 at ca. 300 K and 10:22 at 470 K and 910 K.• Sillanpää, A., Laasonen, K. Phys.Chem.Chem.Phys., 6, 555-565, (2004).• Heuft, J.M., Meijer, E.J., Phys.Chem.Chem.Phys., 8, 3116-3123, (2006).
Page 1 and 2: Ab initio molecular dynamicsKari La
Page 3 and 4: Ab Initio Molecular Dynamics• CPM
Page 5: Computational aspects - CP2K codeEf
Page 9 and 10: Structure - heavy atoms• O-O dist
Page 11 and 12: Free energy profiles for hydrogen.F
Page 13 and 14: Ab initio molecular dynamicsaluminu
Page 15 and 16: Ab initio molecular dynamicsaluminu
Page 17 and 18: Constrained MD simulationTest the h
Page 19 and 20: Aluminum oxide chemistry in aqueous
Page 21 and 22: MetadynamicsThe critical point, the
Page 23 and 24: Free energy surface of the consider

Ab initio molecular dynamics - Prace Training Portal

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