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Simulations of Interlayer Methanol in Ca- and Na-Saturated Montmorillonites Using Molecular Dynamics
Methanol Molecular Dynamics Montmorillonite
2011/12/5
Abstract: Molecular dynamics computer simulations were used to study methanol molecules confined between the layers of 2:1 phyllosilicates. The model systems are based on natural Ca- and Na-rich montm...
Molecular Dynamics Simulations of the Adsorption of Methylene Blue at Clay Mineral Surfaces
Adsorption of Methylene Blue • Clay Cation-Exchange Capacity Determination • Clay Surface-Area Determination • Molecular Dynamics Simulations
2011/12/6
Abstract: Molecular dynamics simulations were performed of the adsorption of methylene blue (MB) on model beidellite, montmorillonite, and muscovite mica surfaces, using a previously determined empiri...
Molecular dynamics simulations of phase transitions and melting in perovskite MgSiO3 at mantle pressures
Molecular dynamics simulations phase transitions MgSiO3
2012/4/1
The high pressure phase transitions and melting of the mantle mineral MgSiO3 with the perovskite structure were investigated using molecular dynamics (MD) simulations of a large system of atoms on a p...
A new high-pressure silica phase obtained by molecular dynamics - Reply
high-pressure silica phase obtained molecular dynamics - Reply
2012/4/6
Kanzaki et al. (1997) argue that SBAD structure cannot beand baddeleyiteonsidered to be intermediate between ?-PbO2 at highstructures. The similarity between SBAD and ?-PbO2pressure was emphasized by ...
A new high-pressure silica phase obtained by molecular dynamics - Discussion
high-pressure silica phase obtained molecular dynamics - Discussion
2012/4/6
Belonoshko et al. (1996) argued that they found a new high-pressure silica phase (which they denoted SBAD) with spacegroup Pnc2 from molecular dynamics (MD) simulations. How-ever, we noticed that a si...
Structure and dynamics of protonated Mg2SiO4: An ab-initio molecular dynamics study
Structure protonated Mg2SiO4 ab-initio molecular dynamics study
2012/4/6
WestudiedstructuralanddynamicalpropertiesofH absorbedinMg SiO byab-initiomoleculardynamics.We?rstcalculatedthe T 0equationofstateofpureforsteriteasafunctionofpressure,andwedeterminedtherelativestabili...
A new high-pressure silica phase obtained by molecular dynamics
high-pressure silica phase obtained molecular dynamics
2012/4/5
Amolecular dynamics study withanalytical and ab initio interatomic potentials revealed the possibility of a new silica phase withPnc2 structure, which is more stable than sti-shovite and its CaCl2-lik...
Molecular dynamics of NaCl (B1 and B2) and MgO (B1) melting: Two-phase simulation
Molecular dynamics NaCl (B1 and B2) MgO (B1) Two-phase simulation
2012/4/5
Melting of NaCl and MgOhas been simulated witha two-phase molecular dynamics method at constant pressure using newly developed interaction potentials. Equations of state for NaCl and MgOsimulated by m...
Molecular dynamics simulations of liquids and glasses in the system NaAlSiO4-SiO2: Physical properties and transport mechanisms
Molecular dynamics simulations liquids glasses NaAlSiO4-SiO2 Physical properties transport mechanisms
2012/4/5
Thermodynamic and transport properties often compositions in the binary system NaAISi04-Si02have beendetermined bythe methodofmoleculardynamics simulation.
Thecomputations wereperformed oncollections...