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搜索结果: 1-9 共查到矿床学与矿相学 Molecular Dynamics相关记录9条 . 查询时间(0.093 秒)
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...
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...
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...
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 ...
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...
WestudiedstructuralanddynamicalpropertiesofH absorbedinMg SiO byab-initiomoleculardynamics.We?rstcalculatedthe T 0equationofstateofpureforsteriteasafunctionofpressure,andwedeterminedtherelativestabili...
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...
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...
Thermodynamic and transport properties often compositions in the binary system NaAISi04-Si02have beendetermined bythe methodofmoleculardynamics simulation. Thecomputations wereperformed oncollections...

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