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Lattice simulation studies of the ferroelastic phase transitions in (Na,K)AlSi3O8 and (Sr,Ca)Al2Si2O8 feldspar solid solutions
Lattice simulation studies ferroelastic phase transitions (Na,K)AlSi3O8 (Sr,Ca)Al2Si2O8 feldspar solid solutions
2012/4/1
Lattice-energy minimization calculations have been performed on the feldspar systems
(Ca,Sr)AI2Si20g and disordered (Na,K)AlSi30g as functions of composition to simulate the
ferroelastic phase trans...
Time evolution of pericline twin domains in alkali feldspars: A computer simulation study
Time evolution pericline twin domains alkali feldspars computer simulation study
2012/4/6
Ala~ge-s~ale computer. simulation ofAl-Siordering and the corresponding development ofa twm mIcrostructure malkali feldspars is reported for the first time. In the simulation the o~der-disorder transi...
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...
Nature of Structural Disorder in Natural Kaolinites: A New Model Based on Computer Simulation of Powder Diffraction Data and Electrostatic Energy Calculation
Energy calculation Kaolinite Layer disorder XRPD simulation
2011/12/28
A new model for the description of the structural disorder in natural kaolinite materials is proposed, based on the stacking of two 1:1 layers and their enantiomorphs, and encompassing previously prop...
Monte Carlo Simulation of Interlayer Molecular Structure in Swelling Clay Minerals. 2. Monolayer Hydrates
Clay water systems Monte Carlo simulation swelling clays
2011/12/28
Monte Carlo (MC) simulations of interlayer molecular structure in monolayer hydrates of Na-saturated Wyoming-type montmorillonites and vermiculite were performed. Detailed comparison of the stimulatio...
Monte Carlo Simulation of Interlayer Molecular Structure in Swelling Clay Minerals. 1. Methodology
Clay-water systems Monte Carlo simulation Swelling clays
2011/12/28
Monte Carlo (MC) simulations of molecular structure in the interlayers of 2:1 Na-saturated clay minerals were performed to address several important simulation methodological issues. Investigation was...
Computer Simulation of Cation Distribution in Dioctahedral 2:1 Layer Silicates Using IR-Data: Application to Mossbauer Spectroscopy of a Glauconite Sample
Cation distribution Computer simulation Glauconite Mossbauer spectra
2011/12/31
A new approach is described to computer simulate cation distribution in octahedral sheets of dioctahedral 2:1 layer silicates with vacant trans-octahedra. This approach makes use of the information on...