搜索结果: 1-12 共查到“矿床学与矿相学 calculations”相关记录12条 . 查询时间(0.062 秒)
The Fundamental Guest-Host Interaction in Maya Blue Pigments:DFT-CPMD Calculations
Fundamental Guest-Host Interaction Maya Blue DFT-CPMD Calculations
2011/11/7
The color shift of the Maya Blue(MB) inorganic-organic pigment,obserbed upon moderate heating,reflects fundamental guest-host interactions leading to the unusual stability of Maya Blue.
Mixed Layering of Illite-Smectite: Results from High-Resolution Transmission Electron Microscopy and Lattice-Energy Calculations
HRTEM-AEM Illite-Smectite Lattice-Energy Calculations Mixed Layering Polar 2:1 Layers
2011/12/6
Abstract: Mixed layering of illite-smectite was studied both experimentally, by using high-resolution transmission electron microscopy (HRTEM) and analytical electron microscopy (AEM), and theoretical...
First principles calculations on the high-pressure behavior of magnesite
First principles calculations high-pressure behavior magnesite
2012/4/1
The equation of state and high pressure (>200 GPa) behavior of magnesite were investigated
using first principles pseudopotential calculations based upon density functional theory within the
general...
Calculations of fluid-ternary solid solution equilibria: An application of the Wilson equation to fluid-(Fe,Mn,Mg)TiO3 equilibria at 600 °C and 1 kbar
Calculations fluid-ternary solid solution equilibria application Wilson equation fluid-(Fe,Mn,Mg)TiO3 equilibria 600 °C 1 kbar
2012/4/1
The Wilson equation (Wilson 1964) is applied to (Fe,Mn,Mg)TiO solid solutions for obtaining
the mixing properties of the ternary solid solution at 600 ?C and 1 kbar. The present study utilizes data
...
Adsorption of Monovalent Organic Cations on Sepiolite: Experimental Results and Model Calculations
Adsorption Model Crystal Violet Methylene Blue Sepiolite
2011/12/8
Abstract: Adsorption of neutral organic molecules and the monovalent organic cations methylene blue (MB) and crystal violet (CV) to sepiolite was determined experimentally and investigated by an adsor...
Full multiple scattering calculations of the X-ray absorption near edge structure at the magnesium K-edge in pyroxene
Full multiple scattering calculations X-ray absorption magnesium K-edge
2012/3/31
We present a comparison between XANES experiments and full multiple-scattering cal-culations at the magnesium K-edge for two pyroxenes, diopside and enstatite, for which Mg atoms are only in the M1 si...
Adsorption of Benzyltrimethylammonium and Benzyltriethylammonium on Montmorillonite: Experimental Studies and Model Calculations
Basal Spacing Benzylalkylammonium Adsorption Cation Adsorption Model Ionic Strength Montmorillonite
2011/12/22
Abstract: The adsorption of the monovalent organic cations benzyltrimethylammonium (BTMA) and benzyltriethylammonium (BTEA) to montmorillonite was studied as a function of their concentrations and ion...
Ab initio calculations on point defects in forsterite (Mg2SiO4) and implications for diffusion and creep
Ab initio calculations point defects forsterite Mg2SiO4 diffusion creep
2012/4/6
Abinitiocalculationsonsimpleionicvacanciesinforsteriteshowthattherearelargeenergeticdifferencesbetweenvacanciesonnonequivalentsites.OxygendefectsontheO3sitearebetween1and3eVlowerinenergythanontheO2and...
Ab initio calculations on aluminosilicate Q3 species: Implications for atomic structures of mineral surfaces and dissolution mechanisms of feldspars
Ab calculations aluminosilicate Q3 species Implications for atomic structures dissolution mechanisms of feldspars
2012/4/6
Molecularorbitalcalculations onvariousaluminosilicate Q3T-OHandbridging0spe-cieswereperformed to modelatomic structural changesonmineralsurfacesthat occuras
a function ofpH. Calculatedvibrational fre...
Mechanism of CO32- substitution in carbonate-fluorapatite: Evidence from FTIR spectroscopy, 13C NMR, and quantum mechanical calculations---Reply to Nathan
Mechanism CO32- substitution carbonate-fluorapatite Evidence FTIR spectroscopy 13C NMR quantum mechanical calculations---Reply Nathan
2012/4/5
In the critical comment byNathan (1996), the author essentially claims that the samples used in our study (Regnier et al. 1994) werenot very appropriate to dem-onstrate the absence of C03P-. Furthermo...
Mechanism of CO32- substitution in carbonate-fluorapatite: Evidence from FTIR spectroscopy, 13C NMR, and quantum mechanical calculations---Discussion
Mechanism CO32- substitution carbonate-fluorapatite Evidence FTIR spectroscopy 13C NMR quantum mechanical calculations---Discussion
2012/4/5
The carbonate substitution in apatite continues to pro-voke controversies. In a recent paper, Regnier etal. (1994) challenged the existence of the hypothetical C03P- ion in carbonate-fluorapatite (fra...
Comparison of Orientations of OH-Bonds in Layer Silicates by Diffraction Methods and Electrostatic Calculations
Chlorite Dickite Electrostatic calculations Hydroxyl vectors Mica X-ray diffraction
2012/2/8
Orientations of OH-vectors in structural hydroxyl groups of layer silicates were defined both from diffraction data and calculations of electrostatic energy. The comparison of the results showed that ...