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Browsing ELibrary by Title
Now showing items 7514-7533 of 21934
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(2005)We have conducted the first systematic analyses of molecular distribution and δD values of individual compounds in pyrolysates of insoluble organic matter (IOM) from different carbonaceous chondrite groups, using flash ...
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(2000)Molecular abundance and compound-specific carbon isotope ratios of long-chain n-fatty acids (LCFAs) ranging from C20 to C30 are reported for open marine sediments of the western North Pacific. A positive correlation (r2=0.94) ...
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(2004)A 40 cm deep Sphagnum-dominated peat monolith from Bolton Fell Moss in Northern England was systematically investigated by lipid molecular stratigraphy and compound-specific δ13C and δD analysis using gas chromatography ...
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(1996)We have developed a transferable interatomic potential to describe interatomic interaction in minerals of MgO-SiO2 composition. The potential was obtained in such a way that except for the data on thermoelastic properties ...
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(2004)Synchrotron-based Fourier-transform infrared (SR-FTIR) micro-spectroscopy was used to determine the concentration-dependent response of the organic structure of live cyanobacterial cells to silicification. Mid-infrared ...
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MOLECULAR CHARACTERIZATION OF SOME ENIGMATIC LOWER DEVONIAN FOSSILS - SOME ANSWERS, MORE QUESTIONS (1998)The coalified remains of three extinct nonvascular Lower Devonian plants (Prototaxites Dawson, Pachytheca Hooker, and Parka Fleming) have been analysed using flash pyrolysis-gas chromatography-mass spectrometry, FTIR, and ...
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(2006)A mixing of metal-loaded acid mine drainage with shallow groundwater or surface waters usually initiates oxidation and/or hydrolysis of dissolved metals such as iron (Fe) and aluminum (Al). Colloidal particles may appear ...
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(1995)Remarkable agreement between molecular dynamics simulations and experimental measurements has been obtained for methane for a large range of intensive variables, including those corresponding to liquid/vapor coexistence. ...
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(2001)Constant temperature and constant pressure molecular dynamics (MD) simulations were applied to quartz to calculate the structural details which are indeterminable in usual X-ray structure studies. The dynamics of the ...
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(2001)Molecular dynamics simulations have been performed to determine the partitioning behaviour of organic compounds between water phases and inorganic surfaces. In the first of these sets of simulations the heat of adsorption ...
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(2002)A Morse-stretch potential charge equilibrium force field for silica system has been employed to simulate the thermodynamics of stishovite with the molecular dynamics (MD) method. The equation of state, thermal expansivity ...
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MOLECULAR DYNAMICS OF SILICA AT HIGH PRESSURES: EQUATION OF STATE, STRUCTURE, AND PHASE TRANSITIONS (1994)A molecular dynamics computer simulation of melting of stishovite was performed, using the potential of Tsuneyuki, Tsukuda, Aoki, and Matsui. The simulated melting is in accordance with the latest assessment of thermodynamics ...
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(2005)The aqueous complex ion Al30O8(OH)56(H2O)2618+ (Al30) has a variety of bridging and terminal amphoteric surface functional groups which deprotonate over a pH range of 4–7. Their relative degree of protonation is calculated ...
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(1998)The increasing demand for accurate equations of state of fluids under extreme conditions and the need for a detailed microscopic picture of aqueous fluids in some areas of geochemistry (e.g., mineral dissolution/precipitation ...
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(1998)Molecular dynamics simulations have been performed on aqueous NaCl solutions over a range of concentrations, pressures and temperatures. At 300 K and 1 bar, simulated solution densities are in very good agreement with the ...
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(2001)A variety of classical (Newtonian) computational approaches have been developed to address the atomistic structure and behavior of materials, such as molecular dynamics (MD), monte carlo (MC), and molecular mechanics (MM) ...
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(2001)Phase transition between low-temperature clinoenstatite (LT-CEn) and high-temperature clinoenstatite (HT-CEn) was studied by using molecular dynamics (MD) simulations, based on empirical potential parameters. Starting from ...
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(2003)X-ray scattering intensities in quartz were investigated in molecular dynamics (MD) simulation at different temperatures with the aid of normal mode analyses. The MD-simulated structure produced diffuse streaks most ...
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(2001)The α-β transition in quartz is investigated by molecular dynamics simulations in the constant stress ensemble. Based on a frequently used two-body interaction potential for silica, it is found that anomalies in the elastic ...
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(1995)Detailed chemical equilibrium calculations were carried out using a number of different C ratios, in order to determine the relative condensation sequence of various phases. For C > 1, we calculated the condensation ...
Now showing items 7514-7533 of 21934