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Browsing ELibrary by Title
Now showing items 7441-7460 of 21768
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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 ...
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(2000)The biodegradability of macromolecular organic structures of geological origin was investigated by performing in vitro studies. Cultures of the common Nocardioides simplex were grown, first, on a high molecular weight, ...
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(2005)The chemical structure of refractory marine dissolved organic matter (DOM) is still largely unknown. Electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR-MS) was used to resolve ...
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(2004)Molecular dynamics (MD) modeling of the 10-Å phase, Mg3Si4O10(OH)2·xH2O, with x=2/3, 1.0 and 2.0 shows complex structural changes with pressure, temperature and water content and provides new insight into the structures ...
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(2004)Molecular dynamics,(MD) computer,simulations of liquid water held in one-dimensional nano- confinement by two parallel, electrostatically neutral but hydrophilic surfaces of brucite, Mg(OH) 2, provide greatly increased, ...
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(1995)It has been shown that molecular nitrogen (N2) in natural gas accumulations can result from thermal maturation of coal and other forms of sedimentary organic matter. The present paper investigates the loss of coal nitrogen ...
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(1997)Possible molecular configurations of acetic acid and acetate adsorbed onto aluminosilicate minerals are examined. Molecular orbital calculations were performed on molecules and dimers that are intended to mimic inner sphere ...
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(1995)Force constant analyses of the molecules [(H3SiO)3Al-(OH)]1-, Na+ [(H3SiO)3Al-(OH)]1-, [((OH)3SiO)3Al-(OH)]1-, [(H3SiO)3Si-(OH)], [((OH)3SiO)3Si-(OH)], [((OH)3SiO)2((OH)3AlO)Si-(OH)]1-, and Na +[(H3SiO)2(H3AlO)Si-(OH)]1- ...
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(2001)Fundamental to the understanding of geochemical phenomena is the accurate determination of viable chemical reactions and their rates. The accurate determination of the rate constants of underlying chemical reaction are ...
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(2003)Researchers recently have proposed that hypercoordinate Si-organic complexes can form in biologically relevant fluids, and they have reported the first evidence for a transient organosilicon complex generated within the ...
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(1996)Molecular orbital calculations with HF/3-21G**, HF/6-311+G**, and MP2/6-311+G** basis sets (HF = Hartree-Fock approximation; MP2 = 2nd-order Moller-Plesset perturbation theory) have been performed on molecular clusters in ...
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(2001)-Interactions between oxide minerals and natural organic matter affect metal adsorption properties of mineral surfaces, but the mechanisms of metal bonding are not well understood. Extended X-ray absorption fine structure ...
Now showing items 7441-7460 of 21768