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Browsing ELibrary by Title
Now showing items 7534-7553 of 21934
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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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(2006)Cation binding by polysaccharides is observed in many environments and is important for predictive environmental modeling, and numerous industrial and food technology applications. The complexities of these cation-organic ...
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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 ...
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(2006)An understanding of the processes that lead to long-term stabilization of organic matter in soils is essential to the effective implementation of strategies designed to mitigate CO2 loss from the soil carbon reservoir in ...
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(2003)This paper reports molecular dynamics simulations of the magnetite (001)-water interface, both in pure water and in the presence of a 2.3 molal solution of NaClO4. The simulations are carried out using a potential model ...
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(2002)Experimental observations using transmission electron microscopy (TEM) indicate that Fe3+-rich grossular–andradite solid solutions with oscillatory zoning tend to occur as separate lamellae of andradite and intermediate ...
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(2001)Water is a truly unique substance in many respects. It is the only chemical compound that naturally occurs in all three physical states (solid, liquid and vapor) under the thermodynamic conditions typical to the Earth’s ...
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(2006)The atomic-scale interactions that occur between cations and the metal-binding cell wall components common to many gram-positive bacteria were investigated using molecular simulations techniques. We examined the adsorption ...
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(1996)Molecular statics calculations are used to model the major FeOOH polymorphs and hematite. The potentials were taken from a previous investigation of Fe(III) in aqueous solutions which involved the extrapolation of the ...
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(1996)A new approach to estimating stability constants for proton binding in multisite surface complexation models is presented. The method is based on molecular statics computation of energies for the formation of proton vacancies ...
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(1998)Molecular statics calculations of proton binding at the hydroxylated faces of goethite are used to guide the development of a thermodynamic model which describes the surface charging properties of goethite in electrolyte ...
Now showing items 7534-7553 of 21934