Browsing ELibrary by Author "Sahai N."

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CALCULATING THE ACIDITY OF SILANOLS AND RELATED OXYACIDS IN AQUEOUS SOLUTION

Tossell J.A.; Sahai N. (2000)

Ab initio molecular orbital theory was used to calculate deprotonation energies and enthalpies (ΔEd, ΔHd) of oxyacid monomers and oligomers. Results were interpreted with reference to current phenomenological models for ...
CALCULATION OF 29SI NMR SHIFTS OF SILICATE COMPLEXES WITH CARBOHYDRATES, AMINO ACIDS, AND MUHICARBOXYLIC ACIDS: POTENTIAL ROLE IN BIOLOGICAL SILICA UTILIZATION

Sahai N. (2004)

The existence of ether or ester-like complexes of silicate with organic compounds has long been debated in the literature on biological utilization of silicon. Comparison of theoretically calculated 29Si NMR chemical shifts ...
ESTIMATING ADSORPTION ENTHALPIES AND AFFINITY SEQUENCES OF MONOVALENT ELECTROLYTE IONS ON OXIDE SURFACES IN AQUEOUS SOLUTION

Sahai N. (2000)

A new expression is developed for estimating the adsorption enthalpy of aqueous, monovalent ions on charged surfaces of solid oxides up to about 70°C. For sorption of the M-th cation and L-th anion represented as: >SO- + ...
EVALUATION OF INTERNALLY CONSISTENT PARAMETERS FOR THE TRIPLE-LAYER MODEL BY THE SYSTEMATIC ANALYSIS OF OXIDE SURFACE TITRATION DATA

Sahai N.; Sverjensky D.A. (1997)

Systematic analysis of surface titration data from the literature has been performed for ten oxides (anatase, hematite, goethite, rutile, amorphous silica, quartz, magnetite, δ-MnO2, corundum, and γ-alumina) in ten ...
FORMATION ENERGIES AND NMR CHEMICAL SHIFTS CALCULATED FOR PUTATIVE SERINE-SILICATE COMPLEXES IN SILICA BIOMINERALIZATION

Sahai N.; Tossell J.A. (2001)
SOLVATION AND ELECTROSTATIC MODEL FOR SPECIFIC ELECTROLYTE ADSORPTION

Sahai N.; Sverjensky D.A. (1997)

A solvation and electrostatic model has been developed for estimating electrolyte adsorption from physical and chemical properties of the system, consistent with the triple-layer model. The model is calibrated on experimental ...
THE EFFECTS OF MG2+ AND H+ ON APATITE NUCLEATION AT SILICA SURFACES

Sahai N. (2003)

Apatite (Ca 10 [PO 4 ] 6 [OH] 2) precipitation from aqueous solutions involves multiple steps, such as nucleation of a precursor calcium phosphate phase, cluster aggregation, crystal growth, and transformation to apatite, ...
THEORETICAL PREDICTION OF SINGLE-SITE ENTHALPIES OF SURFACE PROTONATION FOR OXIDES AND SILICATES IN WATER - H+(H3O+) CATALYSIS

Sverjensky D.A.; Sahai N. (1998)

Surface protonation is the most fundamental adsorption process of geochemical interest. Yet remarkably little is known about protonation of mineral surfaces at temperatures greater than 25°C. Experimentally derived standard ...
THEORETICAL PREDICTION OF SINGLE-SITE SURFACE-PROTONATION EQUILIBRIUM CONSTANTS FOR OXIDES AND SILICATES IN WATER

Sverjensky D.A.; Sahai N. (1996)

The equilibrium constants for surface protonation of solid oxides and silicates can be estimated from theoretical considerations and known properties of the solids for use in the constant capacitance, diffuse double layer ...

Browsing ELibrary by Author "Sahai N."

Browsing ELibrary by Author "Sahai N."

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