Browsing ELibrary by Author "Felmy A.R."

Now showing items 1-9 of 9

A COMBINED FTIR AND TPD STUDY ON THE BULK AND SURFACE DEHYDROXYLATION AND DECARBONATION OF SYNTHETIC GOETHITE

Boily J.F.; Szanyi J.; Felmy A.R. (2006)

The thermal dehydroxylation of a goethite-carbonate solid solution was studied with combined Fourier-transform infrared (FTIR)-Temperature programmed desorption (TPD) experiments. The TPD data revealed dehydroxylation peaks ...
AN AQUEOUS THERMODYNAMIC MODEL FOR THE PB2+-NA+-K+-CA2+-MG2+-H+-CL–SO42–H2O SYSTEM TO HIGH CONCENTRATION: APPLICATION TO WIPP BRINES

Felmy A.R.; Onishi L.M.; Foster N.S.; Rustad J.R.; Rai D.; Mason M.J. (2000)

The development of an aqueous thermodynamic model for the Pb2+-Na+-K+-Ca2+-Mg2+-Cl--SO42--H2O system is presented, which is valid to high ionic strengths at 25°C. The model is based on the equations of Pitzer and has been ...
INTRINSIC ACIDITY OF ALUMINUM, CHROMIUM (III) AND IRON (III) μ3-HYDROXO FUNCTIONAL GROUPS FROM AB INITIO ELECTRONIC STRUCTURE CALCULATIONS

Rustad J.R.; Dixon D.A.; Felmy A.R. (2000)

Density functional calculations are performed on M3(OH)7(H2O)62+ and M3O(OH)6(H2O)6+ clusters for M#Al, Cr(III), and Fe(III), allowing determination of the relative acidities of the μ3-hydroxo and aquo functional groups. ...
MOLECULAR SIMULATION OF THE MAGNETITE-WATER INTERFACE

Rustad J.R.; Felmy A.R.; Bylaska E.J. (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 ...
MOLECULAR STATICS CALCULATIONS FOR IRON OXIDE AND OXYHYDROXIDE MINERALS: TOWARD A FLEXIBLE MODEL OF THE REACTIVE MINERAL-WATER INTERFACE

Rustad J.R.; Felmy A.R.; Hay B.P. (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 ...
MOLECULAR STATICS CALCULATIONS OF PROTON BINDING TO GOETHITE SURFACES: A NEW APPROACH TO ESTIMATION OF STABILITY CONSTANTS FOR MULTISITE SURFACE COMPLEXATION MODELS

Rustad J.R.; Felmy A.R.; Hay B.P. (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 ...
MOLECULAR STATICS CALCULATIONS OF PROTON BINDING TO GOETHITE SURFACES: THERMODYNAMIC MODELING OF THE SURFACE CHARGING AND PROTONATION OF GOETHITE IN AQUEOUS SOLUTION - ADSORPTION MODELS

Felmy A.R.; Rustad J.R. (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 ...
THE FORMATION OF SR SILICATES AT LOW TEMPERATURE AND THE SOLUBILITY PRODUCT OF TOBERMORITE-LIKE SR5SI6O16(OH)25H2O

Felmy A.R.; Mason M.J.; Gassman P.L.; McCready D.E. (2003)

The aqueous phase interaction of divalent Sr with silicate-containing solutions was studied over a range of pH values, dissolved silica, and Sr concentrations, and extending to basic solution (0.2 M NaOH) at room temperature ...
THE INFLUENCE OF EDGE SITES ON THE DEVELOPMENT OF SURFACE CHARGE ON GOETHITE NANOPARTICLES: A MOLECULAR DYNAMICS INVESTIGATION

Rustad J.R.; Felmy A.R. (2005)

Large-scale molecular simulation of proton accumulations were carried out on (i) (110) and (021) slabs immersed in aqueous solution and (ii) a series of model goethite nanoparticles of dimension 2 to 8 nm with systematically ...

Browsing ELibrary by Author "Felmy A.R."

Browsing ELibrary by Author "Felmy A.R."

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