DOI: 10.1016/s0016-7037(97)00325-6. Molecular Statics Calculations of Proton Binding to Goethite Surfaces: Thermodynamic Modeling of the Surface Charging and Protonation of Goethite in Aqueous Solution

Molecular Statics Calculations of Proton Binding to Goethite Surfaces: Thermodynamic Modeling of the Surface Charging and Protonation of Goethite in Aqueous Solution

10.1016/s0016-7037(97)00325-6

Crossref journal-article

Elsevier BV

Geochimica et Cosmochimica Acta (78)

Bibliography

Felmy, A. R., & Rustad, J. R. (1998). Molecular Statics Calculations of Proton Binding to Goethite Surfaces: Thermodynamic Modeling of the Surface Charging and Protonation of Goethite in Aqueous Solution. Geochimica et Cosmochimica Acta, 62(1), 25â31.

Authors 2

Andrew R Felmy (first)
James R Rustad (additional)

References 19 Referenced 54

10.1063/1.452130 / J. Chem. Phys. / Nonadditivity of ab initio pair potentials for molecular dynamics of multivalent transition metal ions in water by Curtiss (1987)
Davis J. A. and Kent D. B. (1990) Surface Complexation Modeling in Aqueous Geochemistry. In: Mineral-Water Interface Geochemistry (ed. M. F. Hochella and A. F. White); Rev. Mineral. 23, 177–260.
{'key': '10.1016/S0016-7037(97)00325-6_BIB3', 'series-title': 'Surface Complexation Modeling', 'author': 'Dzombak', 'year': '1990'} / Surface Complexation Modeling by Dzombak (1990)
Felmy A. R. (1995) GMIN, A Computerized Chemical Equilibrium Program Using a Constrained Minimization of the Gibbs Free Energy: Summary Report. Chemical Equilibrium and Reaction Models, SSSA Spec. Publ. 42. (10.2136/sssaspecpub42.c18)
10.1063/1.465046 / J. Chem. Phys. / A polarizable, dissociating molecular dynamics model for liquid water by Halley (1993)
10.1016/0021-9797(89)90284-1 / J. Colloic Interface Sci. / multisite proton adsorption modeling at the solid/solution interface of (hydr)oxides by Hiemstra (1989)
10.1016/0021-9797(89)90285-3 / J. Colloic Interface Sci. / Multisite proton adsorption modeling at the solid/solution interface of (hydr)oxides by Hiemstra (1989)
10.1006/jcis.1996.0242 / J. Colloic Interface Sci. / A Surface structural approach to ion adsorption by Hiemstra (1996)
10.1016/0021-9797(89)90397-4 / J. Colloic Interface Sci. / Electrosorption on random and patchwise heterogeneous surfaces by Koopal (1989)
10.1006/jcis.1994.1150 / J. Colloic Interface Sci. / Surface complexation model parameters for goethite (α-FeOOH) by Lumsden (1994)
10.1063/1.469419 / J. Chem. Phys. / Molecular dynamics simulation of iron(III) and its hydrolysis products in aqueous solution by Rustad (1995)
10.1016/0016-7037(96)00046-4 / Geochimi. Cosmochim. Acta / Molecular statics calculations of iron oxide and oxyhydroxide minerals by Rustad (1996)
10.1016/0016-7037(96)00035-X / Geochim. Cosmochim. Acta / Molecular statics calculations of proton binding to goethite surfaces by Rustad (1996)
{'key': '10.1016/S0016-7037(97)00325-6_BIB14', 'series-title': 'Aquatic Surface Chemistry', 'first-page': '83', 'article-title': 'The surface chemistry of oxides, hydroxides, and oxide minerals', 'author': 'Schindler', 'year': '1987'} / Aquatic Surface Chemistry / The surface chemistry of oxides, hydroxides, and oxide minerals by Schindler (1987)
{'key': '10.1016/S0016-7037(97)00325-6_BIB15', 'series-title': 'Iron Oxides in the Laboratory', 'author': 'Schwertmann', 'year': '1991'} / Iron Oxides in the Laboratory by Schwertmann (1991)
{'key': '10.1016/S0016-7037(97)00325-6_BIB16', 'series-title': 'The Surface Chemistry of Soils', 'author': 'Sposito', 'year': '1984'} / The Surface Chemistry of Soils by Sposito (1984)
10.1016/0021-9797(87)90147-0 / J. Colloic Interface Sci. / Metal ion adsorption on heterogeneous surfaces by Van Riemsdijk (1987)
10.1346/CCMN.1996.0440401 / Clays Clay Minerals / Vicinal faces on synthetic goethite observed by atomic force microscopy by Weidler (1996)
10.1016/0001-8686(80)80012-1 / Adv. Coll. Interface Sci. / A comparison of electrostatic models for the oxide/solution interface by Westall (1980)

Dates

Type	When
Created	23 years, 1 month ago (July 25, 2002, 2:15 p.m.)
Deposited	4 years, 3 months ago (May 9, 2021, 12:19 p.m.)
Indexed	2 months, 1 week ago (June 24, 2025, 3:47 a.m.)
Issued	27 years, 8 months ago (Jan. 1, 1998)
Published	27 years, 8 months ago (Jan. 1, 1998)
Published Print	27 years, 8 months ago (Jan. 1, 1998)

Funders 0

None

BibTeX

@article{Felmy_1998, title={Molecular Statics Calculations of Proton Binding to Goethite Surfaces: Thermodynamic Modeling of the Surface Charging and Protonation of Goethite in Aqueous Solution}, volume={62}, ISSN={0016-7037}, url={http://dx.doi.org/10.1016/s0016-7037(97)00325-6}, DOI={10.1016/s0016-7037(97)00325-6}, number={1}, journal={Geochimica et Cosmochimica Acta}, publisher={Elsevier BV}, author={Felmy, Andrew R and Rustad, James R}, year={1998}, month=jan, pages={25–31} }

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