Molecular dynamics simulation of iron(III) and its hydrolysis products in aqueous solution

Journal Article · Sun Jan 01 04:00:00 EST 1995 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.469419· OSTI ID:6736891

Rustad, J R; Hay, B P ^[1]; Halley, J W ^[2]

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1. Pacific Northwest Laboratory, MSIN K6-82, Richland, Washington 99352 (United States)
2. School of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

A simple potential model is described which allows molecular dynamics simulations to be performed for ferric iron ions in dissociating aqueous solutions. The model was parametrized by fitting the polarizable dissociating water model of Halley [ital et] [ital al]. [J. Chem. Phys. [bold 98], 4110 (1993)] to a single water molecule--ferric iron ion potential energy surface taken from the work of Curtiss [ital et] [ital al]. [J. Chem. Phys. [bold 86], 2319 (1987)]. The model gives very good results for the structure of the solvated hexaaqua iron(III) complex; the proper coordination number of 6 was obtained when the Fe--O interaction was fit directly to the [ital ab] [ital initio] calculations without further modification. The model produces adequate results for the first hydrolysis constant, but breaks down for the second hydrolysis constant, which is overestimated by 18 kcal/mol.

• DOE Contract Number: AC06-76RL01830
• OSTI ID: 6736891
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 102:1; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AQUEOUS SOLUTIONS
CHARGED PARTICLES
CHEMICAL REACTIONS
COMPLEXES
DECOMPOSITION
DISPERSIONS
DYNAMICS
ELEMENTS
ENERGY
HYDROGEN COMPOUNDS
HYDROLYSIS
IONS
IRON
IRON COMPLEXES
IRON IONS
LYSIS
MECHANICS
METALS
MIXTURES
MOLECULES
OXYGEN COMPOUNDS
PARAMETRIC ANALYSIS
POTENTIAL ENERGY
SIMULATION
SOLUTIONS
SOLVATION
SOLVOLYSIS
STRUCTURE FACTORS
TRANSITION ELEMENT COMPLEXES
TRANSITION ELEMENTS
WATER
YIELDS