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Type: Artigo de periódico
Title: A Lennard-Jones plus Coulomb potential for Al3+ ions in aqueous solutions
Author: Faro, TMC
Thim, GP
Skaf, MS
Abstract: We developed a simple pair-additive Lennard-Jones plus Coulomb potential for molecular simulations of the trivalent cation Al3+ in water which accounts reasonably well for the behavior of aluminum aqueous solutions. The model predicts an octahedral first hydration shell containing 6 water molecules and a trigonal second shell with 12 molecules on average, in good agreement with the available experimentally determined structure. The peak positions of the cation-oxygen radial distribution function are only slightly compressed compared to the x-ray structure, the hydration enthalpy is 10% too low, and the cation self-diffusion coefficient and the single-particle second rank reorientational time are in excellent agreement with inelastic neutron scattering and NMR spectroscopy data, respectively. The model also captures the essential vibrational features of the hydrated [Al(H2O)(6)](3+) complex. It predicts the main O-Al-O bending mode frequency to within similar to 5%, but significantly overestimates the frequency of the totally symmetric Al-O stretching mode. Overall, the accuracy of the proposed model is as good as the best available classical potentials, if not better in some aspects, with a much simpler functional form, which makes it an attractive alternative for computer simulations of Al3+ in more complex aqueous and biomolecular systems.
Subject: aluminium
Lennard-Jones potential
liquid structure
molecular dynamics method
positive ions
potential energy functions
vibrational modes
Country: EUA
Editor: Amer Inst Physics
Rights: aberto
Identifier DOI: 10.1063/1.3364110
Date Issue: 2010
Appears in Collections:Unicamp - Artigos e Outros Documentos

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