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  • Title: Benchmarking polarizable molecular dynamics simulations of aqueous sodium hydroxide by diffraction measurements.
    Author: Vácha R, Megyes T, Bakó I, Pusztai L, Jungwirth P.
    Journal: J Phys Chem A; 2009 Apr 23; 113(16):4022-7. PubMed ID: 19209921.
    Abstract:
    Results from molecular dynamics simulations of aqueous hydroxide of varying concentrations have been compared with experimental structural data. First, the polarizable POL3 model was verified against neutron scattering using a reverse Monte Carlo fitting procedure. It was found to be competitive with other simple water models and well suited for combining with hydroxide ions. Second, a set of four polarizable models of OH- were developed by fitting against accurate ab initio calculations for small hydroxide-water clusters. All of these models were found to provide similar results that robustly agree with structural data from X-ray scattering. The present force field thus represents a significant improvement over previously tested nonpolarizable potentials. Although it cannot in principle capture proton hopping and can only approximately describe the charge delocalization within the immediate solvent shell around OH-, it provides structural data that are almost entirely consistent with data obtained from scattering experiments.
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