A new reactive potential for the molecular dynamics simulation of liquid water

Abstract In this Letter, ‘recursive fitting’ is applied to obtain a new parameterization of the central force field for water. As target experimental data to be reproduced, we use experimental radial distribution functions determined by neutron scattering, which provide accurate information about the internal structure of water. We show firstly, that the obtained force field reproduces correctly the geometry of water molecules and the coordination shell. Afterwards the new force field is applied to simulate some physical properties of water (diffusion coefficient and density). Finally we sketch briefly the ability of this force field, to allow for the proton transfer between a hydronium ion and a water molecule in a hydrated Nafion membrane.

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