RWFF model of water

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The RWFF (Reactive Water Force Field) water model [1]. This force field allows, in combination with classical molecular dynamics, the calculation of macroscopic physical properties and, in particular, the conductivity. A classical approach is favourable in simulations, because the conductivity is a cooperative effect involving all of the charged particles in a given system. Therefore the simulations have to include a large number of atoms and have to be repeated sufficiently in order to obtain significant statistics. The ability of RWFF to properly describe the proton transfer between hydronium ions (H3O+) and the water molecule, as well as other properties of water has been shown by simulations on a Nafion membrane [2]. The kinetics of the proton transfer is found to be of the second order, and the elevated conductivity in membranes is well reproduced.


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