RWFF model of water
The RWFF (Reactive Water Force Field) water model . 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 . The kinetics of the proton transfer is found to be of the second order, and the elevated conductivity in membranes is well reproduced.
- Detlef W.M. Hofmann, Liudmila Kuleshova and Bruno D’Aguanno "A new reactive potential for the molecular dynamics simulation of liquid water", Chemical Physics Letters 448 pp. 138-143 (2007)
- Detlef W. M. Hofmann, Liudmila Kuleshova and Bruno D’Aguanno "Molecular dynamics simulation of hydrated Nafion with a reactive force field for water", Journal of Molecular Modeling 14 pp. 225-235 (2008)
- Related reading
- D.W.M. Hofmann, L.N. Kuleshova and B. D’Aguanno "Theoretical simulations of proton conductivity: Basic principles for improving the proton conductor", Journal of Power Sources 195 pp. 7743-7750 (2010)
- M. Cogoni, B. D'Aguanno, L. N. Kuleshova, and D. W. M. Hofmann "A powerful computational crystallography method to study ice polymorphism", Journal of Chemical Physics 134 204506 (2011)