RWFF model of water
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, of the conductivity. The 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 and 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.
References
- ↑ 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 & 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 , 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)