RWFF model of water: Difference between revisions
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The '''RWFF''' ('''R'''eactive '''W'''ater '''F'''orce '''F'''ield) [[water]] model <ref>[http://dx.doi.org/10.1016/j.cplett.2007.09.063 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)]</ref>. This [[Force fields |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 [[Computer simulation techniques |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 (H<sub>3</sub>O<sup>+</sup>) and the water molecule, as well as other [[Physical properties of water |properties of water]] has been shown by simulations on a Nafion membrane <ref>[http://dx.doi.org/10.1007/s00894-007-0265-9 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)]</ref>. The kinetics of the proton transfer is found to be of the second order, and the elevated conductivity in membranes is well reproduced. | |||
'''RWFF''' ( | |||
==References== | ==References== | ||
<references/> | <references/> | ||
;Related reading | ;Related reading | ||
*[http://dx.doi.org/10.1016/j.jpowsour.2009.10.019 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)] | |||
*[http://dx.doi.org/10.1063/1.3593200 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)] | *[http://dx.doi.org/10.1063/1.3593200 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)] | ||
[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] | ||
Latest revision as of 11:29, 17 October 2011
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.
References[edit]
- ↑ 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)