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''' (reactive water force field) [[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>.
 
==Summary==
The special reactive force field for water (RWFF) has been developed in [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 of all charged particles in a given system. Therefore the simulations have to include a large number of atoms and have to be repeated sufficiently to obtain a significant statistics. The ability the RWFF describes properly the proton transfer between hydronium and 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.
 
 
 
==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/10.1016/j.jpowsour.2009.10.019 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 (2010) 7743–7750]
 
*[http://dx.doi.org/10.1007/s00894-007-0265-9 Detlef W. M. Hofmann & Liudmila Kuleshova & Bruno D’Aguanno "Molecular dynamics simulation of hydrated Nafion with a reactive force field for water" J Mol Model (2008) 14:225–235]
*[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 12:29, 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]

  1. ↑ 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)
  2. ↑ 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)
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