RWFF model of water: Difference between revisions
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'''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>. | '''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 favorable 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 was investigated and found to be of the second order, and the elevated conductivity in membranes was well reproduced. | |||
==References== | ==References== | ||
<references/> | <references/> | ||
Revision as of 10:05, 17 October 2011
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RWFF (reactive water force field) water model [1].
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 favorable 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 was investigated and found to be of the second order, and the elevated conductivity in membranes was well reproduced.
References
- Related reading