E3B water model: Difference between revisions
Carl McBride (talk | contribs) (Added the model) |
(Corrected citations for E3B2 and E3B3 sections.) |
||
| (2 intermediate revisions by one other user not shown) | |||
| Line 1: | Line 1: | ||
The '''E3B''' (explicit [[Many-body interactions |three-body]]) model<ref>[http://dx.doi.org/10.1021/jp8009468 R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B '''112''' pp. 8311-8318 (2008)]</ref><ref name="E3B2">[http://dx.doi.org/10.1063/1.3587053 C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics '''134''' 184501 (2011)]</ref> of [[water]]. | |||
The '''E3B''' ( | |||
==Parameters== | ==Parameters== | ||
The E3B potential is given by | The E3B potential is given by | ||
| Line 10: | Line 9: | ||
:<math>E_{ij} = E_{ij}^{\mathrm{TIP4P}} + E_2 e^{-k_2r_{ij}} </math> | :<math>E_{ij} = E_{ij}^{\mathrm{TIP4P}} + E_2 e^{-k_2r_{ij}} </math> | ||
where <math>E_{ij}^{\mathrm{TIP4P}}</math> represents the [[TIP4P model of water]] | where <math>E_{ij}^{\mathrm{TIP4P}}</math> represents the [[TIP4P model of water]], | ||
<math>E_2 = 2.349\times10^6</math> kJ/mol, <math>k_2 = 4.872</math> Å<sup>-1</sup>, | |||
and | and | ||
:<math>\Delta E_{ijk} =\Delta E_{ijk}^A + \Delta E_{ijk}^B + \Delta E_{ijk}^C </math> | :<math>\Delta E_{ijk} =\Delta E_{ijk}^A + \Delta E_{ijk}^B + \Delta E_{ijk}^C </math> | ||
where | where <math>E^A = 1745.7</math> kJ/mol, <math>E^B = -4565.0</math> kJ/mol, and <math>E^C = 7606.8</math> kJ/mol. | ||
==E3B2== | |||
<ref name="E3B2" /> | |||
==E3B3== | |||
<ref>[http://dx.doi.org/10.1021/acs.jctc.5b00117 Craig J. Tainter, Liang Shi, and James L. Skinner "Reparametrized E3B (Explicit Three-Body) Water Model Using the TIP4P/2005 Model as a Reference", Journal of Chemical Theory and Computation '''11''' pp. 2268-2277 (2015)]</ref> | |||
<ref>[http://dx.doi.org/10.1063/1.4952991 Yicun Ni and J. L. Skinner "Evidence for a liquid-liquid critical point in supercooled water within the E3B3 model and a possible interpretation of the kink in the homogeneous nucleation line", Journal of Chemical Physics '''144''' 214501 (2016)]</ref> | |||
==References== | ==References== | ||
<references/> | <references/> | ||
[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] | ||
Latest revision as of 10:03, 3 March 2025
The E3B (explicit three-body) model[1][2] of water.
Parameters[edit]
The E3B potential is given by
where
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E_{ij} = E_{ij}^{\mathrm{TIP4P}} + E_2 e^{-k_2r_{ij}} }
where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E_{ij}^{\mathrm{TIP4P}}} represents the TIP4P model of water, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E_2 = 2.349\times10^6} kJ/mol, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle k_2 = 4.872} Å-1, and
where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E^A = 1745.7} kJ/mol, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E^B = -4565.0} kJ/mol, and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E^C = 7606.8} kJ/mol.
E3B2[edit]
E3B3[edit]
References[edit]
- ↑ R. Kumar and J. L. Skinner "Water Simulation Model with Explicit Three-Molecule Interactions", The Journal of Physical Chemistry B 112 pp. 8311-8318 (2008)
- ↑ 2.0 2.1 C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner "Robust three-body water simulation model", Journal of Chemical Physics 134 184501 (2011)
- ↑ Craig J. Tainter, Liang Shi, and James L. Skinner "Reparametrized E3B (Explicit Three-Body) Water Model Using the TIP4P/2005 Model as a Reference", Journal of Chemical Theory and Computation 11 pp. 2268-2277 (2015)
- ↑ Yicun Ni and J. L. Skinner "Evidence for a liquid-liquid critical point in supercooled water within the E3B3 model and a possible interpretation of the kink in the homogeneous nucleation line", Journal of Chemical Physics 144 214501 (2016)