E3B water model
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The E3B (effective three-body) model[1][2] of water.
Parameters
The E3B potential is given by
- 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 \left. U \right.= \sum_i \sum_{j>i} E_{ij} + \sum_i \sum_{j>i}\sum_{k>j} \Delta E_{ijk} }
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
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 \Delta E_{ijk} =\Delta E_{ijk}^A + \Delta E_{ijk}^B + \Delta E_{ijk}^C }
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_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, Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\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.
References
- ↑ 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)
- ↑ 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)