MW model of water: Difference between revisions
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The '''mW''' model <ref>[http://dx.doi.org/10.1021/jp805227c Valeria Molinero and Emily B. Moore "Water Modeled As an Intermediate Element between Carbon and Silicon", Journal of Physical Chemistry B '''113''' pp. 4008-4016 (2009)]</ref> of [[water]] is an atom with tetrahedrality intermediate between [[carbon]] and [[silicon]]. mW mimics the hydrogen-bonded structure of water through the introduction of a nonbond angular dependent term that encourages tetrahedral configurations. The model is given by: | The '''mW''' model <ref>[http://dx.doi.org/10.1021/jp805227c Valeria Molinero and Emily B. Moore "Water Modeled As an Intermediate Element between Carbon and Silicon", Journal of Physical Chemistry B '''113''' pp. 4008-4016 (2009)]</ref> of [[water]] is an atom with tetrahedrality intermediate between [[carbon]] and [[silicon]]. mW mimics the hydrogen-bonded structure of water through the introduction of a nonbond angular dependent term that encourages tetrahedral configurations. The model is given by: | ||
Latest revision as of 15:23, 16 October 2017
The mW model [1] of water is an atom with tetrahedrality intermediate between carbon and silicon. mW mimics the hydrogen-bonded structure of water through the introduction of a nonbond angular dependent term that encourages tetrahedral configurations. The model 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 E = \sum_i \sum_{j>i} \Phi_{ij}(r_{ij}) + \sum_i \sum_{j\neq i} \sum_{k>j} \Phi_{ijk}(r_{ij}, r_{ik}, \theta_{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 \Phi_{ij}(r_{ij}) = A \epsilon \left[ B \left(\frac{\sigma}{r} \right)^{p}- \left( \frac{\sigma}{r}\right)^q \right] \exp \left( \frac{\sigma}{r- a\sigma} \right)}
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 \Phi_{ijk}(r_{ij}, s_{ik}, \theta_{ijk}) = \lambda \epsilon \left[ \cos \theta - \cos \theta_0 \right]^2 \exp \left( \frac{\gamma \sigma}{r- a\sigma} \right) \exp \left( \frac{\gamma\sigma}{s- a\sigma} \right)}
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 A = 7.049556277} , 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 B = 0.6022245584} , 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 p = 4} , 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 q = 0} , 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 \gamma = 1.2}
References[edit]
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