mW model of water

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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:


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

 \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

\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

A = 7.049556277, B = 0.6022245584, p = 4, q = 0, and \gamma = 1.2

References[edit]

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