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TIP4PQ/2005 model of water

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The TIP4PQ/2005 model [1] is a re-parameterisation of the TIP4P/2005 potential for quantum path integral simulations of water, in particular for the ice phases. The difference between the TIP4P/2005 and the TIP4PQ/2005 models is the dipole moment, which increases from 2.305D to 2.38D thanks to the difference in the charges: TIP4P/2005 q(H) (e) is 0.5564 whereas for the TIP4PQ/2005 model this becomes 0.5764e.


Four site water model.png

r_{\mathrm {OH}} (Å) \angleHOH , deg \sigma (Å) \epsilon/k (K) q(O) (e) q(H) (e) q(M) (e) r_{\mathrm {OM}} (Å)
0.9572 104.52 3.1589 93.2 0 0.5764 -2q(H) 0.1546

Phase diagram[edit]

The phase diagram of the TIP4PQ/2005 model in the pressure-temperature plane (adapted from Fig. 3 of [2])

TIP4PQ 2005 phase diagram.png

Density maximum[edit]

The TIP4PQ/2005 model has a density maximum in the liquid phase at 280K [3].


Related reading

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