TIP4PQ/2005 model of water: Difference between revisions

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| 0.9572 || 104.52 ||  3.1589 || 93.2 || 0 || 0.5764 || -2q(H) || 0.1546
| 0.9572 || 104.52 ||  3.1589 || 93.2 || 0 || 0.5764 || -2q(H) || 0.1546
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==Phase diagram==
The [[Phase diagrams | phase diagram]] of the TIP4PQ/2005 model  in the [[Phase diagrams: Pressure-temperature plane |pressure-temperature plane]] (adapted from Fig. 3 of <ref>[http://dx.doi.org/10.1039/C2CP40962C Carl McBride,  Eva G. Noya,  Juan L. Aragones, Maria M. Conde and Carlos Vega "The phase diagram of water from quantum simulations", Physical Chemistry Chemical Physics  '''14''' pp. 10140-10146 (2012)]</ref>)
:[[Image:TIP4PQ_2005_phase_diagram.png|500px]]
==Density maximum==
==Density maximum==
The TIP4PQ/2005 model has a [[Liquid phase density maximum | density maximum in the liquid phase]] at 280K <ref>[http://dx.doi.org/10.1063/1.3239471 E. G. Noya, C. Vega, L. M. Sesé, and R. Ramírez "Quantum effects on the maximum in density of water as described by the TIP4PQ/2005 model", Journal of Chemical Physics '''131''' 124518 (2009)]</ref>.
The TIP4PQ/2005 model has a [[Liquid phase density maximum | density maximum in the liquid phase]] at 280K <ref>[http://dx.doi.org/10.1063/1.3239471 E. G. Noya, C. Vega, L. M. Sesé, and R. Ramírez "Quantum effects on the maximum in density of water as described by the TIP4PQ/2005 model", Journal of Chemical Physics '''131''' 124518 (2009)]</ref>.

Latest revision as of 10:24, 4 July 2012

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.

Parameters[edit]


(Å) HOH , deg (Å) (K) q(O) (e) q(H) (e) q(M) (e) (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])

Density maximum[edit]

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

References[edit]

Related reading

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