| Latest revision |
Your text |
| Line 1: |
Line 1: |
| The '''TIP4PQ/2005''' model | | The '''TIP4PQ/2005''' model |
| <ref>[http://dx.doi.org/10.1063/1.3175694 Carl McBride, Carlos Vega, Eva G. Noya, Rafael Ramirez, Luis M. Sese "Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005", Journal of Chemical Physics '''131''' 024506 (2009)]</ref> | | <ref>[http://arxiv.org/abs/0906.3967 Carl McBride, Carlos Vega, Eva G. Noya, Rafael Ramirez, Luis M. Sese "Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005", Journal of Chemical Physics (accepted for publication) (arXiv:0906.3967v1)]</ref> |
| is a re-parameterisation of the [[TIP4P/2005]] potential for [[Path integral formulation |quantum path integral simulations]] of [[water]], in particular for the [[ice phases]]. | | is a re-parameterisation of the [[TIP4P/2005]] potential for [[Path integral formulation |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
| | TIP4P/2005 is a rigid planar model, having a similar geometry to the [[BF |Bernal and Fowler model]]. |
| charges: TIP4P/2005 q(H) (e) is 0.5564 whereas for the TIP4PQ/2005 model this becomes 0.5764e.
| |
| ==Parameters== | | ==Parameters== |
| [[Image:Four_site_water_model.png|center|400px]] | | [[Image:Four_site_water_model.png|center|400px]] |
| Line 14: |
Line 13: |
| | 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 |
| |} | | |} |
| ==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==
| |
| 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>.
| |
|
| |
|
| ==References== | | ==References== |
| <references/> | | <references/> |
| '''Related reading'''
| | |
| *[http://dx.doi.org/10.1063/1.3298879 C. Vega, M. M. Conde, C. McBride, J. L. F. Abascal, E. G. Noya, R. Ramirez, and L. M. Sesé "Heat capacity of water: A signature of nuclear quantum effects", Journal of Chemical Physics '''132''' 046101 (2010)]
| |
| *[http://dx.doi.org/10.1021/jp910770y Briesta S. González, Eva G. Noya, Carlos Vega and Luis M. Sesé "Nuclear Quantum Effects in Water Clusters: The Role of the Molecular Flexibility", Journal of Physical Chemistry B (Article ASAP) (2010)]
| |
|
| |
|
| [[Category: Water]] | | [[Category: Water]] |
| [[Category: Models]] | | [[Category: Models]] |
| {{numeric}} | | {{numeric}} |