TIP4PQ/2005 model of water - Revision history

Carl McBride: /* Phase diagram */ Added volume and page numbers

2012-07-04T09:24:17Z

Phase diagram: Added volume and page numbers

← Older revision		Revision as of 11:24, 4 July 2012
Line 15:		Line 15:
	\|}		\|}
	==Phase diagram==		==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 ~~Accepted Manuscript~~ (2012)]</ref>)		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]]		:[[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>.

Carl McBride: Added the phase diagram

2012-05-24T10:23:09Z

Added the phase diagram

← Older revision		Revision as of 12:23, 24 May 2012
Line 14:		Line 14:
	\| 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 Accepted Manuscript (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>.

Nice and Tidy: TIP4PQ/2005 moved to TIP4PQ/2005 model of water

2010-02-23T14:50:20Z

TIP4PQ/2005 moved to TIP4PQ/2005 model of water

← Older revision	Revision as of 16:50, 23 February 2010
(No difference)

Carl McBride: /* References */ Added two recent publications

2010-02-04T11:11:25Z

References: Added two recent publications

← Older revision		Revision as of 13:11, 4 February 2010
Line 19:		Line 19:
	==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}}

Nice and Tidy: /* Density maximum */ Added an internal link.

2009-10-06T14:25:07Z

Density maximum: Added an internal link.

← Older revision		Revision as of 16:25, 6 October 2009
Line 15:		Line 15:
	\|}		\|}
	==Density maximum==		==Density maximum==
	The TIP4PQ/2005 model has a 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>.

	==References==		==References==
	<references/>		<references/>

Carl McBride: Started a density maximum section.

2009-10-01T09:25:04Z

Started a density maximum section.

← Older revision		Revision as of 11:25, 1 October 2009
Line 14:		Line 14:
	\| 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
	\|}		\|}
			==Density maximum==
			The TIP4PQ/2005 model has a 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/>

Nice and Tidy: Updated reference link with a DOI.

2009-07-15T09:06:14Z

Updated reference link with a DOI.

← Older revision		Revision as of 11:06, 15 July 2009
Line 1:		Line 1:
	The '''TIP4PQ/2005''' model		The '''TIP4PQ/2005''' model
	<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>		<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>
	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		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

Nice and Tidy: Added an internal link.

2009-06-23T10:39:27Z

Added an internal link.

← Older revision		Revision as of 12:39, 23 June 2009
Line 2:		Line 2:
	<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>		<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		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.		charges: TIP4P/2005 q(H) (e) is 0.5564 whereas for the TIP4PQ/2005 model this becomes 0.5764e.
	==Parameters==		==Parameters==

Carl McBride: Comment on difference with TIP4P/2005 model.

2009-06-23T10:36:46Z

Comment on difference with TIP4P/2005 model.

← Older revision		Revision as of 12:36, 23 June 2009
Line 2:		Line 2:
	<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>		<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]].
	TIP4P/2005 is ~~a rigid planar model~~, ~~having a similar geometry~~ to the ~~[[BF \|Bernal and~~ ~~Fowler~~ model]].		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==		==Parameters==
	[[Image:Four_site_water_model.png‎\|center\|400px]]		[[Image:Four_site_water_model.png‎\|center\|400px]]

Carl McBride: New page: The '''TIP4PQ/2005''' model [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 ...

2009-06-23T09:44:02Z

New page: The '''TIP4PQ/2005''' model <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 ...

New page

The '''TIP4PQ/2005''' model
<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]].
TIP4P/2005 is a rigid planar model, having a similar geometry to the [[BF |Bernal and Fowler model]].
==Parameters==
[[Image:Four_site_water_model.png‎|center|400px]]

{| style="width:65%; height:100px" border="1"
|-
| <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å)
|-
| 0.9572 || 104.52 || 3.1589 || 93.2 || 0 || 0.5764 || -2q(H) || 0.1546
|}

==References==
<references/>

[[Category: Water]]
[[Category: Models]]
{{numeric}}