Q-TIP4P/F model of water - Revision history

Carl McBride: lower case first letter in title

2017-10-16T14:49:42Z

lower case first letter in title

← Older revision		Revision as of 16:49, 16 October 2017
Line 1:		Line 1:
			{{Lowercase title}}
	The '''q-TIP4P/F''' model		The '''q-TIP4P/F''' model
	<ref>[http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics of a flexible water model", Journal of Chemical Physics '''131''' 024501 (2009)]</ref>		<ref>[http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics of a flexible water model", Journal of Chemical Physics '''131''' 024501 (2009)]</ref>

Carl McBride: Added a recent publication

2011-11-02T16:52:52Z

Added a recent publication

← Older revision		Revision as of 18:52, 2 November 2011
Line 1:		Line 1:
	~~{{stub-water}}~~
	The '''q-TIP4P/F''' model		The '''q-TIP4P/F''' model
	<ref>[http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics of a flexible water model", Journal of Chemical Physics '''131''' 024501 (2009)]</ref>		<ref>[http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics of a flexible water model", Journal of Chemical Physics '''131''' 024501 (2009)]</ref>
	is a flexible version of the [[TIP4P/2005]] model of [[water]] designed for use in [[Path integral formulation \| path integral]] simulations. The melting point was found to be <math>251 \pm 1.5~K </math> at 1 bar via [[Computation of phase equilibria#Direct simulation of the two phase system \| direct coexistence]] calculations.		is a flexible version of the [[TIP4P/2005]] model of [[water]] designed for use in [[Path integral formulation \| path integral]] simulations.
			==Melting point==
			The melting point was found to be <math>251 \pm 1.5~K </math> at 1 bar via [[Computation of phase equilibria#Direct simulation of the two phase system \| direct coexistence]] calculations, and at 257K from calculations of the [[Gibbs energy function]] <ref>[http://dx.doi.org/10.1039/C1CP21520E Scott Habershon and David E. Manolopoulos "Free energy calculations for a flexible water model", Phys. Chem. Chem. Phys. '''13''' pp. 19714-19727 (2011)]</ref>.
	==Isotope effects==		==Isotope effects==
	Melting point (extract from the [[Ice Ih]] page)		Melting point (extract from the [[Ice Ih]] page)

Carl McBride: Added a recent publication

2011-03-08T13:33:09Z

Added a recent publication

← Older revision		Revision as of 15:33, 8 March 2011
Line 23:		Line 23:
	\|}		\|}
	It is worth pointing out that the calculations presented in the work of Ramírez and Herrero <ref name="Ramirez1"> </ref> used the melting point of the [[Q-TIP4P/F model of water \| q-TIP4P/F model]] as its "reference state". It is perhaps more fruitful to examine the relative changes upon isotopic substitution: <math>\Delta T_m (D_2O - H_2 0) = 6.5 K</math> (experimental value: 3.68 K) and <math>\Delta T_m (T_2O - H_2 0) = 8.2 K</math> (experimental value: 4.49 K).		It is worth pointing out that the calculations presented in the work of Ramírez and Herrero <ref name="Ramirez1"> </ref> used the melting point of the [[Q-TIP4P/F model of water \| q-TIP4P/F model]] as its "reference state". It is perhaps more fruitful to examine the relative changes upon isotopic substitution: <math>\Delta T_m (D_2O - H_2 0) = 6.5 K</math> (experimental value: 3.68 K) and <math>\Delta T_m (T_2O - H_2 0) = 8.2 K</math> (experimental value: 4.49 K).
			====Ice Ih====
			Isotope effects have also been studied for [[ice Ih]] <ref>[http://dx.doi.org/10.1063/1.3559466 Carlos P. Herrero and Rafael Ramírez "Isotope effects in ice Ih: A path-integral simulation", Journal of Chemical Physics '''134''' 094510 (2011)]</ref>.
	==References==		==References==
	<references/>		<references/>
	[[category: models]]		[[category: models]]
	[[category: water]]		[[category: water]]

Carl McBride: /* Isotope effects */ Copied note fron ice Ih page

2010-10-15T09:49:19Z

Isotope effects: Copied note fron ice Ih page

← Older revision		Revision as of 11:49, 15 October 2010
Line 22:		Line 22:
	\| <math>277.64 K</math> \|\| 0.6629 kPa \|\| <FONT COLOR="#9400D3">experimental value</FONT> \|\| <ref>[http://dx.doi.org/10.1063/1.1565352 H. W. Xiang "Vapor Pressure and Critical Point of Tritium Oxide", Journal of Physical and Chemical Reference Data '''32''' pp. 1707.1711 (2003)]</ref>		\| <math>277.64 K</math> \|\| 0.6629 kPa \|\| <FONT COLOR="#9400D3">experimental value</FONT> \|\| <ref>[http://dx.doi.org/10.1063/1.1565352 H. W. Xiang "Vapor Pressure and Critical Point of Tritium Oxide", Journal of Physical and Chemical Reference Data '''32''' pp. 1707.1711 (2003)]</ref>
	\|}		\|}
			It is worth pointing out that the calculations presented in the work of Ramírez and Herrero <ref name="Ramirez1"> </ref> used the melting point of the [[Q-TIP4P/F model of water \| q-TIP4P/F model]] as its "reference state". It is perhaps more fruitful to examine the relative changes upon isotopic substitution: <math>\Delta T_m (D_2O - H_2 0) = 6.5 K</math> (experimental value: 3.68 K) and <math>\Delta T_m (T_2O - H_2 0) = 8.2 K</math> (experimental value: 4.49 K).

	==References==		==References==

Carl McBride: Added melting points

2010-10-14T15:16:08Z

Added melting points

← Older revision		Revision as of 17:16, 14 October 2010
Line 2:		Line 2:
	The '''q-TIP4P/F''' model		The '''q-TIP4P/F''' model
	<ref>[http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics of a flexible water model", Journal of Chemical Physics '''131''' 024501 (2009)]</ref>		<ref>[http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics of a flexible water model", Journal of Chemical Physics '''131''' 024501 (2009)]</ref>
	is a flexible version of the [[TIP4P/2005]] model of [[water]] designed for use in [[Path integral formulation \| path integral]] simulations.		is a flexible version of the [[TIP4P/2005]] model of [[water]] designed for use in [[Path integral formulation \| path integral]] simulations. The melting point was found to be <math>251 \pm 1.5~K </math> at 1 bar via [[Computation of phase equilibria#Direct simulation of the two phase system \| direct coexistence]] calculations.
	==Isotope effects==		==Isotope effects==
	<ref>[http://dx.doi.org/10.1063/1.3503764 R. Ramírez and C. P. Herrero "Quantum path integral simulation of isotope effects in the melting temperature of ice Ih", Journal of Chemical Physics 133, 144511 (2010)]</ref>		Melting point (extract from the [[Ice Ih]] page)
			:{\| border="1"
			\|-
			\| <math>T_m</math> (D<sub>2</sub>0) \|\| Pressure \|\| [[Water models\|Water model]]/technique \|\| Reference
			\|-
			\|<math>257.5(5)~K</math> \|\| 1 bar \|\| [[Q-TIP4P/F model of water \| q-TIP4P/F ]] \|\| <ref name="Ramirez1"> [http://dx.doi.org/10.1063/1.3503764 R. Ramírez and C. P. Herrero "Quantum path integral simulation of isotope effects in the melting temperature of ice Ih", Journal of Chemical Physics 133, 144511 (2010)]</ref>
			\|-
			\| <math>276.83 \pm 0.02 K</math> \|\| 1 bar \|\| <FONT COLOR="#9400D3">experimental value</FONT> \|\| <ref>[http://dx.doi.org/10.1016/j.jct.2005.09.005 N.N. Smirnova, T.A. Bykova, K. Van Durme and B. Van Mele "Thermodynamic properties of deuterium oxide in the temperature range from 6 to 350 K", The Journal of Chemical Thermodynamics '''38''' pp. 879-883 (2006)]</ref>
			\|}

			:{\| border="1"
			\|-
			\| <math>T_m</math> (T<sub>2</sub>0) \|\| Pressure \|\| [[Water models\|Water model]]/technique \|\| Reference
			\|-
			\|<math>259.2(5)~K</math> \|\| 1 bar \|\| [[Q-TIP4P/F model of water \| q-TIP4P/F ]] \|\| <ref name="Ramirez1"> </ref>
			\|-
			\| <math>277.64 K</math> \|\| 0.6629 kPa \|\| <FONT COLOR="#9400D3">experimental value</FONT> \|\| <ref>[http://dx.doi.org/10.1063/1.1565352 H. W. Xiang "Vapor Pressure and Critical Point of Tritium Oxide", Journal of Physical and Chemical Reference Data '''32''' pp. 1707.1711 (2003)]</ref>
			\|}

	==References==		==References==
	<references/>		<references/>
	[[category: models]]		[[category: models]]
	[[category: water]]		[[category: water]]

Carl McBride: Started section on isotopes of the model

2010-10-14T13:22:25Z

Started section on isotopes of the model

← Older revision		Revision as of 15:22, 14 October 2010
Line 3:		Line 3:
	<ref>[http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics of a flexible water model", Journal of Chemical Physics '''131''' 024501 (2009)]</ref>		<ref>[http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics of a flexible water model", Journal of Chemical Physics '''131''' 024501 (2009)]</ref>
	is a flexible version of the [[TIP4P/2005]] model of [[water]] designed for use in [[Path integral formulation \| path integral]] simulations.		is a flexible version of the [[TIP4P/2005]] model of [[water]] designed for use in [[Path integral formulation \| path integral]] simulations.
			==Isotope effects==
			<ref>[http://dx.doi.org/10.1063/1.3503764 R. Ramírez and C. P. Herrero "Quantum path integral simulation of isotope effects in the melting temperature of ice Ih", Journal of Chemical Physics 133, 144511 (2010)]</ref>
	==References==		==References==
	<references/>		<references/>
	[[category: models]]		[[category: models]]
	[[category: water]]		[[category: water]]

Nice and Tidy: Q-TIP4P/F moved to Q-TIP4P/F model of water

2010-02-23T14:41:15Z

Q-TIP4P/F moved to Q-TIP4P/F model of water

← Older revision	Revision as of 16:41, 23 February 2010
(No difference)

Nice and Tidy: Trivial tidy.

2009-07-09T09:14:46Z

Trivial tidy.

← Older revision		Revision as of 11:14, 9 July 2009
Line 1:		Line 1:
	{{stub-water}}		{{stub-water}}
	The '''q-TIP4P/F''' model		The '''q-TIP4P/F''' model
	<ref>[http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics of a flexible water model", Journal of Chemical Physics 131, 024501 (2009)]</ref>		<ref>[http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics of a flexible water model", Journal of Chemical Physics '''131''' 024501 (2009)]</ref>
	is a flexible version of the [[TIP4P/2005]] model of [[water]] designed for use in [[Path integral formulation \| path integral]] simulations..		is a flexible version of the [[TIP4P/2005]] model of [[water]] designed for use in [[Path integral formulation \| path integral]] simulations.
	==References==		==References==
	<references/>		<references/>
	[[category: models]]		[[category: models]]
	[[category: water]]		[[category: water]]

Carl McBride: New page: {{stub-water}} The '''q-TIP4P/F''' model [http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics...

2009-07-09T09:07:51Z

New page: {{stub-water}} The '''q-TIP4P/F''' model <ref>[http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics...

New page

{{stub-water}}
The '''q-TIP4P/F''' model
<ref>[http://dx.doi.org/10.1063/1.3167790 Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics of a flexible water model", Journal of Chemical Physics 131, 024501 (2009)]</ref>
is a flexible version of the [[TIP4P/2005]] model of [[water]] designed for use in [[Path integral formulation | path integral]] simulations..
==References==
<references/>
[[category: models]]
[[category: water]]