NERD force field - Revision history

Nice and Tidy at 13:00, 5 March 2010

2010-03-05T13:00:12Z

← Older revision		Revision as of 15:00, 5 March 2010
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	The '''NERD''' force field for [[Realistic models#Alkanes \|alkanes]] was developed by '''N'''ath, '''E'''scobedo, and '''d'''e Pablo (Ref. 1) (with the addition of the word '''R'''evised one arrives at NERD, see reference 15 within Ref. 1. The amusing nature of the name in English was far from lost on the authors). The NERD		The '''NERD''' force field for [[Realistic models#Alkanes \|alkanes]] was developed by '''N'''ath, '''E'''scobedo, and '''d'''e Pablo (Ref. 1) (with the addition of the word '''R'''evised one arrives at NERD, see reference 15 within Ref. 1. The amusing nature of the name in English was far from lost on the authors). The NERD
	parameters show a certain similitude to other alkane parameter sets, such as those of López Rodríguez and co-workers (Refs. 2-4) or those of Smit, Karaborni, and Siepmann (SKS) (Refs. 5-7),		parameters show a certain similitude to other alkane parameter sets, such as those of López Rodríguez and co-workers (Refs. 2-4) or those of Smit, Karaborni, and Siepmann (SKS) (Refs. 5-7).
			==Parameters==
	In the NERD model the non-bonded [[intermolecular pair potential]] is that of the [[Lennard-Jones model]] with the following parameters (Ref. 1 Table I):		In the NERD model the non-bonded [[intermolecular pair potential]] is that of the [[Lennard-Jones model]] with the following parameters (Ref. 1 Table I):
	:{\| border="1"		:{\| border="1"

Nice and Tidy: NERD moved to NERD force field

2010-03-05T12:59:38Z

NERD moved to NERD force field

← Older revision	Revision as of 14:59, 5 March 2010
(No difference)

Carl McBride: Added a reference and changed chronological order accordingly

2008-07-28T12:09:44Z

Added a reference and changed chronological order accordingly

← Older revision		Revision as of 14:09, 28 July 2008
Line 1:		Line 1:
	The '''NERD''' force field for [[Realistic models#Alkanes \|alkanes]] was developed by '''N'''ath, '''E'''scobedo, and '''d'''e Pablo (Ref. 1) (with the addition of the word '''R'''evised one arrives at NERD, see reference 15 within Ref. 1. The amusing nature of the name in English was far from lost on the authors). The NERD		The '''NERD''' force field for [[Realistic models#Alkanes \|alkanes]] was developed by '''N'''ath, '''E'''scobedo, and '''d'''e Pablo (Ref. 1) (with the addition of the word '''R'''evised one arrives at NERD, see reference 15 within Ref. 1. The amusing nature of the name in English was far from lost on the authors). The NERD
	parameters show a certain similitude to other alkane parameter sets, such as those of Smit, Karaborni, and Siepmann (SKS) (Refs. 2-4), ~~or those of Vega et al. Refs. 5 and 6.~~		parameters show a certain similitude to other alkane parameter sets, such as those of López Rodríguez and co-workers (Refs. 2-4) or those of Smit, Karaborni, and Siepmann (SKS) (Refs. 5-7),
	In the NERD model the non-bonded [[intermolecular pair potential]] is that of the [[Lennard-Jones model]] with the following parameters (Ref. 1 Table I):		In the NERD model the non-bonded [[intermolecular pair potential]] is that of the [[Lennard-Jones model]] with the following parameters (Ref. 1 Table I):
	:{\| border="1"		:{\| border="1"
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	==References==		==References==
	#[http://dx.doi.org/10.1063/1.476429 Shyamal K. Nath, Fernando A. Escobedo, and Juan J. de Pablo "On the simulation of vapor–liquid equilibria for alkanes", Journal of Chemical Physics '''108''' pp. 9905- (1998)]		#[http://dx.doi.org/10.1063/1.476429 Shyamal K. Nath, Fernando A. Escobedo, and Juan J. de Pablo "On the simulation of vapor–liquid equilibria for alkanes", Journal of Chemical Physics '''108''' pp. 9905- (1998)]
			#[http://dx.doi.org/10.1080/00268979100101471 Antonio López Rodríguez, Carlos Vega, Juan J. Freire and Santiago Lago "Potential parameters of methyl and methylene obtained from second virial coefficients of n-alkanes", Molecular Physics '''73''' pp. 691-701 (1991)]
			#[http://dx.doi.org/10.1063/1.472291 Carlos Vega and Antonio López Rodríguez "Second virial coefficients, critical temperatures, and the molecular shapes of long n-alkanes", Journal of Chemical Physics '''105''' pp. 4223- (1996)]
			#[http://dx.doi.org/10.1063/1.479283 A. Lopez Rodriguez, C. Vega and J. J. Freire "Determination of potential parameters for alkanes", Journal of Chemical Physics '''111''' pp. 438- (1999)]
	#[http://dx.doi.org/10.1063/1.469563 Berend Smit, Sami Karaborni, and J. Ilja Siepmann "Computer simulations of vapor–liquid phase equilibria of n-alkanes", Journal of Chemical Physics '''102''' pp. 2126- (1995)]		#[http://dx.doi.org/10.1063/1.469563 Berend Smit, Sami Karaborni, and J. Ilja Siepmann "Computer simulations of vapor–liquid phase equilibria of n-alkanes", Journal of Chemical Physics '''102''' pp. 2126- (1995)]
	##[http://dx.doi.org/10.1063/1.476536 Berend Smit, Sami Karaborni, and J. Ilja Siepmann "Erratum: "Computer simulations of vapor–liquid phase equilibria of n-alkanes"", Journal of Chemical Physics '''109''' p. 352 (1998)]		##[http://dx.doi.org/10.1063/1.476536 Berend Smit, Sami Karaborni, and J. Ilja Siepmann "Erratum: "Computer simulations of vapor–liquid phase equilibria of n-alkanes"", Journal of Chemical Physics '''109''' p. 352 (1998)]
	#[http://dx.doi.org/10.1021/ja00067a088 J. Ilja Siepmann, Sami Karaborni, and Berend Smit "Vapor-liquid equilibria of model alkanes", Journal of the American Chemical Society '''115''' pp. 6454-6455 (1993)]		#[http://dx.doi.org/10.1021/ja00067a088 J. Ilja Siepmann, Sami Karaborni, and Berend Smit "Vapor-liquid equilibria of model alkanes", Journal of the American Chemical Society '''115''' pp. 6454-6455 (1993)]
	#[http://dx.doi.org/10.1038/365330a0 J. IIja Siepmann, Sami Karaborni and Berend Smit "Simulating the critical behaviour of complex fluids", Nature '''365''' pp. 330-332 (1993)]		#[http://dx.doi.org/10.1038/365330a0 J. IIja Siepmann, Sami Karaborni and Berend Smit "Simulating the critical behaviour of complex fluids", Nature '''365''' pp. 330-332 (1993)]
	#[http://dx.doi.org/10.1063/1.472291 Carlos Vega and Antonio López Rodríguez "Second virial coefficients, critical temperatures, and the molecular shapes of long n-alkanes", Journal of Chemical Physics '''105''' pp. 4223- (1996)]
	~~#[http://dx.doi.org/10.1063/1.479283 A. Lopez Rodriguez, C. Vega and J. J. Freire "Determination of potential parameters for alkanes", Journal of Chemical Physics '''111''' pp. 438- (1999)]~~
	[[category:Force fields]]		[[category:Force fields]]

Carl McBride: Fixed internal link.

2008-07-28T12:01:58Z

Fixed internal link.

← Older revision		Revision as of 14:01, 28 July 2008
Line 1:		Line 1:
	The '''NERD''' force field for [[Realistic models#~~alkanes~~ \|alkanes]] was developed by '''N'''ath, '''E'''scobedo, and '''d'''e Pablo (Ref. 1) (with the addition of the word '''R'''evised one arrives at NERD, see reference 15 within Ref. 1. The amusing nature of the name in English was far from lost on the authors). The NERD		The '''NERD''' force field for [[Realistic models#Alkanes \|alkanes]] was developed by '''N'''ath, '''E'''scobedo, and '''d'''e Pablo (Ref. 1) (with the addition of the word '''R'''evised one arrives at NERD, see reference 15 within Ref. 1. The amusing nature of the name in English was far from lost on the authors). The NERD
	parameters show a certain similitude to other alkane parameter sets, such as those of Smit, Karaborni, and Siepmann (SKS) (Refs. 2-4), or those of Vega et al. Refs. 5 and 6.		parameters show a certain similitude to other alkane parameter sets, such as those of Smit, Karaborni, and Siepmann (SKS) (Refs. 2-4), or those of Vega et al. Refs. 5 and 6.
	In the NERD model the non-bonded [[intermolecular pair potential]] is that of the [[Lennard-Jones model]] with the following parameters (Ref. 1 Table I):		In the NERD model the non-bonded [[intermolecular pair potential]] is that of the [[Lennard-Jones model]] with the following parameters (Ref. 1 Table I):

Carl McBride: Removed stub template.

2008-07-28T11:02:44Z

Removed stub template.

← Older revision		Revision as of 13:02, 28 July 2008
Line 1:		Line 1:
	~~{{stub-general}}~~
	The '''NERD''' force field for [[Realistic models#alkanes \|alkanes]] was developed by '''N'''ath, '''E'''scobedo, and '''d'''e Pablo (Ref. 1) (with the addition of the word '''R'''evised one arrives at NERD, see reference 15 within Ref. 1. The amusing nature of the name in English was far from lost on the authors). The NERD		The '''NERD''' force field for [[Realistic models#alkanes \|alkanes]] was developed by '''N'''ath, '''E'''scobedo, and '''d'''e Pablo (Ref. 1) (with the addition of the word '''R'''evised one arrives at NERD, see reference 15 within Ref. 1. The amusing nature of the name in English was far from lost on the authors). The NERD
	parameters show a certain similitude to other alkane parameter sets, such as those of Smit, Karaborni, and Siepmann (SKS) (Refs. 2-4), or those of Vega et al. Refs. 5 and 6.		parameters show a certain similitude to other alkane parameter sets, such as those of Smit, Karaborni, and Siepmann (SKS) (Refs. 2-4), or those of Vega et al. Refs. 5 and 6.

Carl McBride: Added a table of parameters.

2008-07-28T10:55:22Z

Added a table of parameters.

@@ Line 2: / Line 2: @@
 The '''NERD''' force field for [[Realistic models#alkanes |alkanes]] was developed by  '''N'''ath,  '''E'''scobedo, and  '''d'''e Pablo (Ref. 1) (with the addition of the word '''R'''evised one arrives at NERD, see reference 15 within Ref. 1. The amusing nature of the name in English was far from lost on the authors). The NERD
 parameters show a certain similitude to other alkane parameter sets, such as those of Smit, Karaborni, and Siepmann (SKS) (Refs. 2-4), or those of Vega et al.  Refs. 5 and 6.
 ==References==
 #[http://dx.doi.org/10.1063/1.476429 Shyamal K. Nath, Fernando A. Escobedo, and Juan J. de Pablo "On the simulation of vapor–liquid equilibria for alkanes", Journal of Chemical Physics '''108''' pp. 9905- (1998)]

Carl McBride: Partial save.

2008-07-28T10:40:47Z

Partial save.

← Older revision		Revision as of 12:40, 28 July 2008
Line 1:		Line 1:
	{{stub-general}}		{{stub-general}}
	The '''NERD''' force field for [[Realistic models#alkanes \|alkanes]] was developed by ~~Nath~~, ~~Escobedo~~, and de Pablo (Ref. 1) (with the addition of the word '''R'''evised one arrives at NERD, see reference 15 within Ref. 1. The amusing nature of the name in English was far from lost on the authors). The NERD		The '''NERD''' force field for [[Realistic models#alkanes \|alkanes]] was developed by '''N'''ath, '''E'''scobedo, and '''d'''e Pablo (Ref. 1) (with the addition of the word '''R'''evised one arrives at NERD, see reference 15 within Ref. 1. The amusing nature of the name in English was far from lost on the authors). The NERD
	parameters show a certain similitude to other alkane parameter sets, such as [[SKS]], or those of Vega et al. Refs. 2 and 3.		parameters show a certain similitude to other alkane parameter sets, such as those of Smit, Karaborni, and Siepmann (SKS) (Refs. 2-4), or those of Vega et al. Refs. 5 and 6.
	==References==		==References==
	#[http://dx.doi.org/10.1063/1.476429 Shyamal K. Nath, Fernando A. Escobedo, and Juan J. de Pablo "On the simulation of vapor–liquid equilibria for alkanes", Journal of Chemical Physics '''108''' pp. 9905- (1998)]		#[http://dx.doi.org/10.1063/1.476429 Shyamal K. Nath, Fernando A. Escobedo, and Juan J. de Pablo "On the simulation of vapor–liquid equilibria for alkanes", Journal of Chemical Physics '''108''' pp. 9905- (1998)]
			#[http://dx.doi.org/10.1063/1.469563 Berend Smit, Sami Karaborni, and J. Ilja Siepmann "Computer simulations of vapor–liquid phase equilibria of n-alkanes", Journal of Chemical Physics '''102''' pp. 2126- (1995)]
			##[http://dx.doi.org/10.1063/1.476536 Berend Smit, Sami Karaborni, and J. Ilja Siepmann "Erratum: "Computer simulations of vapor–liquid phase equilibria of n-alkanes"", Journal of Chemical Physics '''109''' p. 352 (1998)]
			#[http://dx.doi.org/10.1021/ja00067a088 J. Ilja Siepmann, Sami Karaborni, and Berend Smit "Vapor-liquid equilibria of model alkanes", Journal of the American Chemical Society '''115''' pp. 6454-6455 (1993)]
			#[http://dx.doi.org/10.1038/365330a0 J. IIja Siepmann, Sami Karaborni and Berend Smit "Simulating the critical behaviour of complex fluids", Nature '''365''' pp. 330-332 (1993)]
	#[http://dx.doi.org/10.1063/1.472291 Carlos Vega and Antonio López Rodríguez "Second virial coefficients, critical temperatures, and the molecular shapes of long n-alkanes", Journal of Chemical Physics '''105''' pp. 4223- (1996)]		#[http://dx.doi.org/10.1063/1.472291 Carlos Vega and Antonio López Rodríguez "Second virial coefficients, critical temperatures, and the molecular shapes of long n-alkanes", Journal of Chemical Physics '''105''' pp. 4223- (1996)]
	#[http://dx.doi.org/10.1063/1.479283 A. Lopez Rodriguez, C. Vega and J. J. Freire "Determination of potential parameters for alkanes", Journal of Chemical Physics '''111''' pp. 438- (1999)]		#[http://dx.doi.org/10.1063/1.479283 A. Lopez Rodriguez, C. Vega and J. J. Freire "Determination of potential parameters for alkanes", Journal of Chemical Physics '''111''' pp. 438- (1999)]
	[[category:Force fields]]		[[category:Force fields]]

Carl McBride: A little more added...

2008-07-25T14:00:52Z

A little more added...

← Older revision		Revision as of 16:00, 25 July 2008
Line 1:		Line 1:
	{{stub-general}}		{{stub-general}}
	The '''NERD''' force field for [[Realistic models#alkanes \|alkanes]] was developed by Nath, Escobedo, and de Pablo (Ref. 1). The NERD		The '''NERD''' force field for [[Realistic models#alkanes \|alkanes]] was developed by Nath, Escobedo, and de Pablo (Ref. 1) (with the addition of the word '''R'''evised one arrives at NERD, see reference 15 within Ref. 1. The amusing nature of the name in English was far from lost on the authors). The NERD
	parameters show a certain similitude to other alkane parameter sets, ~~for example~~ Refs. 2 and 3.		parameters show a certain similitude to other alkane parameter sets, such as [[SKS]], or those of Vega et al. Refs. 2 and 3.
	==References==		==References==
	#[http://dx.doi.org/10.1063/1.476429 Shyamal K. Nath, Fernando A. Escobedo, and Juan J. de Pablo "On the simulation of vapor–liquid equilibria for alkanes", Journal of Chemical Physics '''108''' pp. 9905- (1998)]		#[http://dx.doi.org/10.1063/1.476429 Shyamal K. Nath, Fernando A. Escobedo, and Juan J. de Pablo "On the simulation of vapor–liquid equilibria for alkanes", Journal of Chemical Physics '''108''' pp. 9905- (1998)]

Carl McBride: A first save.

2008-07-25T09:51:48Z

A first save.

New page

{{stub-general}}
The '''NERD''' force field for [[Realistic models#alkanes |alkanes]] was developed by Nath, Escobedo, and de Pablo (Ref. 1). The NERD
parameters show a certain similitude to other alkane parameter sets, for example Refs. 2 and 3.
==References==
#[http://dx.doi.org/10.1063/1.476429 Shyamal K. Nath, Fernando A. Escobedo, and Juan J. de Pablo "On the simulation of vapor–liquid equilibria for alkanes", Journal of Chemical Physics '''108''' pp. 9905- (1998)]
#[http://dx.doi.org/10.1063/1.472291 Carlos Vega and Antonio López Rodríguez "Second virial coefficients, critical temperatures, and the molecular shapes of long n-alkanes", Journal of Chemical Physics '''105''' pp. 4223- (1996)]
#[http://dx.doi.org/10.1063/1.479283 A. Lopez Rodriguez, C. Vega and J. J. Freire "Determination of potential parameters for alkanes", Journal of Chemical Physics '''111''' pp. 438- (1999)]
[[category:Force fields]]