NERD force field: Difference between revisions

Latest revision as of 14:00, 5 March 2010

The NERD force field for alkanes was developed by Nath, Escobedo, and de Pablo (Ref. 1) (with the addition of the word Revised 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[edit]

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):

Molecule	$\sigma _{\mathrm {CH} _{3}}$	$\sigma _{\mathrm {CH} _{2}}$	$\epsilon _{\mathrm {CH} _{3}}$	$\epsilon _{\mathrm {CH} _{2}}$
ethane	3.825 $\mathrm {\AA}$	3.93 $\mathrm {\AA}$	100.6 K
propane	3.857 $\mathrm {\AA}$	3.93 $\mathrm {\AA}$	102.6 K	45.8 K
butane and longer	3.91 $\mathrm {\AA}$	3.93 $\mathrm {\AA}$	104.0 K	45.8 K

References[edit]

@@ 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  Nath,  Escobedo, and  de Pablo (Ref. 1). 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, for example Refs. 2 and 3.
+==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):
+:{| border="1"
+|-
+| Molecule  || <math>\sigma_{\mathrm {CH}_3}</math> ||  <math>\sigma_{\mathrm {CH}_2}</math>  ||  <math>\epsilon_{\mathrm {CH}_3}</math>  ||  <math>\epsilon_{\mathrm {CH}_2}</math>
+|-
+| [[ethane]] || 3.825 <math>\mathrm{\AA}</math> || 3.93 <math>\mathrm{\AA}</math> || 100.6 K
+|-
+| [[propane]] || 3.857 <math>\mathrm{\AA}</math> || 3.93 <math>\mathrm{\AA}</math> || 102.6 K || 45.8 K
+|-
+| [[butane]] and longer  || 3.91 <math>\mathrm{\AA}</math> || 3.93 <math>\mathrm{\AA}</math> || 104.0 K
+|| 45.8 K
+|}
 ==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/10.1080/00268979100101471 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/10.1063/1.476536 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)]
 [[category:Force fields]]

NERD force field: Difference between revisions

Latest revision as of 14:00, 5 March 2010

Parameters[edit]

References[edit]

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