NERD force field: Difference between revisions

Revision as of 12:55, 28 July 2008

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 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):

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

@@ 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.
+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)]

NERD force field: Difference between revisions

Revision as of 12:55, 28 July 2008

References

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