NERD force field: Difference between revisions
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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, | 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)] | ||
Revision as of 15:00, 25 July 2008
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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 SKS, or those of Vega et al. Refs. 2 and 3.
References
- 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)
- 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)
- A. Lopez Rodriguez, C. Vega and J. J. Freire "Determination of potential parameters for alkanes", Journal of Chemical Physics 111 pp. 438- (1999)