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) (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]]

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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 those of Smit, Karaborni, and Siepmann (SKS) (Refs. 2-4), or those of Vega et al. Refs. 5 and 6.

References

  1. 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)
  2. 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)
    1. 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)
  3. 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)
  4. J. IIja Siepmann, Sami Karaborni and Berend Smit "Simulating the critical behaviour of complex fluids", Nature 365 pp. 330-332 (1993)
  5. 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)
  6. A. Lopez Rodriguez, C. Vega and J. J. Freire "Determination of potential parameters for alkanes", Journal of Chemical Physics 111 pp. 438- (1999)
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