NERD force field

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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 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]

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