Butane

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Butane (C4H10) (n-butane). The NERD parameters are:

Molecule \sigma_{\mathrm {CH}_3} \sigma_{\mathrm {CH}_2} \epsilon_{\mathrm {CH}_3} \epsilon_{\mathrm {CH}_2}
butane 3.91 \mathrm{\AA} 3.93 \mathrm{\AA} 104.0 K 45.8 K

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n-butane

Isobutane

Isobutane is the branched isomer of butane.

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Isobutane

References

  1. J. -P. Ryckaert and A. Bellemans "Molecular dynamics of liquid n-butane near its boiling point", Chemical Physics Letters 30 pp. 123-125 (1975)
  2. Gisèle Marechal and Jean-Paul Ryckaert "Atomic versus molecular description of transport properties in polyatomic fluids: n-butane as an illustration", Chemical Physics Letters 101 pp. 548-554 (1983)
  3. E. Enciso, J. Alonso, N. G. Almarza, and F. J. Bermejo "Statistical mechanics of small chain molecular liquids. I. Conformational properties of modeled n-butane", Journal of Chemical Physics 90 pp. 413-421 (1989)
  4. E. Enciso, J. Alonso, N. G. Almarza, and F. J. Bermejo "Statistical mechanics of small chain molecular liquids. II. Structure and thermodynamic properties of modeled n-butane liquid", Journal of Chemical Physics 90 pp. 422-430 (1989)
  5. N. G. Almarza, E. Enciso, J. Alonso, F. J. Bermejo and M. Alvarez "Monte Carlo simulations of liquid n-butane", Molecular Physics 70 pp. 485-504 (1990)
  6. Norman L. Allinger, Justin T. Fermann, Wesley D. Allen, and Henry F. Schaefer III "The torsional conformations of butane: Definitive energetics from ab initio methods", Journal of Chemical Physics 106 pp. 5143-5150 (1997)