Butane
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Butane (C4H10) (n-butane).
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[edit] Models
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
[edit] Isobutane
Isobutane is the branched isomer of butane.
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[edit] Critical properties
The pressure, temperature and density at the critical point have been calculated for a virial equation of state using the TraPPE-UA force field, and are given in Table I of
[edit] Virial coefficients
The virial coefficients \(B_2\)-\(B_6\) as a function of temperature for the TraPPE-UA force field have been tabulated by Schultz and Kofke
[edit] References
- ↑ Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics 133 104101 (2010)
- ↑ Schultz and Kofke EPAPS data
Related reading
- J. -P. Ryckaert and A. Bellemans "Molecular dynamics of liquid n-butane near its boiling point", Chemical Physics Letters 30 pp. 123-125 (1975)
- 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)
- 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)
- 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)
- 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)
- 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)
