Propane

Propane (C₃H₈). The NERD parameters are:

Molecule	$\sigma _{\mathrm {CH} _{3}}$	$\sigma _{\mathrm {CH} _{2}}$	$\epsilon _{\mathrm {CH} _{3}}$	$\epsilon _{\mathrm {CH} _{2}}$
propane	3.857 $\mathrm {\AA}$	3.93 $\mathrm {\AA}$	102.6 K	45.8 K

<jmol> <jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>propane.pdb</wikiPageContents> </jmolApplet> </jmol>

Propane

References

1. Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics 65 pp. 475-486 (1988)
2. Sumnesh Gupta, Jia-an Yang and Neil R. Kestner "Computer modeling of liquid propane using three-site potential models", Journal of Chemical Physics 89 pp. 3733-3741 (1988)
3. Søren Toxvaerd "Molecular dynamics calculation of the equation of state of liquid propane", Journal of Chemical Physics 91 pp. 3716-3720 (1989)
4. Carlos Vega and Santiago Lago "Molecular dynamics study of propane using two simple potential models", Journal of Chemical Physics 93 pp. 8171-8179 (1990)
5. W.-N. Shen and P. A. Monson "Solid-fluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics 103 pp. 9756-9762 (1995)
6. Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation 29 pp. 463-470 (2003)