Propane: Difference between revisions

Revision as of 17:33, 23 March 2017

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Propane

Propane (C₃H₈).

Models

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

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 ^[1].

Method	model	$T_{c}$ (K)	$\rho _{c}$ (g cm^-3)
GEMC^[2]	TraPPE-UA	368	0.221
2 $\phi$ MD^[3]	flexible TraPPE-UA	$363\pm 5$	$0.219\pm 0.02$
2 $\phi$ MD^[3]	TraPPE-UA	$348\pm 2$	$0.216\pm 0.02$
2 $\phi$ MD^[3]	rigid TraPPE-UA	$349\pm 3$	$0.225\pm 0.02$

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 ^[4].

References

Related reading

[1] Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics 133 104101 (2010)

[2] Marcus G. Martin and J. Ilja Siepmann "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes,", The Journal of Physical Chemistry B 102, pp. 2569-2577 (1998)

[Patel-3] 3.0 ^3.1 ^3.2 Sonal Patel, W. Vincent Wilding, and Richard L. Rowley "The use of two-phase molecular dynamics simulations to determine the phase behavior and critical point of propane molecular models", Journal of Chemical Physics 134 024101 (2011)

[4] Schultz and Kofke EPAPS data

[1]

[2]

[3]

[4]

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 *[http://dx.doi.org/10.1063/1.469939 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)]
 *[http://dx.doi.org/10.1080/0892702031000117270 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)]
+*[http://dx.doi.org/10.1063/1.4978412 Robert Hellmann "Intermolecular potential energy surface and thermophysical properties of propane", Journal of Chemical Physics '''146''' 114304 (2017)]
 [[category: models]]
 [[category: Contains Jmol]]