Propane

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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	$348\pm 2$	$0.216\pm 0.02$
2Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \phi} MD^[3]	rigid TraPPE-UA	Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 349 \pm 3}	Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 0.225 \pm 0.02}

Virial coefficients

The virial coefficients Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 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]

Propane

Models

Critical properties

Virial coefficients

References

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