Propane
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Propane (C3H8).
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[edit] Models
The NERD parameters are:
Molecule \(\sigma_{\mathrm {CH}_3}\) \(\sigma_{\mathrm {CH}_2}\) \(\epsilon_{\mathrm {CH}_3}\) \(\epsilon_{\mathrm {CH}_2}\) propane 3.857 \(\mathrm{\AA}\) 3.93 \(\mathrm{\AA}\) 102.6 K 45.8 K
[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
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 \(349 \pm 3\) \(0.225 \pm 0.02\)
[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)
- ↑ 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)
- ↑ 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)
- ↑ Schultz and Kofke EPAPS data
Related reading
- Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics 65 pp. 475-486 (1988)
- 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)
- Søren Toxvaerd "Molecular dynamics calculation of the equation of state of liquid propane", Journal of Chemical Physics 91 pp. 3716-3720 (1989)
- Carlos Vega and Santiago Lago "Molecular dynamics study of propane using two simple potential models", Journal of Chemical Physics 93 pp. 8171-8179 (1990)
- 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)
- 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)
