Ethane: Difference between revisions

Latest revision as of 14:02, 1 February 2011

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Ethane

Ethane.

Models[edit]

The NERD parameters are:

Molecule	$\sigma _{\mathrm {CH} _{3}}$	$\sigma _{\mathrm {CH} _{2}}$	$\epsilon _{\mathrm {CH} _{3}}$	$\epsilon _{\mathrm {CH} _{2}}$
ethane	3.825 $\mathrm {\AA}$	3.93 $\mathrm {\AA}$	100.6 K

Critical properties[edit]

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].

Virial coefficients[edit]

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 ^[2].

Surface tension[edit]

The surface tension has been calculated for the TraPPE and OPLS force fields ^[3] using the wandering interface method.

Liquid-vapour equilibria[edit]

The Liquid-vapour equilibria has been calculated for the TraPPE and OPLS force fields ^[3].

References[edit]

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

[2] Schultz and Kofke EPAPS data

[Benet-3] 3.0 ^3.1 Jorge Benet, Luis G. MacDowell, and Carlos Menduiña "Liquid−Vapor Phase Equilibria and Surface Tension of Ethane As Predicted by the TraPPE and OPLS Models", Journal of Chemical & Engineering Data 55 pp. 5465-5470 (2010)

[1]

[2]

[3]

@@ Line 13: / Line 13: @@
 ==Virial coefficients==
 The virial coefficients [[Second virial coefficient | <math>B_2</math>]]-<math>B_6</math> as a function of temperature for the TraPPE-UA force field have been tabulated by Schultz and Kofke <ref>[ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-133-004034/c2.txt Schultz and Kofke EPAPS data]</ref>.
+==Surface tension==
+The [[surface tension]] has been calculated for the [[TraPPE force field | TraPPE]] and [[OPLS force field |OPLS]]  [[force fields]] <ref name="Benet">[http://dx.doi.org/10.1021/je100578z Jorge Benet, Luis G. MacDowell, and Carlos Menduiña "Liquid−Vapor Phase Equilibria and Surface Tension of Ethane As Predicted by the TraPPE and OPLS Models", Journal of Chemical & Engineering Data '''55''' pp. 5465-5470 (2010)]</ref> using the [[wandering interface method]].
+==Liquid-vapour equilibria==
+The [[Gas-liquid phase transitions | Liquid-vapour equilibria]] has been calculated for the [[TraPPE force field | TraPPE]] and [[OPLS force field |OPLS]]  [[force fields]] <ref name="Benet"> </ref>.
 ==References==
 <references/>
 [[category: models]]
 [[category: Contains Jmol]]