Ethane: Difference between revisions

Revision as of 15:20, 9 September 2010

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Ethane

Ethane.

Models

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

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

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].

References

[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

[1]

[2]

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 {{Jmol_general|Ethane.pdb|Ethane}}
 '''Ethane'''.
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 The [[pressure]], [[temperature]] and density at the [[Critical points |critical point]] have been calculated for a [[virial equation of state]] using the [[TraPPE force field |TraPPE-UA]] [[Force fields | force field]], and are given in Table I of <ref>[http://dx.doi.org/10.1063/1.3486085  Andrew J. Schultz  and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics '''133''' 104101 (2010)]</ref>.
 ==Virial coefficients==
-The virial coefficients [[Second virial coefficient | <math>B_2</math>]]-<math>B_6</math> as a function of temperature for the TraPPE 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>.
+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>.
 ==References==
 <references/>
 [[category: models]]
 [[category: Contains Jmol]]