Difference between revisions of "Ethane"
Carl McBride (talk  contribs) (Started a section on the critical properties.) 
Carl McBride (talk  contribs) m (Added virial coefficients section) 

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==Critical properties==  ==Critical properties==  
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 TraPPEUA]] [[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>.  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 TraPPEUA]] [[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/EJCPSA6133004034/c2.txt Schultz and Kofke EPAPS data]</ref>.  
==References==  ==References==  
<references/>  <references/>  
[[category: models]]  [[category: models]]  
[[category: Contains Jmol]]  [[category: Contains Jmol]] 
Revision as of 16:14, 9 September 2010
<jmol> <jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>Ethane.pdb</wikiPageContents> </jmolApplet></jmol> 

Ethane.
Models
The NERD parameters are:
Molecule ethane 3.825 3.93 100.6 K
Critical properties
The pressure, temperature and density at the critical point have been calculated for a virial equation of state using the TraPPEUA force field, and are given in Table I of ^{[1]}.
Virial coefficients
The virial coefficients  as a function of temperature for the TraPPE force field have been tabulated by Schultz and Kofke ^{[2]}.