Propane

From SklogWiki
Revision as of 10:37, 5 September 2017 by Carl McBride (talk | contribs) (→‎References: Added a recent publication)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigation Jump to search
The printable version is no longer supported and may have rendering errors. Please update your browser bookmarks and please use the default browser print function instead.


<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>propane.pdb</wikiPageContents>
</jmolApplet>
</jmol>
Propane

Propane (C3H8).

Models

The NERD parameters are:

Molecule
propane 3.857 3.93 102.6 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 (K) (g cm-3)
GEMC[2] TraPPE-UA 368 0.221
2MD[3] flexible TraPPE-UA
2MD[3] TraPPE-UA
2MD[3] rigid TraPPE-UA

Virial coefficients

The virial coefficients - as a function of temperature for the TraPPE-UA force field have been tabulated by Schultz and Kofke [4].

References

Related reading