Difference between revisions of "Butane"

From SklogWiki
Jump to: navigation, search
(Started a section on the critical properties.)
(Added virial coefficients section)
 
Line 1: Line 1:
{{Stub-general}}
 
 
{{Jmol_general|butane.pdb|n-butane}}
 
{{Jmol_general|butane.pdb|n-butane}}
 
'''Butane''' (C<sub>4</sub>H<sub>10</sub>) (n-butane).  
 
'''Butane''' (C<sub>4</sub>H<sub>10</sub>) (n-butane).  
Line 16: Line 15:
 
==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 |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>.
 
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-UA force field have been tabulated by Schultz and Kofke <ref>[ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-133-004034/c4.txt Schultz and Kofke EPAPS data]</ref>.
 
==References==
 
==References==
 
<references/>
 
<references/>

Latest revision as of 15:19, 9 September 2010


<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>butane.pdb</wikiPageContents>
</jmolApplet>
</jmol>
n-butane

Butane (C4H10) (n-butane).

Models[edit]

The NERD parameters are:

Molecule \sigma_{\mathrm {CH}_3} \sigma_{\mathrm {CH}_2} \epsilon_{\mathrm {CH}_3} \epsilon_{\mathrm {CH}_2}
butane 3.91 \mathrm{\AA} 3.93 \mathrm{\AA} 104.0 K 45.8 K

Isobutane[edit]

Isobutane is the branched isomer of butane.


<jmol>

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

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].

References[edit]

Related reading