Difference between revisions of "Propane"

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(Started a section on the critical properties.)
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{{Jmol_general|propane.pdb|Propane}}
 
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'''Propane''' (C<sub>3</sub>H<sub>8</sub>).  
 
'''Propane''' (C<sub>3</sub>H<sub>8</sub>).  
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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 |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>.
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==Virial coefficients==
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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/c3.txt Schultz and Kofke EPAPS data]</ref>.
 
==References==
 
==References==
 
<references/>
 
<references/>

Revision as of 15:17, 9 September 2010


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Propane

Propane (C3H8).

Models

The NERD parameters are:

Molecule \sigma_{\mathrm {CH}_3} \sigma_{\mathrm {CH}_2} \epsilon_{\mathrm {CH}_3} \epsilon_{\mathrm {CH}_2}
propane 3.857 \mathrm{\AA} 3.93 \mathrm{\AA} 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].

Virial coefficients

The virial coefficients B_2-B_6 as a function of temperature for the TraPPE force field have been tabulated by Schultz and Kofke [2].

References

Related reading