Difference between revisions of "Ethane"

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{{Jmol_general|Ethane.pdb|Ethane}}
 
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'''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>.
 
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==
 
==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>.
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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-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==
 
<references/>
 
<references/>
 
[[category: models]]
 
[[category: models]]
 
[[category: Contains Jmol]]
 
[[category: Contains Jmol]]

Revision as of 16:20, 9 September 2010


<jmol>

 <jmolApplet>
 <script>set spin X 10; spin on</script>
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   <wikiPageContents>Ethane.pdb</wikiPageContents>
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</jmol>
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