Difference between revisions of "Ethane"

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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>.
 
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>.
 
==Surface tension==
 
==Surface tension==
<ref>[http://dx.doi.org/10.1021/je100578z Jorge Benet, Luis G. MacDowell, and Carlos Menduiña "Liquid−Vapor Phase Equilibria and Surface Tension of Ethane As Predicted by the TraPPE and OPLS Models", Journal of Chemical & Engineering Data '''55''' pp. 5465-5470 (2010)]</ref>
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The [[surface tension]] has been calculated for the [[TraPPE force field | TraPPE]] and [[OPLS force field |OPLS]]  [[force fields]] <ref name="Benet">[http://dx.doi.org/10.1021/je100578z Jorge Benet, Luis G. MacDowell, and Carlos Menduiña "Liquid−Vapor Phase Equilibria and Surface Tension of Ethane As Predicted by the TraPPE and OPLS Models", Journal of Chemical & Engineering Data '''55''' pp. 5465-5470 (2010)]</ref>.
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==Liquid-vapour equilibria==
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The [[Gas-liquid phase transitions | Liquid-vapour equilibria]] has been calculated for the [[TraPPE force field | TraPPE]] and [[OPLS force field |OPLS]]  [[force fields]] <ref name="Benet"> </ref>.
 
==References==
 
==References==
 
<references/>
 
<references/>
 
[[category: models]]
 
[[category: models]]
 
[[category: Contains Jmol]]
 
[[category: Contains Jmol]]

Revision as of 14:56, 1 February 2011


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   <wikiPageContents>Ethane.pdb</wikiPageContents>
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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].

Surface tension

The surface tension has been calculated for the TraPPE and OPLS force fields [3].

Liquid-vapour equilibria

The Liquid-vapour equilibria has been calculated for the TraPPE and OPLS force fields [3].

References