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| {{Jmol_general|Ethane.pdb|Ethane}} | | {{Stub-general}} |
| '''Ethane'''. | | '''Ethane''' |
| ==Models== | | {|name="userboxes" id="userboxes" style="margin-left: 1em; margin-bottom: 0.5em; width: 170px; border: {{{bordercolor|#99B3FF}}} solid 1px; background-color: {{{backgroundcolor|#FFFFFF}}}; {{{extra-css|}}}" align="right" |
| The [[NERD]] parameters are:
| | |- |
| :{| border="1" | | |<center> |
| |- | | <jmol> |
| | Molecule || <math>\sigma_{\mathrm {CH}_3}</math> || <math>\sigma_{\mathrm {CH}_2}</math> || <math>\epsilon_{\mathrm {CH}_3}</math> || <math>\epsilon_{\mathrm {CH}_2}</math> | | <jmolApplet> |
| |-
| | <script>set spin X 10; spin on</script> |
| | [[ethane]] || 3.825 <math>\mathrm{\AA}</math> || 3.93 <math>\mathrm{\AA}</math> || 100.6 K
| | <size>200</size> |
| | <color>lightgrey</color> |
| | <wikiPageContents>Ethane.pdb</wikiPageContents> |
| | </jmolApplet> |
| | </jmol></center> |
| | |- |
| | | <center>Ethane</center> |
| | |- |
| |} | | |} |
| ==Critical properties==
| | [[category: Contains Jmol]] |
| 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-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>.
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| ==Surface tension==
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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> using the [[wandering interface method]].
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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>.
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| ==References== | | ==References== |
| <references/>
| |
| [[category: models]] | | [[category: models]] |
| [[category: Contains Jmol]]
| |