Editing Carbon dioxide
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Parameters for CO<sub>2</sub> for use in the [[TraPPE force field]] are C having <math>\epsilon/k_B= 27.0</math>K and <math>\sigma = 2.80</math>Å with a partial charge of 0.70 e, and O having <math>\epsilon/k_B= 79.0</math>K and <math>\sigma = 3.05</math>Å with a partial charge of -0.35 e <ref>[http://dx.doi.org/10.1002/aic.690470719 Jeffrey J. Potoff and J. Ilja Siepmann "Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen", AIChE Journal '''47''' pp. 1676-1682 (2001)]</ref>. The molecular geometry is rigid, linear, with a C-C bond length set at the experimental value of 1.16 Å. Unlike interactions use the [[Combining rules#Lorentz-Berthelot rules| Lorentz-Berthelot combining rules]]. | Parameters for CO<sub>2</sub> for use in the [[TraPPE force field]] are C having <math>\epsilon/k_B= 27.0</math>K and <math>\sigma = 2.80</math>Å with a partial charge of 0.70 e, and O having <math>\epsilon/k_B= 79.0</math>K and <math>\sigma = 3.05</math>Å with a partial charge of -0.35 e <ref>[http://dx.doi.org/10.1002/aic.690470719 Jeffrey J. Potoff and J. Ilja Siepmann "Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen", AIChE Journal '''47''' pp. 1676-1682 (2001)]</ref>. The molecular geometry is rigid, linear, with a C-C bond length set at the experimental value of 1.16 Å. Unlike interactions use the [[Combining rules#Lorentz-Berthelot rules| Lorentz-Berthelot combining rules]]. | ||
====Zhang and Duan==== | ====Zhang and Duan==== | ||
<ref>[http://dx.doi.org/10.1063/1.1924700 Zhigang Zhang and Zhenhao Duan "An optimized molecular potential for carbon dioxide", Journal of Chemical Physics '''122''' 214507 (2005)]</ref> | <ref>[http://dx.doi.org/10.1063/1.1924700 Zhigang Zhang and Zhenhao Duan "An optimized molecular potential for carbon dioxide", Journal of Chemical Physics '''122''' 214507 (2005)]</ref> | ||
<ref>[http://dx.doi.org/10.1063/1.2965899 Thorsten Merker, Jadran Vrabec, and Hans Hasse "Comment on “An optimized potential for carbon dioxide”", Journal of Chemical Physics '''129''' 087101 (2008)]</ref> | <ref>[http://dx.doi.org/10.1063/1.2965899 Thorsten Merker, Jadran Vrabec, and Hans Hasse "Comment on “An optimized potential for carbon dioxide”", Journal of Chemical Physics '''129''' 087101 (2008)]</ref> | ||
<ref>[http://dx.doi.org/10.1063/1.2965900 Zhigang Zhang and Zhenhao Duan "Response to "Comment on 'An optimized potential for carbon dioxide' "", Journal of Chemical Physics '''129''' 087102 (2008)]</ref> | <ref>[http://dx.doi.org/10.1063/1.2965900 Zhigang Zhang and Zhenhao Duan "Response to "Comment on 'An optimized potential for carbon dioxide' "", Journal of Chemical Physics '''129''' 087102 (2008)]</ref>. | ||
==Phase diagram== | ==Phase diagram== | ||
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<ref>[http://jchemed.chem.wisc.edu/journal/issues/2009/May/abs566.html A. Herráez, R. M. Hanson, and L. Glasser "Interactive 3D phase diagrams using Jmol" Journal of Chemical Education '''86''': 566 (2009)] and [http://biomodel.uah.es/Jmol/plots/phase-diagrams/ website]</ref> | <ref>[http://jchemed.chem.wisc.edu/journal/issues/2009/May/abs566.html A. Herráez, R. M. Hanson, and L. Glasser "Interactive 3D phase diagrams using Jmol" Journal of Chemical Education '''86''': 566 (2009)] and [http://biomodel.uah.es/Jmol/plots/phase-diagrams/ website]</ref> | ||
<ref>[http://dx.doi.org/10.1063/1.4792443 G. Pérez-Sánchez, D. González-Salgado, M. M. Piñeiro, and C. Vega "Fluid-solid equilibrium of carbon dioxide as obtained from computer simulations of several popular potential models: The role of the quadrupole", Journal of Chemical Physics '''138''' 084506 (2013)]</ref> | <ref>[http://dx.doi.org/10.1063/1.4792443 G. Pérez-Sánchez, D. González-Salgado, M. M. Piñeiro, and C. Vega "Fluid-solid equilibrium of carbon dioxide as obtained from computer simulations of several popular potential models: The role of the quadrupole", Journal of Chemical Physics '''138''' 084506 (2013)]</ref> | ||
==References== | ==References== | ||
<references/> | <references/> | ||
'''Related reading''' | '''Related reading''' | ||
*[http://dx.doi.org/10.1063/1.1680756 Trevor G. Gibbons and Michael L. Klein "Thermodynamic properties for a simple model of solid carbon dioxide: Monte Carlo, cell model, and quasiharmonic calculations", Journal of Chemical Physics '''60''' pp. 112-126 (1974)] | *[http://dx.doi.org/10.1063/1.1680756 Trevor G. Gibbons and Michael L. Klein "Thermodynamic properties for a simple model of solid carbon dioxide: Monte Carlo, cell model, and quasiharmonic calculations", Journal of Chemical Physics '''60''' pp. 112-126 (1974)] | ||
*[http://dx.doi.org/10.1080/00268979100100341 R. Eggenberger, S. Gerber, and H. Huber "The carbon dioxide dimer", Molecular Physics '''72''' pp. 433-439 (1991)] | * [http://dx.doi.org/10.1080/00268979100100341 R. Eggenberger, S. Gerber, and H. Huber "The carbon dioxide dimer", Molecular Physics '''72''' pp. 433-439 (1991)] | ||
==External resources== | ==External resources== |