Editing Carbon dioxide
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| Model || <math>r_{\mathrm {OC}}</math> (Å)|| <math>k_{\theta}</math> kJ/mol/rad<sup>2</sup> ||<math>\sigma_{C-C}</math> (Å)|| <math>\epsilon_{C-C}/ | | Model || <math>r_{\mathrm {OC}}</math> (Å)|| <math>k_{\theta}</math> kJ/mol/rad<sup>2</sup> ||<math>\sigma_{C-C}</math> (Å)|| <math>\epsilon_{C-C}/K</math> (K)||<math>\sigma_{O-O}</math> (Å)|| <math>\epsilon_{O-O}/K</math> (K)||<math>\sigma_{C-O}</math> (Å)|| <math>\epsilon_{C-O}/K</math> (K)|| q(O) (e) || q(C) (e) | ||
|- | |- | ||
| EPM || 1.161 || 1275 || 2.785 || 28.999 || 3.064 || 82.997 || 2.921 || 49.060 || -0.33225 || +0.6645 | | EPM || 1.161 || 1275 || 2.785 || 28.999 || 3.064 || 82.997 || 2.921 || 49.060 || -0.33225 || +0.6645 | ||
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====GCPCDO==== | ====GCPCDO==== | ||
Gaussian charge polarizable carbon dioxide (GCPCDO) model <ref>[http://dx.doi.org/10.1063/1.3519022 Rasmus A. X. Persson "Gaussian charge polarizable interaction potential for carbon dioxide", Journal of Chemical Physics '''134''' 034312 (2011)]</ref>. | Gaussian charge polarizable carbon dioxide (GCPCDO) model <ref>[http://dx.doi.org/10.1063/1.3519022 Rasmus A. X. Persson "Gaussian charge polarizable interaction potential for carbon dioxide", Journal of Chemical Physics '''134''' 034312 (2011)]</ref>. | ||
====Murthy, Singer and McDonald==== | ====Murthy, Singer and McDonald==== | ||
Murthy, Singer and McDonald proposed four models <ref>[http://dx.doi.org/10.1080/00268978100102331 C. S. Murthy, K. Singer, and I. R. McDonald "Interaction site models for carbon dioxide", Molecular Physics '''44''' pp. 135-143 (1981)]</ref>, two models (A1 and A2) consisting of two [[Lennard-Jones model | 12-6 Lennard-Jones sites]] located roughly on the [[oxygen]] atoms, plus a point quadrupole located at the molecular centre of mass. Model B differed from models A1 and A2 in the use of the [[9-6 Lennard-Jones potential]], and model C was a three site model using the [[Combining rules#Lorentz-Berthelot rules| Lorentz-Berthelot combining rules]] for the C-O interactions | Murthy, Singer and McDonald proposed four models <ref>[http://dx.doi.org/10.1080/00268978100102331 C. S. Murthy, K. Singer, and I. R. McDonald "Interaction site models for carbon dioxide", Molecular Physics '''44''' pp. 135-143 (1981)]</ref>, two models (A1 and A2) consisting of two [[Lennard-Jones model | 12-6 Lennard-Jones sites]] located roughly on the [[oxygen]] atoms, plus a point quadrupole located at the molecular centre of mass. Model B differed from models A1 and A2 in the use of the [[9-6 Lennard-Jones potential]], and model C was a three site model using the [[Combining rules#Lorentz-Berthelot rules| Lorentz-Berthelot combining rules]] for the C-O interactions . | ||
====Oakley and Wheatley==== | ====Oakley and Wheatley==== | ||
The Oakley and Wheatley (OW) model <ref>[http://dx.doi.org/10.1063/1.3059008 Mark T. Oakley and Richard J. Wheatley "Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles", Journal of Chemical Physics '''130''' 034110 (2009)]</ref>. | The Oakley and Wheatley (OW) model <ref>[http://dx.doi.org/10.1063/1.3059008 Mark T. Oakley and Richard J. Wheatley "Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles", Journal of Chemical Physics '''130''' 034110 (2009)]</ref>. | ||
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====TraPPE==== | ====TraPPE==== | ||
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]]. | ||
==References== | ==References== | ||
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'''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)] | ||
*[http://dx.doi.org/10.1063/1. | *[http://www.jce.divched.org/Journal/Issues/2002/Jul/abs874.html L. Glasser "Equations of state and phase diagrams", Journal of Chemical Education '''79''' 874 (2002)] | ||
*[http://dx.doi.org/10.1063/1.1924700 Z. Zhang and Z. Duan "An optimized molecular potential for carbon dioxide", Journal of Chemical Physics '''122''' 214507 (2005)] | |||
**[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)] | |||
*[http://dx.doi.org/10.1063/1.2837291 B. M. Mognetti, L. Yelash, P. Virnau, W. Paul, K. Binder, M. Müller, and L. G. MacDowell "Efficient prediction of thermodynamic properties of quadrupolar fluids from simulation of a coarse-grained model: The case of carbon dioxide", Journal of Chemical Physics '''128''' 104501 (2008)] | |||
*[http://dx.doi.org/10.1080/00268970902755025 B. M. Mognetti, M. Oettel, P. Virnau, L. Yelash, and K. Binder "Structure and pair correlations of a simple coarse grained model for supercritical carbon dioxide", Molecular Physics '''107''' pp. 331-341 (2009)] | |||
*[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] | |||
*[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)] | |||
==External resources== | ==External resources== | ||
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[[category:phase diagrams]] | [[category:phase diagrams]] | ||
[[category: Contains Jmol]] | [[category: Contains Jmol]] | ||