Carbon dioxide: Difference between revisions
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====BBV==== | ====BBV==== | ||
The BBV (Bock, Bich and Vogel) model <ref>[http://dx.doi.org/10.1016/S0301-0104(00)00161-0 S. Bock, E. Bich and E. Vogel "A new intermolecular potential energy surface for carbon dioxide from ab initio calculations", Chemical Physics '''257''' pp. 147-156 (2000)]</ref>. | The BBV (Bock, Bich and Vogel) model <ref>[http://dx.doi.org/10.1016/S0301-0104(00)00161-0 S. Bock, E. Bich and E. Vogel "A new intermolecular potential energy surface for carbon dioxide from ab initio calculations", Chemical Physics '''257''' pp. 147-156 (2000)]</ref>. | ||
====EPM==== | ====EPM==== | ||
A series of popular models for CO<sub>2</sub> are those of Harris and Yung <ref>[http://dx.doi.org/10.1021/j100031a034 Jonathan G. Harris and Kwong H. Yung "Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model", Journal of Physical Chemistry '''99''' pp. 12021-12024 (1995)]</ref>, namely the '''EPM Rigid''', the '''EPM Flexible''' and the '''EPM2''' models. | A series of popular models for CO<sub>2</sub> are those of Harris and Yung <ref>[http://dx.doi.org/10.1021/j100031a034 Jonathan G. Harris and Kwong H. Yung "Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model", Journal of Physical Chemistry '''99''' pp. 12021-12024 (1995)]</ref>, namely the '''EPM Rigid''', the '''EPM Flexible''' and the '''EPM2''' models. | ||
====SAPT-s==== | ====SAPT-s==== | ||
SAPT (symmetry-adapted perturbation theory) <ref>[http://dx.doi.org/10.1063/1.479108 Robert Bukowski, Joanna Sadlej, Bogumil Jeziorski, Piotr Jankowski, Krzysztof Szalewicz, Stanislaw A. Kucharski, Hayes L. Williams, and Betsy M. Rice "Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory", Journal of Chemical Physics '''110''' pp. 3785- (1999)]</ref>. | SAPT (symmetry-adapted perturbation theory) <ref>[http://dx.doi.org/10.1063/1.479108 Robert Bukowski, Joanna Sadlej, Bogumil Jeziorski, Piotr Jankowski, Krzysztof Szalewicz, Stanislaw A. Kucharski, Hayes L. Williams, and Betsy M. Rice "Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory", Journal of Chemical Physics '''110''' pp. 3785- (1999)]</ref>. | ||
====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>. | |||
==References== | ==References== | ||
<references/> | <references/> | ||
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*[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://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://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] | ||
==External resources== | ==External resources== | ||
*[http://biomodel.uah.es/Jmol/plots/phase-diagrams/ 3D phase diagram of carbon dioxide] | *[http://biomodel.uah.es/Jmol/plots/phase-diagrams/ 3D phase diagram of carbon dioxide] | ||
Revision as of 13:09, 24 January 2011
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<jmol> <jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>carbon_dioxide.pdb</wikiPageContents> </jmolApplet></jmol> |
Carbon dioxide (CO2)
Models
BBV
The BBV (Bock, Bich and Vogel) model [1].
EPM
A series of popular models for CO2 are those of Harris and Yung [2], namely the EPM Rigid, the EPM Flexible and the EPM2 models.
SAPT-s
SAPT (symmetry-adapted perturbation theory) [3].
GCPCDO
Gaussian charge polarizable carbon dioxide (GCPCDO) model [4].
References
- ↑ S. Bock, E. Bich and E. Vogel "A new intermolecular potential energy surface for carbon dioxide from ab initio calculations", Chemical Physics 257 pp. 147-156 (2000)
- ↑ Jonathan G. Harris and Kwong H. Yung "Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model", Journal of Physical Chemistry 99 pp. 12021-12024 (1995)
- ↑ Robert Bukowski, Joanna Sadlej, Bogumil Jeziorski, Piotr Jankowski, Krzysztof Szalewicz, Stanislaw A. Kucharski, Hayes L. Williams, and Betsy M. Rice "Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory", Journal of Chemical Physics 110 pp. 3785- (1999)
- ↑ Rasmus A. X. Persson "Gaussian charge polarizable interaction potential for carbon dioxide", Journal of Chemical Physics 134 034312 (2011)
Related reading
- C. S. Murthy, K. Singer, and I. R. McDonald "Interaction site models for carbon dioxide", Molecular Physics 44 pp. 135-143 (1981)
- R. Eggenberger, S. Gerber, and H. Huber "The carbon dioxide dimer", Molecular Physics 72 pp. 433-439 (1991)
- L. Glasser "Equations of state and phase diagrams", Journal of Chemical Education 79 874 (2002)
- Z. Zhang and Z. Duan "An optimized molecular potential for carbon dioxide", Journal of Chemical Physics 122 214507 (2005)
- 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)
- 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)
- A. Herráez, R. M. Hanson, and L. Glasser "Interactive 3D phase diagrams using Jmol" Journal of Chemical Education 86: 566 (2009) and website