Editing Carbon dioxide
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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. | |||
====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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====SYM==== | ====SYM==== | ||
The SYM model <ref>[http://dx.doi.org/10.1021/jp204563n Kuang Yu, Jesse G. McDaniel, and J. R. Schmidt "Physically Motivated, Robust, ab Initio Force Fields for CO2 and N2", Journal of Physical Chemistry B '''115''' pp. 10054-10063 (2011)]</ref><ref>[http://dx.doi.org/10.1063/1.3672810 Kuang Yu and J. R. Schmidt "Many-body effects are essential in a physically motivated CO2 force field", Journal of Chemical Physics '''136''' 034503 (2012)]</ref>. | The SYM model <ref>[http://dx.doi.org/10.1021/jp204563n Kuang Yu, Jesse G. McDaniel, and J. R. Schmidt "Physically Motivated, Robust, ab Initio Force Fields for CO2 and N2", Journal of Physical Chemistry B '''115''' pp. 10054-10063 (2011)]</ref><ref>[http://dx.doi.org/10.1063/1.3672810 Kuang Yu and J. R. Schmidt "Many-body effects are essential in a physically motivated CO2 force field", Journal of Chemical Physics '''136''' 034503 (2012)]</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)] | ||
*[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]] | ||