Carbon dioxide: Difference between revisions

Revision as of 17:01, 23 May 2014

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Carbon dioxide

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.

GCPCDO

Gaussian charge polarizable carbon dioxide (GCPCDO) model ^[3].

Murthy, Singer and McDonald

Murthy, Singer and McDonald proposed four models ^[4], two models (A1 and A2) consisting of two 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 Lorentz-Berthelot combining rules for the C-O interactions .

Oakley and Wheatley

The Oakley and Wheatley (OW) model ^[5].

SAPT-s

SAPT (symmetry-adapted perturbation theory) ^[6].

SYM

The SYM model ^[7]^[8].

TraPPE

Parameters for CO₂ for use in the TraPPE force field are C having $\epsilon /k_{B}=27.0$ K and $\sigma =2.80$ Å with a partial charge of 0.70 e, and O having $\epsilon /k_{B}=79.0$ K and $\sigma =3.05$ Å with a partial charge of -0.35 e ^[9]. 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 Lorentz-Berthelot combining rules.

References

Related reading

External resources

3D phase diagram of carbon dioxide

[1] 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)

[2] 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)

[3] Rasmus A. X. Persson "Gaussian charge polarizable interaction potential for carbon dioxide", Journal of Chemical Physics 134 034312 (2011)

[4] C. S. Murthy, K. Singer, and I. R. McDonald "Interaction site models for carbon dioxide", Molecular Physics 44 pp. 135-143 (1981)

[5] 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)

[6] 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)

[7] 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)

[8] 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)

[9] 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)

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@@ Line 17: / Line 17: @@
 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>.
 ====TraPPE====
-Parameters for CO<sub>2</sub> for use in the [[TraPPE force field]] are provided in <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>.
+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>&Aring; 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>&Aring; 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  &Aring;. Unlike interactions use the [[Combining rules#Lorentz-Berthelot rules| Lorentz-Berthelot combining rules]].
 ==References==
 <references/>