Carbon dioxide - Revision history

Carl McBride: /* References */ Added a recent publication

2017-02-13T09:55:42Z

References: Added a recent publication

← Older revision		Revision as of 11:55, 13 February 2017
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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/10.1063/1.4974995 Robert Hellmann "Nonadditive three-body potential and third to eighth virial coefficients of carbon dioxide", Journal of Chemical Physics '''146''' 054302 (2016)]

	==External resources==		==External resources==

Carl McBride: /* Transport properties */ Added a recent publication

2014-10-08T10:12:55Z

Transport properties: Added a recent publication

← Older revision		Revision as of 12:12, 8 October 2014
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	<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>
	==Transport properties==		==Transport properties==
	<ref>[http://dx.doi.org/10.1063/1.4896538 C. G. Aimoli, E. J. Maginn and C. R. A. Abreu "Transport properties of carbon dioxide and methane from molecular dynamics simulations", Journal of Chemical Physics '''141''' 134101 (2014)]</ref>.		<ref>[http://dx.doi.org/10.1063/1.4896538 C. G. Aimoli, E. J. Maginn and C. R. A. Abreu "Transport properties of carbon dioxide and methane from molecular dynamics simulations", Journal of Chemical Physics '''141''' 134101 (2014)]</ref>
			<ref>[http://dx.doi.org/10.1063/1.4896965 Thuat T. Trinh, Thijs J. H. Vlugt and Signe Kjelstrup "Thermal conductivity of carbon dioxide from non-equilibrium molecular dynamics: A systematic study of several common force fields", Journal of Chemical Physics '''141''' 134504 (2014)]</ref>

	==References==		==References==
	<references/>		<references/>

Carl McBride: Added a Transport properties section

2014-10-08T10:04:04Z

Added a Transport properties section

← Older revision		Revision as of 12:04, 8 October 2014
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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>
			==Transport properties==
			<ref>[http://dx.doi.org/10.1063/1.4896538 C. G. Aimoli, E. J. Maginn and C. R. A. Abreu "Transport properties of carbon dioxide and methane from molecular dynamics simulations", Journal of Chemical Physics '''141''' 134101 (2014)]</ref>.
	==References==		==References==
	<references/>		<references/>

Carl McBride: Added Zhang and Duan parameters

2014-06-04T15:22:39Z

Added Zhang and Duan parameters

← Older revision		Revision as of 17:22, 4 June 2014
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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====
			Parameters for CO<sub>2</sub> for the Zhang and Duan model
	<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>
			are C having <math>\epsilon/k_B= 28.845</math>K and <math>\sigma = 2.7918</math>Å with a partial charge of 0.5888 e, and O having <math>\epsilon/k_B= 82.656</math>K and <math>\sigma = 3.00</math>Å with a partial charge of -0.2944 e. The molecular geometry is rigid, linear, with a C-C bond length set at the experimental value of 1.163 Å. Unlike interactions use the [[Combining rules#Lorentz-Berthelot rules\| Lorentz-Berthelot combining rules]].

	==Phase diagram==		==Phase diagram==

Carl McBride: /* Zhang and Duan */ Added Response to Comment publication link

2014-05-27T15:49:34Z

Zhang and Duan: Added Response to Comment publication link

← Older revision		Revision as of 17:49, 27 May 2014
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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 Z. Zhang and Z. 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>.

	==Phase diagram==		==Phase diagram==
	<ref>[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)]</ref>		<ref>[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)]</ref>

Carl McBride: Added a phase diagrams sub section

2014-05-27T13:43:44Z

Added a phase diagrams sub section

← Older revision		Revision as of 15:43, 27 May 2014
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	<ref>[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)]</ref>		<ref>[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)]</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>.
			==Phase diagram==
			<ref>[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)]</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>
	==References==		==References==
	<references/>		<references/>
Line 53:		Line 57:
	*[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://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://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==

Carl McBride: Started section for the Zhang and Duan model

2014-05-27T12:46:28Z

Started section for the Zhang and Duan model

← Older revision		Revision as of 14:46, 27 May 2014
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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]].
			====Zhang and Duan====
			<ref>[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)]</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>.
	==References==		==References==
	<references/>		<references/>
Line 52:		Line 54:
	* [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://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://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://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)]		*[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)]

Carl McBride: Started section for the Mognetti et al. model.

2014-05-27T12:42:47Z

Started section for the Mognetti et al. model.

← Older revision		Revision as of 14:42, 27 May 2014
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	<math>r_{\mathrm {OC}}</math> = 1.2869 Å, <math>\sigma_{C}=</math> 2.8137 Å <math>\epsilon_{C}/k_B=</math> 12.3724 K and <math>\sigma_{O}=</math> 2.9755 Å, <math>\epsilon_{O}/k_B=</math> 100.493 K.		<math>r_{\mathrm {OC}}</math> = 1.2869 Å, <math>\sigma_{C}=</math> 2.8137 Å <math>\epsilon_{C}/k_B=</math> 12.3724 K and <math>\sigma_{O}=</math> 2.9755 Å, <math>\epsilon_{O}/k_B=</math> 100.493 K.
	====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.
			====MYVPBMM====
			The Mognetti ''et al.'' model <ref>[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)]</ref>
			<ref>[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)]</ref>
			is a [[Coarse graining\|coarse–grained]] model having either explicit (point)
			quadrupolar interactions or spherically averaged quadrupolar interactions, in conjunction with a single [[Lennard-Jones model \| 12-6 Lennard-Jones site]].
	====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>.

Carl McBride: /* Models */ Added Merker, Engin, Vrabec and Hasse model

2014-05-26T15:48:02Z

Models: Added Merker, Engin, Vrabec and Hasse model

← Older revision		Revision as of 17:48, 26 May 2014
Line 10:		Line 10:
	{\| style="width:80%; height:100px" border="1"		{\| style="width:80%; height:100px" border="1"
	\|-		\|-
	\| 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)		\| 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_B</math> (K)\|\|<math>\sigma_{O-O}</math> (Å)\|\| <math>\epsilon_{O-O}/k_B</math> (K)\|\|<math>\sigma_{C-O}</math> (Å)\|\| <math>\epsilon_{C-O}/k_B</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>.
			====Merker, Engin, Vrabec and Hasse====
			The Merker, Engin, Vrabec and Hasse model
			<ref>[http://dx.doi.org/10.1063/1.3434530 Thorsten Merker, Cemal Engin, Jadran Vrabec and Hans Hasse "Molecular model for carbon dioxide optimized to vapor-liquid equilibria", Journal of Chemical Physics '''132''' 234512 (2010)] </ref>
			consists of three [[Lennard-Jones model \| 12-6 Lennard-Jones sites]] along with a point quadrupole (<math>Q=4.0739</math> DÅ) placed on the carbon site. The model is given by
			<math>r_{\mathrm {OC}}</math> = 1.2869 Å, <math>\sigma_{C}=</math> 2.8137 Å <math>\epsilon_{C}/k_B=</math> 12.3724 K and <math>\sigma_{O}=</math> 2.9755 Å, <math>\epsilon_{O}/k_B=</math> 100.493 K.
	====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 .

Carl McBride: Added the Numeric template

2014-05-26T12:12:39Z

Added the Numeric template

← Older revision		Revision as of 14:12, 26 May 2014
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	[[category:phase diagrams]]		[[category:phase diagrams]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]
			{{Numeric}}