Difference between revisions of "Propane"
Carl McBride (talk  contribs) m (→Virial coefficients: Corrected name of force field) 
Carl McBride (talk  contribs) (→References: Added a recent publication) 

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==Critical properties==  ==Critical properties==  
The [[pressure]], [[temperature]] and density at the [[Critical points critical point]] have been calculated for a [[virial equation of state]] using the [[TraPPE force field TraPPEUA]] [[Force fields  force field]], and are given in Table I of <ref>[http://dx.doi.org/10.1063/1.3486085 Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics '''133''' 104101 (2010)]</ref>.  The [[pressure]], [[temperature]] and density at the [[Critical points critical point]] have been calculated for a [[virial equation of state]] using the [[TraPPE force field TraPPEUA]] [[Force fields  force field]], and are given in Table I of <ref>[http://dx.doi.org/10.1063/1.3486085 Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics '''133''' 104101 (2010)]</ref>.  
+  :{ border="1"  
+    
+   Method  model  <math>T_c</math> (K)  <math>\rho_c</math> (g cm<sup>3</sup>)  
+    
+   [[Gibbs ensemble Monte Carlo GEMC]]<ref>[http://dx.doi.org/10.1021/jp972543+ Marcus G. Martin and J. Ilja Siepmann "Transferable potentials for phase equilibria. 1. Unitedatom description of nalkanes,", The Journal of Physical Chemistry B '''102''', pp. 25692577 (1998)]</ref>  [[TraPPE force field TraPPEUA]]  368  0.221  
+    
+   2<math>\phi</math>MD<ref name="Patel">[http://dx.doi.org/10.1063/1.3528117 Sonal Patel, W. Vincent Wilding, and Richard L. Rowley "The use of twophase molecular dynamics simulations to determine the phase behavior and critical point of propane molecular models", Journal of Chemical Physics '''134''' 024101 (2011)]</ref>  flexible [[TraPPE force field TraPPEUA]]  <math>363 \pm 5</math>  <math>0.219 \pm 0.02</math>  
+    
+   2<math>\phi</math>MD<ref name="Patel"> </ref>  [[TraPPE force field TraPPEUA]]  <math>348 \pm 2</math>  <math>0.216 \pm 0.02</math>  
+    
+   2<math>\phi</math>MD<ref name="Patel"> </ref>  rigid [[TraPPE force field TraPPEUA]]  <math>349 \pm 3</math>  <math>0.225 \pm 0.02</math>  
+  }  
==Virial coefficients==  ==Virial coefficients==  
The virial coefficients [[Second virial coefficient  <math>B_2</math>]]<math>B_6</math> as a function of temperature for the TraPPEUA force field have been tabulated by Schultz and Kofke <ref>[ftp://ftp.aip.org/epaps/journ_chem_phys/EJCPSA6133004034/c3.txt Schultz and Kofke EPAPS data]</ref>.  The virial coefficients [[Second virial coefficient  <math>B_2</math>]]<math>B_6</math> as a function of temperature for the TraPPEUA force field have been tabulated by Schultz and Kofke <ref>[ftp://ftp.aip.org/epaps/journ_chem_phys/EJCPSA6133004034/c3.txt Schultz and Kofke EPAPS data]</ref>.  
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*[http://dx.doi.org/10.1063/1.469939 W.N. Shen and P. A. Monson "Solidfluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics '''103''' pp. 97569762 (1995)]  *[http://dx.doi.org/10.1063/1.469939 W.N. Shen and P. A. Monson "Solidfluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics '''103''' pp. 97569762 (1995)]  
*[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463470 (2003)]  *[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463470 (2003)]  
+  *[http://dx.doi.org/10.1063/1.4978412 Robert Hellmann "Intermolecular potential energy surface and thermophysical properties of propane", Journal of Chemical Physics '''146''' 114304 (2017)]  
+  *[http://dx.doi.org/10.1063/1.4998149 YenChing Ho, YiSiang Wang, and Sheng D. Chao "Molecular dynamics simulations of fluid cyclopropane with MP2/CBSfitted intermolecular interaction potentials", Journal of Chemical Physics '''147''' 064507 (2017)]  
+  
[[category: models]]  [[category: models]]  
[[category: Contains Jmol]]  [[category: Contains Jmol]] 
Latest revision as of 10:37, 5 September 2017
<jmol> <jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>propane.pdb</wikiPageContents> </jmolApplet></jmol> 

Propane (C_{3}H_{8}).
Models[edit]
The NERD parameters are:
Molecule propane 3.857 3.93 102.6 K 45.8 K
Critical properties[edit]
The pressure, temperature and density at the critical point have been calculated for a virial equation of state using the TraPPEUA force field, and are given in Table I of ^{[1]}.
Method model (K) (g cm^{3}) GEMC^{[2]} TraPPEUA 368 0.221 2MD^{[3]} flexible TraPPEUA 2MD^{[3]} TraPPEUA 2MD^{[3]} rigid TraPPEUA
Virial coefficients[edit]
The virial coefficients  as a function of temperature for the TraPPEUA force field have been tabulated by Schultz and Kofke ^{[4]}.
References[edit]
 ↑ Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics 133 104101 (2010)
 ↑ Marcus G. Martin and J. Ilja Siepmann "Transferable potentials for phase equilibria. 1. Unitedatom description of nalkanes,", The Journal of Physical Chemistry B 102, pp. 25692577 (1998)
 ↑ ^{3.0} ^{3.1} ^{3.2} Sonal Patel, W. Vincent Wilding, and Richard L. Rowley "The use of twophase molecular dynamics simulations to determine the phase behavior and critical point of propane molecular models", Journal of Chemical Physics 134 024101 (2011) Cite error: Invalid
<ref>
tag; name "Patel" defined multiple times with different content Cite error: Invalid<ref>
tag; name "Patel" defined multiple times with different content  ↑ Schultz and Kofke EPAPS data
Related reading
 Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics 65 pp. 475486 (1988)
 Sumnesh Gupta, Jiaan Yang and Neil R. Kestner "Computer modeling of liquid propane using threesite potential models", Journal of Chemical Physics 89 pp. 37333741 (1988)
 Søren Toxvaerd "Molecular dynamics calculation of the equation of state of liquid propane", Journal of Chemical Physics 91 pp. 37163720 (1989)
 Carlos Vega and Santiago Lago "Molecular dynamics study of propane using two simple potential models", Journal of Chemical Physics 93 pp. 81718179 (1990)
 W.N. Shen and P. A. Monson "Solidfluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics 103 pp. 97569762 (1995)
 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation 29 pp. 463470 (2003)
 Robert Hellmann "Intermolecular potential energy surface and thermophysical properties of propane", Journal of Chemical Physics 146 114304 (2017)
 YenChing Ho, YiSiang Wang, and Sheng D. Chao "Molecular dynamics simulations of fluid cyclopropane with MP2/CBSfitted intermolecular interaction potentials", Journal of Chemical Physics 147 064507 (2017)