Difference between revisions of "Propane"

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{{Jmol_general|propane.pdb|Propane}}
 
{{Jmol_general|propane.pdb|Propane}}
'''Propane''' (C<sub>3</sub>H<sub>8</sub>). The [[NERD]] parameters are:  
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'''Propane''' (C<sub>3</sub>H<sub>8</sub>).  
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==Models==
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The [[NERD]] parameters are:  
 
:{| border="1"
 
:{| border="1"
 
|-  
 
|-  
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| [[propane]] || 3.857 <math>\mathrm{\AA}</math> || 3.93 <math>\mathrm{\AA}</math> || 102.6 K || 45.8 K
 
| [[propane]] || 3.857 <math>\mathrm{\AA}</math> || 3.93 <math>\mathrm{\AA}</math> || 102.6 K || 45.8 K
 
|}
 
|}
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==Critical properties==
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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 |TraPPE-UA]] [[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>.
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:{| border="1"
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|-
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| Method || model || <math>T_c</math> (K) ||  <math>\rho_c</math> (g cm<sup>-3</sup>)
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|-
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| [[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. United-atom description of n-alkanes,", The Journal of Physical Chemistry B '''102''', pp. 2569-2577 (1998)]</ref> || [[TraPPE force field |TraPPE-UA]] || 368 || 0.221
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|-
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| 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 two-phase 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 |TraPPE-UA]] || <math>363 \pm 5</math> || <math>0.219 \pm 0.02</math>
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|-
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| 2<math>\phi</math>MD<ref name="Patel"> </ref> || [[TraPPE force field |TraPPE-UA]] || <math>348 \pm 2</math> || <math>0.216 \pm 0.02</math>
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|-
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| 2<math>\phi</math>MD<ref name="Patel"> </ref> || rigid [[TraPPE force field |TraPPE-UA]] || <math>349 \pm 3</math> || <math>0.225 \pm 0.02</math>
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|}
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==Virial coefficients==
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The virial coefficients [[Second virial coefficient | <math>B_2</math>]]-<math>B_6</math> as a function of temperature for the TraPPE-UA force field have been tabulated by Schultz and Kofke <ref>[ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-133-004034/c3.txt Schultz and Kofke EPAPS data]</ref>.
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==References==
 
==References==
#[http://dx.doi.org/10.1080/00268978800101181 Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics '''65''' pp. 475-486 (1988)]
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<references/>
#[http://dx.doi.org/10.1063/1.454894 Sumnesh Gupta,    Jia-an Yang and Neil R. Kestner "Computer modeling of liquid propane using three-site potential models", Journal of Chemical Physics '''89''' pp. 3733-3741 (1988)]
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'''Related reading'''
#[http://dx.doi.org/10.1063/1.456853 Søren Toxvaerd "Molecular dynamics calculation of the equation of state of liquid propane", Journal of Chemical Physics '''91''' pp. 3716-3720 (1989)]
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*[http://dx.doi.org/10.1080/00268978800101181 Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics '''65''' pp. 475-486 (1988)]
#[http://dx.doi.org/10.1063/1.459295 Carlos Vega and Santiago Lago "Molecular dynamics study of propane using two simple potential models", Journal of Chemical Physics '''93''' pp. 8171-8179 (1990)]
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*[http://dx.doi.org/10.1063/1.454894 Sumnesh Gupta,    Jia-an Yang and Neil R. Kestner "Computer modeling of liquid propane using three-site potential models", Journal of Chemical Physics '''89''' pp. 3733-3741 (1988)]
#[http://dx.doi.org/10.1063/1.469939 W.-N. Shen and P. A. Monson "Solid-fluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics '''103''' pp. 9756-9762 (1995)]
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*[http://dx.doi.org/10.1063/1.456853 Søren Toxvaerd "Molecular dynamics calculation of the equation of state of liquid propane", Journal of Chemical Physics '''91''' pp. 3716-3720 (1989)]
#[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. 463-470 (2003)]
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*[http://dx.doi.org/10.1063/1.459295 Carlos Vega and Santiago Lago "Molecular dynamics study of propane using two simple potential models", Journal of Chemical Physics '''93''' pp. 8171-8179 (1990)]
 +
*[http://dx.doi.org/10.1063/1.469939 W.-N. Shen and P. A. Monson "Solid-fluid equilibrium in a nonlinear hard sphere triatomic model of propane", Journal of Chemical Physics '''103''' pp. 9756-9762 (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. 463-470 (2003)]
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*[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)]
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*[http://dx.doi.org/10.1063/1.4998149 Yen-Ching Ho, Yi-Siang Wang, and Sheng D. Chao "Molecular dynamics simulations of fluid cyclopropane with MP2/CBS-fitted intermolecular interaction potentials", Journal of Chemical Physics '''147''' 064507 (2017)]
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[[category: models]]
 
[[category: models]]
 
[[category: Contains Jmol]]
 
[[category: Contains Jmol]]

Latest revision as of 10:37, 5 September 2017


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Propane

Propane (C3H8).

Models[edit]

The NERD parameters are:

Molecule \sigma_{\mathrm {CH}_3} \sigma_{\mathrm {CH}_2} \epsilon_{\mathrm {CH}_3} \epsilon_{\mathrm {CH}_2}
propane 3.857 \mathrm{\AA} 3.93 \mathrm{\AA} 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 TraPPE-UA force field, and are given in Table I of [1].

Method model T_c (K) \rho_c (g cm-3)
GEMC[2] TraPPE-UA 368 0.221
2\phiMD[3] flexible TraPPE-UA 363 \pm 5 0.219 \pm 0.02
2\phiMD[3] TraPPE-UA 348 \pm 2 0.216 \pm 0.02
2\phiMD[3] rigid TraPPE-UA 349 \pm 3 0.225 \pm 0.02

Virial coefficients[edit]

The virial coefficients B_2-B_6 as a function of temperature for the TraPPE-UA force field have been tabulated by Schultz and Kofke [4].

References[edit]

Related reading