Difference between revisions of "Propane"

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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 |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>.
 
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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|}
 
==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 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>.
 
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>.

Revision as of 13:29, 12 January 2011


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Propane

Propane (C3H8).

Models

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

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

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

Related reading