Propane: Difference between revisions

Revision as of 13:29, 12 January 2011

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Propane

Propane (C₃H₈).

Models

The NERD parameters are:

Molecule	$\sigma _{\mathrm {CH} _{3}}$	$\sigma _{\mathrm {CH} _{2}}$	Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \epsilon_{\mathrm {CH}_3}}	Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \epsilon_{\mathrm {CH}_2}}
propane	3.857 Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \mathrm{\AA}}	3.93 Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \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	Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle T_c} (K)	Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle \rho _{c}} (g cm^-3)
GEMC^[2]	TraPPE-UA	368	0.221
2Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \phi} MD^[3]	flexible TraPPE-UA	Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 363 \pm 5}	Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 0.219 \pm 0.02}
2Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \phi} MD^[3]	TraPPE-UA	Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 348 \pm 2}	Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 0.216 \pm 0.02}
2Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \phi} MD^[3]	rigid TraPPE-UA	Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 349 \pm 3}	Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 0.225 \pm 0.02}

Virial coefficients

The virial coefficients Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 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

[1] Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics 133 104101 (2010)

[2] 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)

[Patel-3] 3.0 ^3.1 ^3.2 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)

[4] Schultz and Kofke EPAPS data

[1]

[2]

[3]

[4]

@@ Line 11: / Line 11: @@
 ==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>.
+:{| 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. 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
+|-
+| 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>
+|-
+| 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>
+|-
+| 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>
+|}
 ==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>.