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{{Stub-general}}
 
{{Stub-general}}
In the '''united-atom model''' the <math>CH_2</math><math>CH_3</math> and <math>CH_4</math> units
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In the '''united-atom model''' the <math>CH_2</math> and <math>CH_3</math> units
 
are treated as one unified interaction site (hence ''united-atom''), i.e. the hydrogen atoms are incorporated within  
 
are treated as one unified interaction site (hence ''united-atom''), i.e. the hydrogen atoms are incorporated within  
 
the carbon atoms and are not expressed explicitly. Many [[force fields]]
 
the carbon atoms and are not expressed explicitly. Many [[force fields]]
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14 hydrogen atoms. A fully-atomistic model of ''n''-hexane would  
 
14 hydrogen atoms. A fully-atomistic model of ''n''-hexane would  
 
require 20 interaction sites. Using the united-atom approximation, this reduces to  
 
require 20 interaction sites. Using the united-atom approximation, this reduces to  
two <math>CH_3</math> sites and four <math>CH_2</math> sites, a significant reduction. The interaction sites are usually parametrised [[Lennard-Jones model | Lennard-Jones potentials]].
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two <math>CH_3</math> sites and four <math>CH_2</math> sites, a significant reduction.
 
==Justification==
 
==Justification==
 
==Parameters==
 
==Parameters==
 
==References==
 
==References==
<references/>
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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)]
;Related reading
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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/10.1080/00268978800101181 Rolf Lustig and William A. Steele "On the thermodynamics of liquid propane", Molecular Physics '''65''' pp. 475-486 (1988)]
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#[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/10.1063/1.454894 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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#[http://dx.doi.org/10.1063/1.458709 Søren Toxvaerd "Molecular dynamics calculation of the equation of state of alkanes", Journal of Chemical Physics '''93''' pp. 4290-4295 (1990)]
*[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/10.1063/1.458709 Søren Toxvaerd "Molecular dynamics calculation of the equation of state of alkanes", Journal of Chemical Physics '''93''' pp. 4290-4295 (1990)]
 
*[http://dx.doi.org/10.1063/1.4983406 Richard A. Messerly, Thomas A. Knotts IV, and W. Vincent Wilding "Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for n-alkanes", Journal of Chemical Physics '''146''' 194110 (2017)]
 
 
 
 
 
 
[[Category: Models]]
 
[[Category: Models]]

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