Difference between revisions of "Duh Haymet"

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m (New page: The '''Duh-Haymet''' (Ref. 1) (1995) Padé (3/2) approximation for the Bridge function for the Lennard Jones system is (Eq. 13) <math>B(\gamma^{*})= - \frac{1}{2} \gamma^{*2} \left...)
 
 
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The  '''Duh-Haymet'''  (Ref. 1) (1995) Padé (3/2) approximation for the Bridge function for the [[Lennard Jones]] system is (Eq. 13)
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The  '''Duh-Haymet'''  (Ref. 1) (1995) Padé (3/2) approximation for the [[bridge function]] for the [[Lennard-Jones model |Lennard-Jones]] system is (Eq. 13)
  
  
<math>B(\gamma^{*})= - \frac{1}{2} \gamma^{*2} \left[ \frac{1}{ \left[ 1+ \left( \frac{5\gamma^{*} +11}{7\gamma^{*} +9} \right) \gamma^{*}  \right]} \right]</math>
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:<math>B(\gamma^{*})= - \frac{1}{2} \gamma^{*2} \left[ \frac{1}{ \left[ 1+ \left( \frac{5\gamma^{*} +11}{7\gamma^{*} +9} \right) \gamma^{*}  \right]} \right]</math>
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where (Eq. 10)
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:<math>\left. \gamma^{*}(r) \right.= \gamma (r)  - \beta \Phi_p(r)</math>
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where <math>\Phi_p (r)</math>  is the perturbative (attractive) part of the [[Intermolecular pair potential | pair potential]].
  
where (Eq. 10) <math>\gamma^{*}(r) = \gamma (r)  - \beta \Phi_p(r)</math> where <math>\Phi_p (r)</math>  is the perturbative part of the pair potential
 
(Note: in the [[WCA separation]] for the [[Lennard Jones]] system, the `perturbative part' is the attractive part).
 
  
 
==References==
 
==References==
#[JCP_1995_103_02625]
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#[http://dx.doi.org/10.1063/1.470724    Der-Ming Duh and A. D. J. Haymet "Integral equation theory for uncharged liquids: The Lennard-Jones fluid and the bridge function", Journal of Chemical Physics '''103''' pp. 2625-2633 (1995)]
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[[Category: Integral equations]]

Latest revision as of 19:00, 26 June 2007

The Duh-Haymet (Ref. 1) (1995) Padé (3/2) approximation for the bridge function for the Lennard-Jones system is (Eq. 13)


B(\gamma^{*})= - \frac{1}{2} \gamma^{*2} \left[ \frac{1}{ \left[ 1+ \left( \frac{5\gamma^{*} +11}{7\gamma^{*} +9} \right) \gamma^{*}  \right]} \right]

where (Eq. 10)

\left. \gamma^{*}(r) \right.= \gamma (r)  - \beta \Phi_p(r)

where \Phi_p (r) is the perturbative (attractive) part of the pair potential.


References[edit]

  1. Der-Ming Duh and A. D. J. Haymet "Integral equation theory for uncharged liquids: The Lennard-Jones fluid and the bridge function", Journal of Chemical Physics 103 pp. 2625-2633 (1995)