We investigate the ability of the reference hypernetted-chain integral equation to describe the phase diagram of square-well fluids with four different ranges of attraction. Comparison of our results with simulation data shows that the theory is able to reproduce with fairly good accuracy a significant part of the coexistence curve, provided an extrapolation procedure is used to circumvent the well-known pathologies of the pseudo-spinodal line, which are more severe at reduced width of the attractive well. The method provides a useful approach for a quick assessment of the location of the liquid-vapor coexistence curve in this kind of fluid and serves as a check for the more complex problem of anisotropic ``patchy'' square-well molecules.

Liquid-vapor coexistence in square-well fluids: an RHNC study

GIACOMETTI, Achille;
2009-01-01

Abstract

We investigate the ability of the reference hypernetted-chain integral equation to describe the phase diagram of square-well fluids with four different ranges of attraction. Comparison of our results with simulation data shows that the theory is able to reproduce with fairly good accuracy a significant part of the coexistence curve, provided an extrapolation procedure is used to circumvent the well-known pathologies of the pseudo-spinodal line, which are more severe at reduced width of the attractive well. The method provides a useful approach for a quick assessment of the location of the liquid-vapor coexistence curve in this kind of fluid and serves as a check for the more complex problem of anisotropic ``patchy'' square-well molecules.
2009
107
File in questo prodotto:
File Dimensione Formato  
Giacometti_Mol_Phys_09.pdf

non disponibili

Tipologia: Documento in Post-print
Licenza: Accesso chiuso-personale
Dimensione 266.52 kB
Formato Adobe PDF
266.52 kB Adobe PDF   Visualizza/Apri

I documenti in ARCA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10278/30200
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 18
  • ???jsp.display-item.citation.isi??? 18
social impact