We report extensive calculations, based on the modified hypernetted chain (MHNC) theory, on the hierarchical reference theory (HRT), and on Monte Carlo simulations, of thermodynamical, structural and phase coexistence properties of symmetric binary hard-core Yukawa mixtures (HCYM) with attractive interactions at equal species concentration. The obtained results are throughout compared with those available in the literature for the same systems. It turns out that the MHNC predictions for thermodynamic and structural quantities are quite accurate in comparison with the MC data. The HRT is equally accurate for thermodynamics, and slightly less accurate for structure. Liquid-vapor (LV) and liquid–liquid (LL) consolute coexistence conditions as emerging from simulations, are also highly satisfactorily reproduced by both the MHNC and HRT for relatively long ranged potentials. When the potential range reduces, the MHNC faces problems in determining the LV binodal line; however, the LL consolute line and the critical end point (CEP) temperature and density turn out to be still satisfactorily predicted within this theory. The HRT also predicts with good accuracy the CEP position. The possibility of employing liquid state theories HCYM for the purpose of reliably determining phase equilibria in multicomponent colloidal fluids of current technological interest, is discussed.

Theory and computer simulation of hard-core Yukawa mixtures : thermodynamical, structural and phase coexistence properties [Corrigendum: Theory and computer simulation of hard-core Yukawa mixtures: thermodynamical, structural and phase coexistence properties] / A. Mkanya, G. Pellicane, D. Pini, C. Caccamo. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 1361-648X. - 29(2017 Sep 13), pp. 365102.1-365102.12.

Theory and computer simulation of hard-core Yukawa mixtures : thermodynamical, structural and phase coexistence properties [Corrigendum: Theory and computer simulation of hard-core Yukawa mixtures: thermodynamical, structural and phase coexistence properties]

D. Pini
Penultimo
;
2017

Abstract

We report extensive calculations, based on the modified hypernetted chain (MHNC) theory, on the hierarchical reference theory (HRT), and on Monte Carlo simulations, of thermodynamical, structural and phase coexistence properties of symmetric binary hard-core Yukawa mixtures (HCYM) with attractive interactions at equal species concentration. The obtained results are throughout compared with those available in the literature for the same systems. It turns out that the MHNC predictions for thermodynamic and structural quantities are quite accurate in comparison with the MC data. The HRT is equally accurate for thermodynamics, and slightly less accurate for structure. Liquid-vapor (LV) and liquid–liquid (LL) consolute coexistence conditions as emerging from simulations, are also highly satisfactorily reproduced by both the MHNC and HRT for relatively long ranged potentials. When the potential range reduces, the MHNC faces problems in determining the LV binodal line; however, the LL consolute line and the critical end point (CEP) temperature and density turn out to be still satisfactorily predicted within this theory. The HRT also predicts with good accuracy the CEP position. The possibility of employing liquid state theories HCYM for the purpose of reliably determining phase equilibria in multicomponent colloidal fluids of current technological interest, is discussed.
hard-core Yukawa; binary mixtures; theory; computer simulation
Settore FIS/03 - Fisica della Materia
13-set-2017
Article (author)
File in questo prodotto:
File Dimensione Formato  
mixyuk.pdf

accesso riservato

Descrizione: Articolo principale
Tipologia: Publisher's version/PDF
Dimensione 1.86 MB
Formato Adobe PDF
1.86 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
mixyuk_corr.pdf

accesso riservato

Descrizione: Corrigendum
Tipologia: Publisher's version/PDF
Dimensione 187.34 kB
Formato Adobe PDF
187.34 kB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

I documenti in IRIS 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/2434/522770
Citazioni
  • ???jsp.display-item.citation.pmc??? 0
  • Scopus 3
  • ???jsp.display-item.citation.isi??? 4
social impact