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Pregled bibliografske jedinice broj: 822547

Repulsive core-soft models for binary aqueous mixtures


Kežić-Lovrinčević, Bernarda; Dartois, Stephane; Perera, Aurelien
Repulsive core-soft models for binary aqueous mixtures // Molecular physics, 113 (2015), 9-10; 1108-1118 doi:10.1080/00268976.2015.1005189 (međunarodna recenzija, članak, znanstveni)


Naslov
Repulsive core-soft models for binary aqueous mixtures

Autori
Kežić-Lovrinčević, Bernarda ; Dartois, Stephane ; Perera, Aurelien

Izvornik
Molecular physics (0026-8976) 113 (2015), 9-10; 1108-1118

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Aqueous mixtures; core-soft model; simulations; integral equations; micro-structure

Sažetak
A model for aqueous mixtures, consisting of core- softened water together with a soft-core or core- softened solute, is shown to represent a minimal molecular model for hydrophilic aqueous mixtures. In spite of having purely repulsive interactions, this model is able to produce Kirkwood–Buff integrals very similar to that of the real hydrophilic aqueous mixtures. Monte Carlo simulations and integral equation study of this model are in better agreement between them when entropic effects are predominant. It is intriguing that the entropic effect of purely repulsive interactions capture better hydrophilic effects rather than the hydrophobic ones. The interplay between the concentration fluctuations and the intrinsic structural micro-heterogeneity of these systems help clarifying some of these issues.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA


Projekt / tema
177-1770508-0480 - Struktura, međudjelovanja i prijenos u vodenim otopinama s primjenama (Franjo Sokolić, )

Ustanove
Prirodoslovno-matematički fakultet, Split

Autor s matičnim brojem:
Bernarda Lovrinčević, (317322)

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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