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Pregled bibliografske jedinice broj: 598472

Revisiting aqueous-acetone mixtures through the concept of molecular emulsions

Kežić, Bernarda; Perera, Aurelien
Revisiting aqueous-acetone mixtures through the concept of molecular emulsions // The Journal of chemical physics, 137 (2012), 134502-1 doi:10.1063/1.4755816 (međunarodna recenzija, članak, znanstveni)

Revisiting aqueous-acetone mixtures through the concept of molecular emulsions

Kežić, Bernarda ; Perera, Aurelien

The Journal of chemical physics (0021-9606) 137 (2012); 134502-1

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

Ključne riječi
Micro-heterogeneity; molecular dynamics simulation; aqueous-acetone mixtures

Aqueous acetone mixtures represent a good example of perfectly miscible liquids in reality, and that hard to mix in silico. This is related to a key problem in molecular simulations, which is to distin- guish between strongly micro-segregated mixtures from phase-separated ones. The Kirkwood-Buff integrals of in silico aqueous mixtures are often found to be dramatically higher than the experimen- tal ones, hinting at a possible underlying phase separation. This is the case for many combinations of the force field models chosen for water or for acetone. Herein, we demonstrate, through a proper handling of the tail of the correlation functions, that these high values of the Kirkwood-Buff integrals represent in fact a transient regime within the segregated spatial domains, and that they asymptoti- cally settle down to values in much better agreement with the experimental ones. The concept central to this new approach is that of molecular emulsions, where the long range part of the correlations is modulated by the micro-segregated domains, and that it is necessary to take into this modulation in order to recover the correct thermodynamical properties.

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Znanstvena područja


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

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