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Pregled bibliografske jedinice broj: 637413

A model for molecular emulsions : Water and "weak water" mixtures

Kežić, Bernarda; Mazighi, Reda; Perera Aurelien
A model for molecular emulsions : Water and "weak water" mixtures // Physica. A, Statistical mechanics and its applications, 392 (2013), 4; 567-582 doi:10.1016/j.physa.2012.10.027 (međunarodna recenzija, članak, znanstveni)

A model for molecular emulsions : Water and "weak water" mixtures

Kežić, Bernarda ; Mazighi, Reda ; Perera Aurelien

Physica. A, Statistical mechanics and its applications (0378-4371) 392 (2013), 4; 567-582

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

Ključne riječi
Aqueous mixtures; water models; micro-heterogeneity

The SPC/E water model is mixed with three "weaker" versions of it, obtained by reducing the initial partial charges by multiplicative factors of 1/3, 2/3 and 4/5, respectively, while keeping the same diameter as water, and adjusting only the energy parameters such as to keep each neat substance in a dense liquid phase under ambient conditions. These models cover the observed behaviour of many realistic aqueous mixtures, ranging from demixing (the 1/3 model) to fully mixed hydrophobic-like (2/3) or hydrophilic-like (4/5) situations, the latter both showing strong and weak micro-heterogeneity, respectively. The simulations show that micro-segregation arises even when all constituents have the same length scale, under the sole influence of hydrogen bonding interactions. However, this micro-heterogeneity itself introduces a second length scale by producing domain oscillations in the distribution functions in the nanometer range, that can be captured by making a formal analogy with micro-emulsions. This approach explains the origin of the anomalously large Kirkwood–Buff integrals, often obtained in simulations of realistic aqueous mixtures, as a transient behaviour in the domain range. The analogy can be used to calculate the correct integrals by accounting for domain statistics, without the need to perform expensive large scale simulations.

Izvorni jezik

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