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Concentration fluctuations and microheterogeneity in aqueous amide mixtures

Zoranić, Larisa; Mazighi, Redha; Sokolić, Franjo; Perera, Aurélien
Concentration fluctuations and microheterogeneity in aqueous amide mixtures // Journal of Chemical Physics, 130 (2009), 12; 124315-1 (međunarodna recenzija, članak, znanstveni)

Concentration fluctuations and microheterogeneity in aqueous amide mixtures

Zoranić, Larisa ; Mazighi, Redha ; Sokolić, Franjo ; Perera, Aurélien

Journal of Chemical Physics (0021-9606) 130 (2009), 12; 124315-1

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

Ključne riječi
Concentration fluctuations; microheterogeneity; aqueous amide

The relationship between concentration fluctuations and the microheterogeneous status of aqueous amide mixtures is addressed through the molecular dynamics study of three different amides, namely, formamide, N-methylformamide, and dimethylformamide. The computer simulations provide structural evidence that these mixtures exhibit considerable microheterogeneity, in apparent contrast to the experimentally obtained Kirkwood– Buff integrals which indicate that these mixtures should be near ideal. This contradiction is addressed by distinguishing microheterogeneity from concentration fluctuations. The former is the result of mixing H-bonding species under specific constraints due to various bonding possibilities between the molecules, while the second is related to the average relative distribution of the molecules. The relationship between these two different quantities is analyzed and illustrated in terms of the partial site-site structure factors. Small wave-number prepeaks relate to the microheterogeneity while zero wave-number value relates to the concentration fluctuations. A simple analytical statistical model for the microheterogeneity is formulated, which allows to discuss the small wave-number behavior of these structure factors in terms of the kinetics of the transient cluster formation, as observed in the computer 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

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