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Microstructure of neat alcohols: A molecular dynamics study

Zoranić, Larisa; Sokolić, Franjo; Perera, Aurélien
Microstructure of neat alcohols: A molecular dynamics study // The Journal of Chemical Physics, 127 (2007), 2; 024502-10 (međunarodna recenzija, članak, znanstveni)

Microstructure of neat alcohols: A molecular dynamics study

Zoranić, Larisa ; Sokolić, Franjo ; Perera, Aurélien

The Journal of Chemical Physics (0021-9606) 127 (2007), 2; 024502-10

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

Ključne riječi
Microstructure; neat alcohols; MD study

Neat methanol and tert-butanol are studied by molecular dynamics with the focus on the microstructure of these two alcohols. The site-site radial distribution functions, the corresponding structure factors, and an effective local one-body density function are shown to be the appropriate statistical quantities that point in a complementary manner towards the same microstructure for any given liquid. Methanol is found to be a weakly associated liquid forming various chainlike patterns open and closed while tert-butanol is almost entirely associated and forms micellelike primary pattern. The presence of stable local microheterogeneity within homogeneous disordered phase appears as a striking feature of these liquids. The absence of any such apparent clustering in water-a stronger hydrogen bonding liquid-through the same two statistical quantities is analyzed.

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