Naslov
Microstructure of neat alcohols: a molecular dynamics study

Autori
Zoranić, Larisa ; Sokolić, Franjo ; Perera, Aurélien

Izvornik
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

Sažetak
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
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA