Microstructure of neat alcohols: a molecular dynamics study (CROSBI ID 133640)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Zoranić, Larisa ; Sokolić, Franjo ; Perera, Aurélien
engleski
Microstructure of neat alcohols: a molecular dynamics 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.
microstructure ; neat alcohols ; MD study
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Podaci o izdanju
127 (2)
2007.
024502
10
objavljeno
0021-9606
1089-7690
10.1063/1.2753482