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.
Zoranić
Larisa
L
Laboratoire de Physique Théorique de la Matiére Condensée (UMR CNRS 7600), Université Pierre et Marie Curie, 4 Place Jussieu, F75252 Paris, Cedex 05, France.
Sokolić
Franjo
F
Perera
Aurélien
A