Microstructure of neat alcohols.
Formation of microstructure in homogeneous associated liquids is analyzed through the density-density pair correlation functions, both in direct and reciprocal space, as well as an effective local one-body density function. This is illustrated through a molecular dynamics study of two neat alcohols, namely, methanol and tert-butanol, which have a rich microstructure: chainlike molecular association for the former and micellelike for the latter. The relation to hydrogen bonding interaction is demonstrated. The apparent failure to find microstructure in water--a stronger hydrogen bonding liquid--with the same tools is discussed.
Laboratoire de Physique Théorique de la Matière Condensée (UMR CNRS 1600), Université Pierre et Marie Curie, 4 Place Jussieu, F75252, Paris cedex 05, France.
Aurélien
A
Perera
Franjo
F
Sokolić
Larisa
L
Zoranić