engleski

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.

microstructure; neat alcohols; MD study

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