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Journal Articles Surface and Coatings Technology Year : 2007

Microstructure of neat alcohols : a molecular dynamics study

Abstract

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. ©2007 American Institute of Physics
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hal-00267222 , version 1 (26-03-2008)

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L. Zoranic, F. Sokolic, A. Perea. Microstructure of neat alcohols : a molecular dynamics study. Surface and Coatings Technology, 2007, 201, pp.7432-7440. ⟨10.1063/1.2753482⟩. ⟨hal-00267222⟩
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