engleski

The microscopic structure of hot and cold aqueous alcohol mixtures

It is well known that, under ambiant conditions, aqueous alcohol mixtures have a pronounced micro-heterogeneous structure where water and alcohol form locally segregated domains. What happens in colder conditions? How does this micro-heterogeneous structure evolves? By using computer simulations, we investigate the changes in microstructure with temperature and show that it depends both on the topology of the methyl groups and the evolution with temperature of the charge ordering of the charged atomic sites. This evolution with temperature is followed through the static atom-atom distribution functions as well as snasphots from computer simulations and Kirkwood-Buff integrals.

water-methanol mixture ; structure factors ; Kirkwood-Buff integrals ; diffusion coefficient

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