Naslov
The microscopic structure of hot and cold aqueous alcohol mixtures

Autori
Požar, Martina ; Lovrinčević, Bernarda ; Zoranić, Larisa ; Sokolić, Franjo ; Teboul, Victor ; Perera, Aurélien

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
WaterX - Exotic properties of water under extreme conditions / - , 2016

Skup
WaterX - Exotic properties of water under extreme conditions

Mjesto i datum
Nica, Francuska, 14.07.2016. - 16.07.2016

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

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

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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