Naslov
Evolution of the micro-structure of aqueous alcohol mixtures with cooling

Autori
Požar, Martina ; Perera, Aurélien

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

Izvornik
Joint EMLG/JMLG meeting 2017 - book of abstracts / Kantorovich, Sofia ; Sega, Marcello - , 2017, 95-95

Skup
Joint EMLG/JMLG meeting 2017.

Mjesto i datum
Beč, Austrija, 10.09.2017. - 14.09.2017

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
computer-simulations, aqueous-ethanol, aqueous-tbutanol, temperature-dependence

Sažetak
Under ambient conditions, aqueous alcohol mixtures have a pronounced micro-heterogeneous structure where water and alcohol form locally segregated domains [1] . In this study, we look into the properties of aqueous ethanol and tert-butanol mixtures for temperatures below room temperature, from T=250K to T=150K, by means of computer simulations. We follow the evolution of micro-segregation and concentration fluctuations through the static atom-atom distribution functions and Kirkwood-Buff integrals. Similar to our recent study of aqueous methanol mixtures [2], we find that concentration fluctuations tend to decrease while micro-segregation becomes more specific, especially in the case of water which forms short chain-like clusters, instead of large domains at higher temperatures. [1] Dixit et al., Nature 416, 829-832 (2002) [2] Požar et al., J. Chem. Phys. 145, 144502 (2016)

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA