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

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)

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

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