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Structural changes in ethanol–water mixtures: ultrasonics, Brillouin scattering and molecular dynamics studies


Asenbaum, Augustinus; Pruner, Cristian; Emmerich, Wilhelm; Mijaković, Marijana; Zoranić, Larisa; Sokolić, Franjo; Kežić, Bernarda; Perera, Aurelien
Structural changes in ethanol–water mixtures: ultrasonics, Brillouin scattering and molecular dynamics studies // Vibrational spectroscopy, 60 (2012), 102-106 doi:10.1016/j.vibspec.2011.10.015 (međunarodna recenzija, članak, znanstveni)


Naslov
Structural changes in ethanol–water mixtures: ultrasonics, Brillouin scattering and molecular dynamics studies

Autori
Asenbaum, Augustinus ; Pruner, Cristian ; Emmerich, Wilhelm ; Mijaković, Marijana ; Zoranić, Larisa ; Sokolić, Franjo ; Kežić, Bernarda ; Perera, Aurelien

Izvornik
Vibrational spectroscopy (0924-2031) 60 (2012); 102-106

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Water; ethanol–water mixtures; ultrasonics; Brillouin scattering; sound dispersion; molecular dynamics

Sažetak
Mixing of two hydrogen-bonded liquids may lead to significant composition dependent changes of liquid microscopic structure, which in turn will be reflected by changes of the corresponding thermodynamic, thermophysical and spectroscopic properties. For the liquid system {;xEtOHC2H5OH + (1–xEtOH)H2O}; at ambient temperatures and pressures, we show that major structural rearrangements occur in the composition range 0.15 < xEtOH < 0.20, where xEtOH denotes the ethanol mole fraction. Most interestingly, in this region, the excess enthalpy shows a minimum, the excess heat capacity at constant pressure shows a maximum, and both the ultrasonic speed and the hypersonic speed exhibit a maximum. In fact, molecular dynamics (MD) simulation results indicate the saturation of ethanol clustering in this low ethanol mole fraction region. The corresponding change of structural/vibrational dynamics is detected by Brillouin scattering, i. e. it is reflected by the observed sound dispersion in the composition region 0.15 < xEtOH < 0.65, where simulations show micro-segregated distributions of water and ethanol domains that form a bi-continuous mixture. At larger ethanol mole fractions, we found chain-like hydrogen-bonded water clusters.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

Napomena
Selected Papers from the 6th International Conference on Advanced Vibrational Spectroscopy (ICAVS-6) and Two-Dimensional Correlation Spectroscopy (2DCOS-6) ; Sonoma County, CA, USA, 09.–17.06.2011. ; Curtis Marcott, Franklin E. Barton, David Himmelsbach (ur.).



POVEZANOST RADA


Projekt / tema
177-1770508-0480 - Struktura, međudjelovanja i prijenos u vodenim otopinama s primjenama (Franjo Sokolić, )

Ustanove
Prirodoslovno-matematički fakultet, Split

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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