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Pregled bibliografske jedinice broj: 843192

The microscopic structure of cold aqueous methanol mixtures


Požar, Martina; Kerasidou, Ariadni; Lovrinčević, Bernarda; Zoranić, Larisa; Mijaković, Marijana; Primorac, Tomislav; Sokolić, Franjo; Teboul, Victor; Perera, Aurélien
The microscopic structure of cold aqueous methanol mixtures // The Journal of chemical physics, 145 (2016), 144502, 10 doi:10.1063/1.4964487 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 843192 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
The microscopic structure of cold aqueous methanol mixtures

Autori
Požar, Martina ; Kerasidou, Ariadni ; Lovrinčević, Bernarda ; Zoranić, Larisa ; Mijaković, Marijana ; Primorac, Tomislav ; Sokolić, Franjo ; Teboul, Victor ; Perera, Aurélien

Izvornik
The Journal of chemical physics (0021-9606) 145 (2016); 144502, 10

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

Ključne riječi
microheterogeneity ; molecular dynamics ; aqueous mixtures ; methanol ; static properties ; diffusion

Sažetak
The evolution of the micro-segregated structure of aqueous methanol mixtures, in the temperature range 300 K-120 K, is studied with computer simulations, from the static structural point of view. The structural heterogeneity of water is reinforced at lower temperatures, as witnessed by a pre-peak in the oxygen-oxygen structure factor. Water tends to form predominantly chain-like clusters at lower temperatures and smaller concentrations. Methanol domains have essentially the same chain-like cluster structure as the pure liquid at high concentrations and becomes monomeric at smaller ones. Concentration fluctuations decrease with temperature, leading to quasi- ideal Kirkwood-Buff integrals, despite the enhanced molecular interactions, which we interpret as the signature of non-interacting segregated water and methanol clusters. This study throws a new light on the nature of the micro-heterogeneous structure of this mixture: the domain segregation is essentially based on the appearance of linear water clusters, unlike other alcohol aqueous mixtures, such as with propanol or butanol, where the water domains are more bulky.

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA


Projekti:
HRZZ-UIP-2013-11-4514 - Formacija i destrukcija domena u vodenim otopinama (MS-FORMDES) (Zoranić, Larisa, HRZZ - UIP-2013-11) ( POIROT)

Ustanove:
Prirodoslovno-matematički fakultet, Split

Citiraj ovu publikaciju:

Požar, Martina; Kerasidou, Ariadni; Lovrinčević, Bernarda; Zoranić, Larisa; Mijaković, Marijana; Primorac, Tomislav; Sokolić, Franjo; Teboul, Victor; Perera, Aurélien
The microscopic structure of cold aqueous methanol mixtures // The Journal of chemical physics, 145 (2016), 144502, 10 doi:10.1063/1.4964487 (međunarodna recenzija, članak, znanstveni)
Požar, M., Kerasidou, A., Lovrinčević, B., Zoranić, L., Mijaković, M., Primorac, T., Sokolić, F., Teboul, V. & Perera, A. (2016) The microscopic structure of cold aqueous methanol mixtures. The Journal of chemical physics, 145, 144502, 10 doi:10.1063/1.4964487.
@article{article, author = {Po\v{z}ar, Martina and Kerasidou, Ariadni and Lovrin\v{c}evi\'{c}, Bernarda and Zorani\'{c}, Larisa and Mijakovi\'{c}, Marijana and Primorac, Tomislav and Sokoli\'{c}, Franjo and Teboul, Victor and Perera, Aur\'{e}lien}, year = {2016}, pages = {10}, DOI = {10.1063/1.4964487}, chapter = {144502}, keywords = {microheterogeneity, molecular dynamics, aqueous mixtures, methanol, static properties, diffusion}, journal = {The Journal of chemical physics}, doi = {10.1063/1.4964487}, volume = {145}, issn = {0021-9606}, title = {The microscopic structure of cold aqueous methanol mixtures}, keyword = {microheterogeneity, molecular dynamics, aqueous mixtures, methanol, static properties, diffusion}, chapternumber = {144502} }
@article{article, author = {Po\v{z}ar, Martina and Kerasidou, Ariadni and Lovrin\v{c}evi\'{c}, Bernarda and Zorani\'{c}, Larisa and Mijakovi\'{c}, Marijana and Primorac, Tomislav and Sokoli\'{c}, Franjo and Teboul, Victor and Perera, Aur\'{e}lien}, year = {2016}, pages = {10}, DOI = {10.1063/1.4964487}, chapter = {144502}, keywords = {microheterogeneity, molecular dynamics, aqueous mixtures, methanol, static properties, diffusion}, journal = {The Journal of chemical physics}, doi = {10.1063/1.4964487}, volume = {145}, issn = {0021-9606}, title = {The microscopic structure of cold aqueous methanol mixtures}, keyword = {microheterogeneity, molecular dynamics, aqueous mixtures, methanol, static properties, diffusion}, chapternumber = {144502} }

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
  • MEDLINE


Citati:





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