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Density and energy distribution in water and organic solvents: a Molecular Dynamics study


Zoranić, Larisa; Sokolić, Franjo; Perera, Aurélien
Density and energy distribution in water and organic solvents: a Molecular Dynamics study // Journal of Molecular Liquids, 136 (2007), 3; 199-205 (međunarodna recenzija, članak, znanstveni)


Naslov
Density and energy distribution in water and organic solvents: a Molecular Dynamics study

Autori
Zoranić, Larisa ; Sokolić, Franjo ; Perera, Aurélien

Izvornik
Journal of Molecular Liquids (0167-7322) 136 (2007), 3; 199-205

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

Ključne riječi
Kirkwood-Buff integrals; density fluctuation; MD study

Sažetak
The density fluctuations in simulated neat water, methanol and acetone are studied from the radial and site-site distribution functions, as well as the corresponding energy distribution functions. The comparison of the running integrals of these two quantities allows to elucidate the peculiarities of each system in what concerns the infuence of the local hydrogen bonding on the microheterogeneity of the system. It is shown that the correlations beyond the first neighbours reproduce accurately the density fluctuations, despite the constant-N simulation constraint, and match the experimental value for all models and systems studied herein.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

Napomena
EMLG/JMLG 2006, Barcelona, Spain 2006, Edited by Elvira Guardia



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