The influence of binary mixtures' structuring on the calculation of Kirkwood-Buff integrals: A molecular dynamics study

Autor: Franjo Sokolić, Larisa Zoranić, Martina Požar, Tomislav Primorac

The Kirkwood-Buff integrals (KBIs) provide a link between structuring on an atomic scale accessed by simulations and thermodynamics, which makes it a powerful tool for bridging the gap between microscopic and macroscopic quantities. Here we present t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2bcb4b807ca1284c2f507f093d0ae5b7
https://www.bib.irb.hr/1102820

Methanol-ethanol 'ideal' mixtures as a test ground for the computation of Kirkwood-Buff integrals

Autor: Aurélien Perera, Isham Le Tenoux-Rachidi, Franjo Sokolić, Martina Požar, Bernarda Lovrinčević, Adrien Bella

Publikováno v: Journal of Molecular Liquids
Journal of Molecular Liquids, Elsevier, 2019, 293, pp.111447. ⟨10.1016/j.molliq.2019.111447⟩

International audience; Mixtures of 1-alkanols are a textbook example of the concept of ideal mixtures. Yet, such mixtures have a very strong local order due to the hydrogen bonding interactions, with a strong tendency for chain formation. Despite th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af16bac7cdccc9e907ac42c1bee97566
https://hal.sorbonne-universite.fr/hal-02407576

Micro-heterogeneity versus clustering in binary mixtures of ethanol with water or alkanes

Autor: Larisa Zoranić, Aurélien Perera, Franjo Sokolić, Martina Požar, Bernarda Lovrinčević, Tomislav Primorac

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (34), pp.23971-23979. ⟨10.1039/C6CP04676B⟩
Physical Chemistry Chemical Physics, 2016, 18 (34), pp.23971-23979. ⟨10.1039/C6CP04676B⟩

International audience; Ethanol is a hydrogen bonding liquid. When mixed in small concentrations with water or alkanes, it forms aggregate structures reminiscent of, respectively, the direct and inverse micellar aggregates found in emulsions, albeit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6ad29c9d4006e4a58c82ed044f00785
https://doi.org/10.1039/c6cp04676b

Molecular dynamics simulations and femtosecond optical Kerr effect spectroscopy of methanol/acetone mixtures

Autor: Wojciech Gadomski, Franjo Sokolić, Kamil Polok, Larisa Zoranić

Publikováno v: Journal of Molecular Liquids. 159:60-69

Herewith we present the results of our studies on the dynamics of acetone/methanol binary mixtures by means of molecular dynamics simulations and femtosecond optical Kerr effect (OKE) spectroscopy. The OKE response exhibits the apparent dependence on

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4cc938b92a9e507cff2ac99bc67e07d6
https://doi.org/10.1016/j.molliq.2010.10.005

A re-appraisal of the concept of ideal mixtures through a computer simulation study of the methanol-ethanol mixtures

Autor: Aurélien Perera, Marijana Mijaković, Larisa Zoranić, Franjo Sokolić, Martina Požar, Bernarda Lovrinčević

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, 2016, 145 (6), pp.064509. ⟨10.1063/1.4960435⟩
Journal of Chemical Physics, American Institute of Physics, 2016, 145 (6), pp.064509. ⟨10.1063/1.4960435⟩

International audience; Methanol-ethanol mixtures under ambient conditions of temperature and pressure are studied by computer simulations, with the aim to sort out how the ideality of this type of mixtures differs from that of a textbook example of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6103b2f7cec4c4cf894ec9e06342ad32
https://doi.org/10.1063/1.4960435