Naslov
Complex disorder in binary mixtures

Autori
Primorac, Tomislav ; Sokolić, Franjo ; Vrabec, Jadran ; Janzen, Tatjana ; Zoranić, Larisa ; Požar, Martina ; Lovrinčević, Bernarda ; Perera, Aurélien

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Joint EMLG/JMLG Annual Meeting 2016. Recent Progresses on the Experimental & Theoretical-Computational Techniques for the Study of Liquids and Supercritical Fluids. From Simple to Complex Systems. / - , 2016, 121-121

Skup
Joint EMLG/JMLG Annual Meeting 2016

Mjesto i datum
Khania, Grčka, 11.09.2016. - 16.09.2016

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
binary mixtures ; complex disorder ; microheterogeneity ; simulation ; benzene

Sažetak
We study binary mixtures which shows different types of structural organization. We distinguish between ideal, regular and complex structure. Complex disorder is defined by the presence of micro-heterogeneous spatial associations of molecules with strong interactions, like hydrogen bonding, while simple disorder represents totally homogeneous mixtures. Regular structure is present in the case of mixtures with less pronounced associations such as in acetone-benzene mixture. To classify these different types of order we compare simulation results for structural data, namely radial distribution functions (RDFs) and Kirkwood-Buff integrals (KBI). Classical molecular dynamic simulations were performed with two simulation packages, Gromacs [1] and ms2 [2], that are based on different force fields. We show that the RDF and KBI results are robust enough and do not depend on details of the potentials. REFERENCES: [1]www.gromacs.org [2]www.ms-2.de

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA