engleski

Complex disorder in binary mixtures

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

binary mixtures ; complex disorder ; microheterogeneity ; simulation ; benzene

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