title: Lacunarity analysis of atomic configurations: application to ethanol-water mixtures.
abstract: Lacunarity analysis is a scale-dependent method quantifying the translational invariance in patterns. In this work it is used to characterize the distribution of several subsets of atoms in molecular systems. Binary clusters and one-component (ethanol or water) hydrogen-bonded clusters of ethanol-water mixtures with 0-100mol% ethanol content were analyzed. Molecular dynamics simulations created the configurations, and all were in good agreement with the respective experimental x-ray diffraction data. Lacunarity analysis revealed that the placement of the one-component clusters at low concentration can be described by a multifractal distribution, especially in the case of ethanol. Most of the cases these clusters are not isolated entities, but form islands in binary clusters.
authors.affiliation: Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences (Wigner RCP HAS), Konkoly Thege út 29-33, H-1121 Budapest, Hungary.
authors.forename: Orsolya
authors.initials: O
authors.lastname: Gereben
mesh_terms: D000431:Ethanol / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D010100:Oxygen / Q000737:chemistry; D012996:Solutions; D014867:Water / Q000737:chemistry*
chemical_list: D012996:Solutions; D014867:Water; D000431:Ethanol; D006859:Hydrogen; D010100:Oxygen