engleski

Molecular order in liquid mixtures

The complexity of the organization in liquid mixtures is due to the competing hydrophobic and hydrophilic contributions. These are two key physical principles that define the forming of structures on both the molecular and the cellular scale. Structuring in aqueous mixtures is defined by the difference in the structuring in mixtures of simpler liquids such as benzene and acetone in the sense that they convey a new scale of disorder that is fundamentally different from the simple disorder found in mixtures of the latter liquids[1]. This type of organization differs profoundly from the bigger scale organization, which is characterized by associations such as micelles and bilayers. We are examining the structuring in liquid mixtures, using molecular dynamics simulations, in order to span different molecular types of organization from simple liquid mixtures to more complex ones. Three systems were chosen: benzene-pentane, benzene-ethanol and benzene-acetone. By keeping one component constant, we're able to determine the influence of the chaging component on the structure of the mixture as a whole. The key idea is to qualitatively describe the differences in the molecular organization between the mixtures, using radial distribution functions (to describe the structure of the mixtures and indicate the type of interactions between the molecules) and running Kirkwod-Buff integrals (as a means of quantifying concentration fluctuations). A combination of experimental results found in literature and our simulation results will present a global picture of the molecular scale ordering in liquids. [1]Perera A, Kežić B, Sokolić F, Zoranić L. (2012) Micro-Heterogeneity in Complex Liquids. In: Molecular Dynamics - Studies of Synthetic and Biological Macromolecules, eds Wang L (InTech) pp 193-220

liquids ; mixtures ; benzene ; molecular dynamics. rdf ; kbi

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