Models of structure and properties of H-bonded molecular mixtures

✍ Scribed by Vladimir A. Durov; Oleg G. Tereshin; Ignat Yu. Shilov

• Publisher: Elsevier Science
• Year: 2004
• Tongue: English
• Weight: 220 KB
• Volume: 110
• Category: Article
• ISSN: 0167-7322
• DOI: 10.1016/j.molliq.2003.09.002

✦ Synopsis

Results on the modeling of molecular interactions, supramolecular organization and physicochemical properties of binary mixtures of organic solvents are presented. The mixtures, both with negative deviation from ideality, such as propanonetrichloromethane, dimethylsulfoxide-trichloromethane, and with positive deviation, such as 1,4-dioxane-methanol, 1,4-dioxaneethanol, trichloromethane-methanol, trichloromethane-ethanol, have been studied. Models for the aggregation in mixtures due to specific intermolecular interactions are proposed. Integral and differential parameters of the supramolecular organization were obtained. Thermodynamic characteristics of aggregation (equilibrium constants, Gibbs energy, enthalpy and entropy) and structural parameters of the aggregates have been determined. Long-range molecular correlations and cooperativity of H-bonds have been established. The manifestations of the supramolecular ordering in the physicochemical properties of the mixtures are discussed.