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In Silico Prediction of Molecular Volumes, Heat Capacities, and Temperature-Dependent Densities of Ionic Liquids

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JournalIndustrial Relations
DatePublished - 18 Feb 2009
Issue number4
Volume48
Number of pages7
Pages (from-to)2290-2296
Original languageEnglish

Abstract

We present a fast and reliable general estimation of the heat capacity, C-p, and temperature-dependent density, rho, of ionic liquids, based on a new in silico method to calculate the molecular volume, V-m. The knowledge of Vm allows the prediction of many physical properties of hitherto unknown ionic liquids as. well as the prediction of lattice energies and entropies of salts.

    Research areas

  • ELECTRONIC-STRUCTURE CALCULATIONS, GAUSSIAN-BASIS SETS, THERMODYNAMIC PROPERTIES, PHYSICAL-PROPERTIES, MELTING-POINTS, SEMIEMPIRICAL METHODS, BINARY-MIXTURES, PRESSURE-DEPENDENCE, CRYSTAL DENSITIES, CONDENSED STATE

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