Thermodynamics, structure, and dynamics of ionic liquids

• Grant number: 12/06529-0
• Support Opportunities: Scholarships abroad - Research
• Start date: January 10, 2013
• End date: July 19, 2013
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Mauro Carlos Costa Ribeiro
• Grantee: Mauro Carlos Costa Ribeiro
• Host Investigator: Agilio Alexandre Henriques Padua
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Institution abroad: Université Blaise Pascal, France

Abstract

Prof. Agilio A. H. is the head of the Laboratoire Thermodynamiques et Interactions Moléculaires (LTIM), Université Blaise Pascal, at Clermont-Ferrand (France). The group at LTIM has been working on synthesis, Physical-Chemistry characterization and computer simulation of ionic liquids. The research interests of the French group include the study of the effects of functionalizing the ionic structures on the equilibrium structure, dynamics, and solvent ability of ionic liquids. Our group at the Laboratório de Espectroscopia Molecular, Instituto de Química, USP (LEM/IQ-USP), has been involved with Raman spectroscopy and molecular dynamics simulations of ionic liquids that are glass-forming liquids. The work to be carried on at the Prof. Padua group aims the investigation by Raman spectroscopy, computer simulation and measurements of thermodynamic properties and transport coefficients of ionic liquids based on imidazolium cations modified by -OH, -COO-, -O- and other groups. Temperature dependence of transport coefficients, for instance, viscosity and conductivity, will be obtained in order to obtain the fragility index of the glass-forming liquids. Raman spectroscopy will used to characterize conformational changes and ionic interaction resulting from functionalized cations. The low-frequency range of the Raman spectra will be investigated in order to evaluate the changes on the relative contribution of intermolecular vibrational dynamics and fast relaxation processes. Experimental data from Raman spectroscopy will be compared with results from computer simulations. (AU)