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Collective dynamics of ionic liquids

Grant number: 15/07516-8
Support type:Scholarships in Brazil - Doctorate (Direct)
Effective date (Start): July 01, 2015
Effective date (End): February 28, 2019
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Principal Investigator:Mauro Carlos Costa Ribeiro
Grantee:Vitor Hugo Paschoal
Home Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Associated research grant:12/13119-3 - Vibrational spectroscopy in condensed phases, AP.TEM
Associated scholarship(s):16/19703-0 - Inelastic ultraviolet scattering study of the collective dynamics of ionic liquids, BE.EP.DD


Collective dynamics of viscous liquids exhibit sound-like modes within the spatial range of intermolecular distances. In this project, we will use Molecular Dynamics (MD) simulations aiming the calculation of acoustic modes of high frequency and wave vector, (k,w). The systems under investigation are the so-called ionic liquids, i.e. room temperature molten salts, and solutions of Li+ in ionic liquids. The MD simulations will be performed at different Li+ concentrations and also as a function of temperature and pressure in order to calculate the high-frequency sound velocity in different thermodynamic states. Polarization effects on the MD simulations will be investigated, and dispersion curves of sound-like modes, w(k), will be compared with experimental data from inelastic X-ray spectroscopy available in the literature. Time correlation functions of mass current of transverse acoustic modes will be used to calculate the generalized viscosity. In the frequency range in which the collective dynamics will be studied by MD simulations (w < 100 cm-1), Raman spectra exhibit intermolecular dynamics that will investigated at low temperatures and high pressures. In this project, we will study the effect of Li+ cation on the Raman spectra of ionic liquids in the vitreous state. (AU)

Scientific publications (5)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
LIMA, THAMIRES A.; FARIA, LUIZ F. O.; PASCHOAL, VITOR H.; RIBEIRO, MAURO C. C. Exploring the phase diagram of the ionic liquid 1-butyl-1-methylpyrrolidinium bis(trifluoromethanesufonyl)imide. Journal of Molecular Structure, v. 1183, p. 149-156, MAY 5 2019. Web of Science Citations: 1.
PENNA, TATIANA C.; PASCHOAL, VITOR H.; FARIA, LUIZ F. O.; RIBEIRO, MAURO C. C. Estimating density of ionic liquids under very high pressure. JOURNAL OF MOLECULAR LIQUIDS, v. 265, p. 510-516, SEP 1 2018. Web of Science Citations: 4.
LIMA, THAMIRES A.; FARIA, LUIZ F. O.; PASCHOAL, VITOR H.; RIBEIRO, MAURO C. C. Communication: Glass transition and melting lines of an ionic liquid. Journal of Chemical Physics, v. 148, n. 17 MAY 7 2018. Web of Science Citations: 5.
PASCHOAL, VITOR H.; FARIA, LUIZ F. O.; RIBEIRO, MAURO C. C. Vibrational Spectroscopy of Ionic Liquids. CHEMICAL REVIEWS, v. 117, n. 10, SI, p. 7053-7112, MAY 24 2017. Web of Science Citations: 90.
LIMA, THAMIRES A.; PASCHOAL, VITOR H.; FARIA, LUIZ F. O.; RIBEIRO, MAURO C. C. Unraveling the Stepwise Melting of an Ionic Liquid. Journal of Physical Chemistry B, v. 121, n. 17, p. 4650-4655, MAY 4 2017. Web of Science Citations: 4.

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