Computational and experimental characterization of a pyrrolidinium-based ionic liquid for electrolyte applications

The Journal of Chemical Physics
Hedieh TorabifardG Andrés Cisneros

Abstract

The development of Li-ion batteries for energy storage has received significant attention. The synthesis and characterization of electrolytes in these batteries are an important component of this development. Ionic liquids (ILs) have been proposed as possible electrolytes in these devices. Thus, the accurate determination of thermophysical properties for these solvents becomes important for determining their applicability as electrolytes. In this contribution, we present the synthesis and experimental/computational characterization of thermodynamic and transport properties of a pyrrolidinium based ionic liquid as a first step to investigate the possible applicability of this class of ILs for Li-ion batteries. A quantum mechanical-based force field with many-body polarizable interactions has been developed for the simulation of spirocyclic pyrrolidinium, [sPyr+], with BF4- and Li+. Molecular dynamics calculations employing intra-molecular polarization predicted larger heat of vaporization and self-diffusion coefficients and smaller densities in comparison with the model without intra-molecular polarization, indicating that the inclusion of this term can significantly effect the inter-ionic interactions. The calculated properties...Continue Reading

References

Oct 24, 2002·Journal of Computational Chemistry·Pengyu Ren, Jay W Ponder
Jul 21, 2006·The Journal of Physical Chemistry. B·Michael BühlGeorges Wipff
Sep 8, 2006·The Journal of Physical Chemistry. B·Cesar Cadena, Edward J Maginn
Nov 2, 2007·The Journal of Physical Chemistry. a·G Andrés CisnerosThomas A Darden
Jan 29, 2008·The Journal of Physical Chemistry. B·Marcelo J MonteiroRoberto M Torresi
Feb 8, 2008·Nature·M Armand, J-M Tarascon
Jul 30, 2009·The Journal of Physical Chemistry. B·Oleg Borodin
Feb 9, 2010·The Journal of Physical Chemistry. B·Jay W PonderTeresa Head-Gordon
Oct 25, 2011·Journal of Chemical Theory and Computation·Pengyu RenJay W Ponder
Jun 6, 2014·The Journal of Physical Chemistry. B·Oleg N StarovoytovG Andrés Cisneros
Apr 1, 2015·The Journal of Physical Chemistry. B·Vitaly V Chaban, Iuliia V Voroshylova
Apr 8, 2014·Journal of Chemical Theory and Computation·Robert E DukeG Andrés Cisneros
Dec 11, 2012·Journal of Chemical Theory and Computation·G Andrés Cisneros
Jan 1, 2005·Journal of Chemical Theory and Computation·Kwangho NamDarrin M York
Feb 24, 2016·The Journal of Physical Chemistry. B·Chang Yun SonArun Yethiraj

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Citations

Nov 4, 2017·The Journal of Chemical Physics·Jean-Philip Piquemal, Kenneth D Jordan
Jan 25, 2020·International Journal of Molecular Sciences·Erik Antonio Vázquez-MontelongoG Andrés Cisneros
Nov 6, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Erik Antonio Vázquez-MontelongoG Andrés Cisneros
Oct 12, 2018·The Journal of Chemical Physics·Tuanan C LourençoEdward J Maginn
May 30, 2019·Chemical Reviews·Dmitry BedrovChristian Schröder
Sep 15, 2021·Journal of Chemical Theory and Computation·Martin Klajmon, Ctirad Červinka

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