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Lithium Ion Batteries studied through Computer Simulations   Mar 21, 2018

New generation co-crystalline lithium ion batteries are stable and conduct better: Computer simulations explain how

One of the main improvements required in the field of Lithium ion batteries is to make them safer, more compact and more stable. However, the current generation batteries are made with flammable organic medium which could result in explosion and fire, and damage the battery compartment. Additionally battery function could be affected at extreme temperatures. These issues pose a significant challenge to the field of energy conversion and storage.

Dr. Arun Venkatnathan’s group of computational chemists at IISER Pune, in collaboration with experimental groups of Dr. Michael Zdilla and Dr. Stephanie Wunder at Temple University Philadelphia, USA, sought to develop materials for safer and better batteries.

The team from Temple University has earlier synthesized a new class of soft-solid electrolytes based on LiCl.DMF, which exhibit conduction properties comparable to existing electrolytes but with a less volatile medium DMF which makes these electrolytes much safer to use. In the current collaborative work, Dr. Venkatnathan’s group used methods of computational chemistry to reveal the cause of high conductivity and the structural complexities of the electrolyte.

The theoretical methods employed in this study provide a molecular level understanding of the mechanism of conduction and decomposition of such electrolytes. Compared to ceramics, the LiCl.DMF co-crystal possesses a lesser grain boundary resistance, providing higher conduction at the surface.

Using computer simulations, the probed conduction at surface was found to be ~ 10 times higher compared to bulk. Theoretical calculations predicted decomposition of smaller aggregates, such as those expected in the liquid-like surface, to be more facile than larger aggregates that are more likely to be found in the crystal interior.

These results explain how a new generation of battery electrolytes that are more reliable would work.

This research published in the Journal of Materials Chemistry A (2018, 6:4394-4404) is titled “Unravelling the structural and dynamical complexity of the equilibrium liquid grain-binding layer in highly conductive organic crystalline electrolytes” and is authored by Prabhat Prakash, Jordan Aguirre, Megan. M. Van Vliet, Parameswara Rao Chinnam, Dmitriy A. Dikin, Michael J. Zdilla, Stephanie L. Wunder and Arun Venkatnathan.

This work received funding from National Science Foundation, Camille and Henry Dreyfus Foundation, and DST Nanomission.

- With inputs from Arun Venkatnathan