Dr. Arun Venkatnathan

Associate Professor

Department of Chemistry, IISER Pune

E-mail: arun[at]iiserpune.ac.in

 

 

 

 

 

Brief Bio-sketch:

Arun Venkatnathan graduated with a Ph.D. in 2001 from IIT Bombay followed by post-doctoral research at the University of California, Los Angeles; University of Utah and Pacific Northwest National Laboratory, USA. Subsequently, he joined as an Assistant Professor at the Department of Chemistry, IISER Pune in July 2008 and he is an Associate Professor since December 2014.

 

MECHANISM OF SURFACE MELTING AND ION CONDUCTION IN SOFT-SOLID CO-CRYSTALLINE ELECTROLYTES FOR LITHIUM ION BATTERIES

A new generation of viable electrolytes for lithium ion batteries has emerged as co-crystalline solid electrolytes, which are composed of alkali metal salts and organic solvents in stoichiometric ratios. The choice of inflammable solvents can produce safer substitutes for current generation electrolytes in Li ion polymer batteries. In my talk, I will present application of Molecular Dynamics (MD) simulations and density functional theory (DFT) calculations to understand the surface behavior and mechanism of decomposition of a LiCl. DMF co-crystalline electrolyte. The results from MD simulations agree and explain the experimental observations, such as decomposition temperature and conductivity. The non-bonded interactions show an inter-play of ion-solvent (Li-DMF) and inter-ionic (Li-Cl) interactions and this governs the decomposition of co-crystals followed by surface evaporation of DMF. From DFT calculations, various interaction energies between fragmental components explain lattice stability and decomposition of the co-crystal, and highlight the contributions from various possible small aggregates. The calculations predict 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.

 

Reference:

P. Prakash, J. Aguirre, M. Van Vliet, P. Chinnam, D. Dikin, M. Zdilla, S. Wunder, A. Venkatnathan, Unravelling the structural and dynamical complexity of the equilibrium liquid grain-binding layer in highly conductive organic crystalline electrolytes, J. Mater. Chem. A. 6, 4394 (2018).