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Computer simulations on sodium-ion battery electrolytes

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Computer simulations reveal molecular interactions and ion dynamics in sodium-ion battery electrolytes

In a recent series of papers, Prof. Arun Venkatnathan’s group has been studying intermolecular interactions and ion dynamics in sodium battery electrolytes through state-of-the-art computer simulations. This research demonstrates newer choices of electrolytes for sodium-ion batteries and is expected to accelerate the choice of alternatives to conventionally used carbonate electrolytes.

Abundant and inexpensive in comparison to lithium, sodium is often posited as an attractive alternative to lithium-ion batteries. In collaboration with Professor Michael Zdilla and Professor Stephanie Wunder from Temple University, Philadelphia, USA, Prof. Venkatnathan’s group has studied how, upon changing temperature or pressure, a soft solid material such as sodium perchlorate could reversibly release or absorb an organic solvent (dimethylformamide or DMF).

To validate experimental findings, the group modelled the mechanism of DMF-sodium perchlorate conversion and stimuli response with changes in temperature and pressure.

A snapshot from atomic simulation study: Pressure-induced transformation of the DMF-sodium perchlorate electrolyte (Image source: Prof. Arun Venkatnathan’s Research Group; Adapted from Chemical Science, 12:5574 with permission from Royal Society of Chemistry)

In a subsequent paper, in Journal of Physical Chemistry C the group applied quantum chemistry calculations and observed several ion conduction pathways in the same material before and after the stoichiometric conversion. The team demonstrated the role of the solvent and anions in sodium-ion mobility.

As an alternative to solid materials, the Venkatnathan group also investigated a diglyme-based liquid sodium-ion electrolyte. The team examined the effect of ionic concentrations and temperature on ion-ion/solvent interactions and ion dynamics.

Speaking on the approach and significance of the study, Prof. Venkatnathan said, “Computer simulation tools are like molecular probes to look at aspects such as structure, thermal stability and ion transport, so that we can come up next generation safer alternatives for energy storage.”

PhD students Prabhat Prakash and Ardhra Shylendran and BS-MS student Rabin Siva Dev from Prof. Venkatnathan’s group were part of this work.

Members from Prof. Arun Venkatnathan’s group involved in recent research on sodium-ion batteries: (Left to Right) Rabin Siva Dev, Prabhat Prakash, Arun Venkatnathan (sitting) and Ardhra Shylendran (Image source: Prof. Arun Venkatnathan’s Research Group)

The Molecular Dynamics simulations and quantum chemistry calculations were carried out at the National Supercomputing Mission (NSM) ‘PARAM Brahma’ at IISER Pune. The research was supported by research grants from Department of Science and Technology. 


Prabhat Prakash, Shylendran Ardhra, Birane Fall, Michael J. Zdilla, Stephanie L. Wunder, and Arun VenkatnathanChemical Science, 12, 5574 (2021)

Prabhat Prakash, Ardhra Shylendran, Birane Fall, Michael J. Zdilla, Stephanie L. Wunder, Arun Venkatnathan, J. Phys. Chem. C, 126 (10), 4744, 2022

Shylendran Ardhra, Prabhat Prakash, Rabin Siva Dev, Arun Venkatnathan, Effect of concentration and temperature on the structure and ion-transport in diglyme based sodium-ion electrolyte, J. Phys. Chem. B, 126(10), 2119, 2022

- with inputs from Prof. Arun Venkatnathan