Vinay S Kandgal
BANDGAP ENGINEERING OF FUNCTIONALIZED POLYETHYLENE OXIDE (PEO) ELECTROLYTE
Electrolytes enable conduction of ions in a battery across the electrodes. One of the most important properties of an electrolyte material is its electrochemical window, which determines overall safety of the battery. Electrochemical window (also known as HOMO LUMO gap or bandgap) is calculated in the present work for polyethylene oxide (PEO) with different chemistries using a combination of Hartree-Fock and density functional theory (DFT) techniques. The aim is to study how the bandgap can be varied with different functional groups added to the polymer.
Theoretical prediction of a highly conducting solid electrolyte for sodium batteries: Na10GeP2S12
Using first-principles simulations, we predict a high-performance solid electrolyte with composition Na10GeP2S12 for use in sodium–sulfur (Na–S) batteries. The thermodynamic stability of its structure is established through determination of decomposition reaction energies and phonons, while Na-ionic conductivity is obtained using ab initio molecular dynamics at elevated temperatures.
Ab initio Simulations Of A Novel Sodium Superionic Conductor
In the current study, using first-principles simulations, we present a case for a novel composition: Na10GeP2S12 (NGPS), for application in room-temperature Na-S batteries.Solid electrolytes can enable safer and high-energy density batteries than liquid electrolytes .Sodium solid electrolytes can help in reducing the shuttling effect , which causes capacity loss in the newly emerging room-temperature Na-S batteries.
Monte Carlo simulation of electric double-layer capacitors in Gibbs ensemble
We use molecular simulation to study the electric double-layer (EDLC) to understand this behaviour. The simulations are performed using a recently developed technique for simulating super-capacitor system.We present the application of our technique on EDLCs with the electrodes modelled as slit pores and as complex three dimensional pore networks for different electrolyte geometries.
Bandgap engineering of polymer electrolytes: A simulation based study
The aim is to study how the bandgap can be varied with different functional groups added to the polymer. The calculations are initially compared with the corresponding experimental values for various sulfone compounds.The method is further extended to PEO functionalized with groups like OH, COOH, NH2,NP and(CH3)3Si to study how the bandgap can be engineered by varying the chemistry of the material.The aim is to study how the bandgap can be varied with different functional groups added to the polymer.