Feasibility Study of Alginate Polymer Electrolytes through Molecular Dynamics Simulations

Abstract

Large scale stationary energy storage is becoming the need of the hour as the world transitions to a renewable economy. For this, there is a necessity of higher energy density batteries that can cope well both in storing excess energy and minimizing fluctuations on the grid. Solid polymer electrolyte batteries can be extremely safe and reduce packaging while also preventing dendrite formation in Lithium-ion batteries.

Sodium ion movement is seen from one oxygen atom to another for an arbitrary Na+ ion. This thesis shows that MD simulations can be a promising method to study the mechanisms involved in alginate polymer electrolytes. Further work is necessary to enable rigorous analysis by incorporating both mannuronates and guluronates. Neutron Magnetic Resonance (NMR) can be carried out to validate the results obtained through MD simulations.

MD simulations on sodium alginate (primarily of guluronate) as a solid polymer electrolyte appear to indicate the interaction of Na+ ion with O2 atom of the polyguluronate residue is in preference to interaction of Na+ ion with carboxylate oxygen atoms. Diffusion constant of Na+ ion is seen to drop in MD simulations with increase in Ca2+ ion concentrations both at temperatures 300 K and 373 K.