Dynamic Surface Charge Distribution: Examining its effect on the electric double layer using Molecular Dynamics simulation

In the pursuit of gaining a better understanding of the mechanisms of oxide-electrolyte interfaces, this thesis presents a working model that mimics a dynamic surface charge distribution by introducing protonation and deprotonation events using MD simulation. Due to the limitations of measurement equipment that operate on an atomic scale,...

Feasibility Study of Alginate Polymer Electrolytes through Molecular Dynamics Simulations

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...

Molecular simulations in microporous materials: Adsorption and separation

The adsorption of water on hydrophobic zeolites such as silicalite and on hydrophilic MOF (metal-organic framework), Cu-BTC, is completely different, as described in chapters 2 and 4. While in hydrophobic materials water adsorption isotherms are very steep and difficult to measure, both experimentally and by simulation, in hydrophilic materials...