Sudeep Punnathanam
Determination of favorable inter-particle interactions for formation of substitutionally ordered solid phases from a binary mixture of oppositely charged colloidal suspensions
This paper introduces the concept of using Artificial Neural Network (ANN) techniques for predicting electrochemical potential of cathode materials in combination with first-principles based quantum mechanical calculations. The proposed method can be used to predict the Lithium ion battery voltage if a new material is chosen as cathode. The methodology has low time-space complexity of computation and aims to integrate ANN with quantum mechanics based Density Functional Theory (DFT) calculations for accelerated insertion of new materials into engineering systems.
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.