Research

Technical University of Denmark (DTU)

Deep Generative Models for Inverse Design of Solid Electrolytes (PhD Project)

Description:

Climate change, which is primarily caused by an increase in CO2 levels in the atmosphere, is one of the biggest problems facing humanity. The long-term answer to this issue is to switch from fossil fuels to green energy. Furthermore, practical and inexpensive energy storage solutions need to be created. Safe and affordable grid-scale batteries are essential for the widespread adoption of renewable energy sources like wind and solar. If we want to make the green transition as fast as possible, we need to speed up the process of discovering new battery materials.

Traditional batteries contain organic and polymer electrolytes that are insufficiently energy-efficient for modern needs and are not stable or safe under all conditions. All-solid-state batteries (ASSBs) are the one and only hope. All-solid-state batteries, which use solid electrolytes rather than liquid electrolytes, have the potential for higher energy densities and greater safety than lithiumion batteries.

Consequently, the project focuses on the design and accelerated discovery of solid electrolytes.

Objective:

The main motive of this project is to develop a deep generative model to perform the inverse design of solid electrolytes for Li-ion batteries.

Deep generative model: Periodic diffusion model development with target properties (e.g. stability, high conductivity, etc.)
Design and discovery of high conductive solid electrolytes for Liion batteries
Hamiltonian-based semi-quantum mechanical dynamic studies of the ionic conductivity of electrolytes

Qpi Volta Technologies

The focus of the Volta team is to bring innovation in energy materials and eco-friendly materials design, especially for solid-state batteries (SSBs), electrocatalysts, environmentally friendly beauty products, drug design and discovery, etc.

Involvements:

High-throughput Discovery of Solid Electrolyte for Na-Ion Batteries
Machine Learning Interatomic Potentials for Interfaces
Potential environmentally friendly materials for various applications

Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)

At JNCASR) I worked in a year long project on atomistic modelling of solid-liquid interface. The project is supervised by Prof. Shobhana Narasimhan and suppuorted by our collaborators, Dr. Brandon C. Wood and Dr. Shubham Sharma at Lawrence Livermore National Laboratory (LLNL). In the project I have studied the dissolution of platinum in water using first principle calculations.

Indian Institute of Technology - BHU (IIT-BHU)

I have done my Master’s at the IIT-BHU in physics with Condensed Matter Physics, Statistical Simulation Methods and Quantum Mechanics & Information Theory as special papers. I have worked on the study of electronics properties of Topological Materials (Topological Insulators and Weyl Semi-metals) using first-principles calculations.

Publications

Link to the publication site…