Computer Aided Rational Design

Materials for energy applications

Welcome to the Research Group of Abhijit Chatterjee

Research areas

Oxygen ion conduction in Solid oxide fuel cells

Fast oxygen ion movement within a solid oxide fuel cell is crucial for achieving high power density. We are currently investigating the effect of local cation environment, defects in the oxide material and many-body interactions on the ionic conductivity of oxygen ions.

More details can be found in the following publications:

Nanoporosity formation during selective dissolution from metal alloy

Synthesizing high-porosity and -surface area metal alloy nanomaterials via selective dissolution of the electroactive metal is rapidly gaining attractiveness due to the potential applications of these materials including catalysis, battery, supercapacitor and templates. We are interested in gaining crucial insights into the structural evolution which could in future aid in systematic design of these materials.

More details can be found in the following publications:

Segregation in metal alloys

How constituent metal atoms of a metal alloy arrange themselves within a nanostructure is of crucial importance to the properties of the material. We are developing new theory for predicting thermodynamic behavior of nanoalloy particles.

More details can be found in the following publications:

Nanostructural evolution

Nanostructural materials are dynamic systems that can structurally evolve over long periods of time. Therefore it becomes important that we are able to understand the underlying mechanisms for their evolution.

More details can be found in the following publications:

Lithium ion batteries

Movement of Li in battery electrodes is studied in order to understand the underlying mechanisms, the effect of the local environment. In addition, we are interested in learning more about capacity fading mechanisms in lithium ion batteries.

More details can be found in the following publications:

Rare event techniques

In many situations the kinetic processes that are of interest to us are beyond the reach of standard molecular simulation techniques. Our group has devoted considerable efforts towards the development of new computational methods that can be used to overcome practical challenges faced. In particular, our group has developed

BIOMOLECULAR SIMULATIONS

In collaboration with Prof. Swati Bhattacharya we are attempting to apply our computational techniques to biomolecular systems. The above image shows an example of a kinetic network model constructed for deca-alanine molecule as it is being pulled in a force-spectroscopy experiment.