The research activities of our group are focused on developing molecular-level understanding of complex physicochemical systems using advanced computational and simulation methodologies. The group employs multiscale molecular simulations methods and statistical thermodynamics, to investigate problems of scientific and technological importance in energy, soft matter, and sustainable chemical processes.

The major focus of the laboratory is on thermoresponsive polymers, designer solvents, polymer electrolytes, CO₂ mineralisation, and chemical enhanced oil recovery (c-EOR). Our research aims to understand how molecular interactions, interfacial phenomena, and thermodynamic behavior govern the performance of soft materials and complex fluids under diverse conditions.

Current research themes include:

• Molecular dynamics simulations of thermoresponsive and stimuli-responsive polymers

• Polymer electrolytes for next-generation energy storage and transport applications

• Deep eutectic solvents (DESs), ionic liquids, and other designer solvent systems

• Interfacial structure and dynamics in chemical-EOR formulations

• CO₂  mineralisation mechanisms at molecular scale

• Coarse-grained and multiscale simulations using MARTINI methodologies

• Hydrogen bonding, solvation thermodynamics, and transport phenomena in complex fluids

• Simulation-driven design of advanced soft materials and sustainable energy systems

The overarching objective of the group is to generate predictive molecular insights that facilitate the rational design of next-generation materials, environmentally benign solvents, and sustainable energy technologies.

The laboratory welcomes motivated students and collaborators interested in molecular simulation, computational chemistry, soft matter physics, energy materials, and interfacial science.