We design next-generation polymeric electrolytes, including polyionic liquids and block copolymers, that enable safer, high-energy-density storage systems for batteries and supercapacitors. Our approach integrates molecular simulations with data-driven insights to uncover structure–property relationships governing ion transport, mechanical robustness, and electrochemical stability. By engineering polymer architectures—from single-ion conductors to hybrid soft materials—we aim to overcome the conductivity–stability trade-off and accelerate the transition toward solid-state and flexible energy storage technologies
Understanding how polymers respond to temperature at the molecular level is central to designing smart and adaptive materials. We investigate the phase transitions of thermoresponsive polymers, focusing on coil–globule transformations, hydration dynamics, and collective behavior in complex environments. Using advanced simulation techniques, we reveal how subtle intermolecular interactions govern macroscopic properties such as solubility, self-assembly, and stimuli responsiveness—laying the foundation for applications in drug delivery, soft robotics, and bio-inspired systems.
We explore atomistic mechanisms of carbon mineralisation to develop sustainable routes for CO2 capture and long-term storage. Our research focuses on nucleation, growth, and interfacial processes that govern mineral formation in aqueous and confined environments. By coupling reactive simulations with kinetic modelling, we aim to uncover controllable pathways to convert CO2 into stable carbonate materials—advancing carbon sequestration technologies and contributing to climate-resilient materials design.
We investigate liquid–liquid interfaces (e.g., oil–water) as dynamic regimes where molecular organisation governs macroscopic behaviour. Our work focuses on how intermolecular interactions drive interfacial structure, tension, and fluctuations, as well as transport and exchange across phases. Using molecular simulations, we uncover how surfactants, polymers, and complex fluids self-assemble and influence interfacial stability, reactivity, and nucleation—enabling rational design of systems for energy, separations, and environmental applications