Research Areas
The e-STeP Lab is a primarily computational and theoretical research group. We use molecular simulation, atomistic modeling, and machine learning to investigate thermophysical and transport properties of fluids, materials, and electrochemical systems, supported by precision and validation experiments.
Molecular Simulations of Fluids and Materials
We apply molecular dynamics (MD) and Monte Carlo (MC) simulations to predict thermophysical and transport properties of pure fluids, refrigerant mixtures, and functional materials. Our work targets equation-of-state development, viscosity, thermal conductivity, and diffusivity across a wide range of thermodynamic conditions, complemented by precision validation experiments.
Molecular DynamicsMonte CarloRefrigerantsTransport PropertiesEquation of State
Electrochemical Systems: Thermal Management and Aging
We investigate atomistic behaviours and transport phenomena in electrochemical systems, with a focus on thermal management and degradation mechanisms. This includes ion transport at interfaces, solid-electrolyte interphase (SEI) formation, and the molecular-level aging mechanisms relevant to batteries and supercapacitors for next-generation energy storage and data-centre cooling applications.
ElectrochemistryBattery AgingIon TransportThermal ManagementSEI
Transport Phenomena in Nanofluids and Polymeric Fluids
We study the molecular mechanisms governing transport phenomena in nanofluids and polymeric fluids — including viscosity, thermal conductivity, and diffusion. Using atomistic and coarse-grained simulations, we establish structure–property relationships that inform the design of advanced heat-transfer fluids and soft materials for engineering applications.
NanofluidsPolymeric FluidsThermal ConductivityViscosityCoarse-Grained MD