Feeling the squeeze: Understanding nano confined systems using computer simulations

Nanoconfined systems, where molecules are constrained within nanoscale structures, have unique thermodynamic and structural properties. Understanding these is crucial for various applications, including energy storage, environmental remediation, and the development of novel processes for filtration and gas storage. This PhD project aims to perform extensive computer simulations to investigate the thermodynamic and structural properties of nanoconfined water and methane under varying temperature and pressure conditions, using state-of0the-art sampling techniques. Simulations using classical potential models will be augmented by path-integral methods to explore how quantum effects influence low-temperature and high-pressure properties, and to investigate the impact of isotope effects.