The UTC Graduate School is pleased to announce that Khowshik Dey will present Master's research titled, MOLECULAR MODELING OF WATER AND AQUEOUS ELECTROLYTES UNDER ELECTRIC FIELDS: THERMAL, DIELECTRIC, AND TRANSPORT PROPERTIES on 06/09/2026 at 9:00AM in CECS EMCS Building, room 415D. Everyone is invited to attend. 

Engineering

Chair: Murat Barisik

Abstract:

Water plays a critical role in thermal transport, electrochemical energy storage, and electrically driven interfacial phenomena. Accurately capturing its coupled thermo-electrical behavior remains a major challenge in molecular dynamics simulations. This study combines machine learning, and molecular dynamics simulations to provide a physics-informed computational study of wa-ter and aqueous electrolyte systems. To increase the predictive accuracy of the TIP4P water model, a machine learning-guided reparameterization framework has been developed. This led to the enhanced TIP4P model named TIP4P/XAIe, which shows better concordance with experimental thermal and dielectric properties of pure water. Using this developed model along with other conventional water models, the electro-thermal behavior of water under external electric fields has been investigated further. The results showed dielectric saturation, decreased molecular mobility, field-induced structure ordering, and electro-freezing phenomena. A concentration-driven shift from field-responsive transport to structurally arrested dynamics dominated by ion pairing and dielectric suppression has been explored using this model as a solvent in nonequilibrium MD simulations of NaCl and NaClO4 electrolytes. Altogether, this work offers molecular-level understanding of electro-thermal transport phenomena and creates a cohesive foundation for modeling water and electrolyte for electrochemical and energy-related applications.