Federal Grant Award Summary

The National Science Foundation's Directorate for Engineering (CFDA 47.041) awarded $430,977 to the University of California, San Diego on July 15, 2026, for a three-year project (completion date June 30, 2029) focused on computational characterization of water structure and microenvironment reorganization at electrochemical interfaces. The project delivers a multiscale theoretical framework and computational modeling capabilities to understand how water organization and solvation at solid-liquid interfaces control electrochemical transport and reactions. Key deliverables include computational predictions and methodologies for characterizing cavity formation, nanobubble stability, hydrogen-bond network dynamics, and ion transport near electrodes under applied electric fields, with validation through experimental comparisons.

The research integrates density functional theory, molecular dynamics simulations, enhanced sampling techniques, and machine-learned interatomic potentials to quantify how electric field strength, ion identity, and surface structure affect water organization and proton transfer mechanisms. The project extends existing theoretical models (Lum-Chandler-Weeks theory) to incorporate electric field effects and produce quantitative predictions relevant to catalysis, batteries, and chemical separations applications. Additional project benefits include workforce development through training of students in computational and interdisciplinary research methods within the engineering domain.