Project Grant 2611451

The National Science Foundation Division of Chemistry awarded Rutgers, The State University $430,000 on August 1, 2026, under the Mathematical and Physical Sciences program (CFDA 47.049) to investigate quantum proton delocalization in pseudo-protic ionic liquids and redefine classical acid-base theory. This collaborative project, running through July 31, 2029, integrates computational chemistry modeling with advanced spectroscopic measurements to reveal how hydrogen bonding and quantum mechanical effects govern the structure, dynamics, and reactivity of pseudo-protic ionic liquids—materials formed by mixing weak organic acids and bases that exhibit unexpectedly high ionic conductivity despite being composed primarily of electrically neutral molecules. Researchers will identify candidate acid-based pairs with matched pKa values through quantum chemistry calculations and validate findings experimentally using infrared and nuclear magnetic resonance spectroscopies alongside ab initio molecular dynamics simulations, including ab initio path integral molecular dynamics and ab initio ring polymer molecular dynamics. Work is performed in New Brunswick, New Jersey. The project includes Louisiana State University as a collaborative partner and incorporates public engagement in quantum science and materials research through outreach and educational activities.