Molecular insights into thermally induced behavior of hydroxyl radicals at water nanodroplet interfaces.

ABSTRACT: Water nanodroplets act as microreactors, driving critical processes in atmospheric chemistry, pollutant degradation, and aerosol formation. This study utilizes ab initio molecular dynamics (AIMD) simulations to unravel the thermally induced behavior of hydroxyl (OH) radicals within water nanodroplets across temperatures ranging from 300 K to 400 K. Elevated temperatures significantly weaken the hydrogen-bonding network, enhance OH radical mobility, and promote interfacial reactivity. The energy barriers for hydrogen transfer events decrease from ~ 4 kcal/mol at 300 K to ~ 2.5 kcal/mol at 400 K, facilitating rapid migration of OH radicals from the droplet interior to the air-water interface. Thermal energy also induces droplet deformation, as reflected by an increase in the asphericity para

SUBMITTER: Hadizadeh MH 

PROVIDER: S-EPMC12276245 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature