PNNL

Abstract

In the present work, the interaction between ClO radical and liquid water is studied using molecular dynamics simulations. We perform simulations of collisions of a ClO radical with the surface of liquid water to understand the accommodation of ClO by liquid water. Simulations results show that the ClO radical has a higher propensity to be adsorbed on the air-water interface than be dissolved in the bulk. The free energy profile is also calculated and the solvation free energy and Henry’s law constant is determined for ClO as, ?Gs, of -2.9 kcal/mol and 5.5 M/atm, respectively. The mechanism of the ClO recombination reaction is also discussed and the results are consistent with laboratory findings.