Interaction of C1O radical with liquid water

Journal Article · Wed Oct 21 00:00:00 EDT 2009 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/ja9033186· OSTI ID:970354

Du, Shiyu; Francisco, Joseph S; Schenter, Gregory K; Garrett, Bruce C

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, ΔGs, 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.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 970354
• Report Number(s): PNNL-SA-66453; JACSAT; KC0301020; TRN: US201003%%517
• Journal Information: Journal of the American Chemical Society, Vol. 131, Issue 41; ISSN 0002-7863
• Publisher: American Chemical Society (ACS)
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
FREE ENERGY
RADICALS
RECOMBINATION
SOLVATION
WATER