Hydroxyl Radical at the Air-Water Interface

@article{good_pmf_hydrox_2004, abstract = {Abstract: Interaction of the hydroxyl radical with the liquid water surface was studied using classical molecular dynamics computer simulations. From a series of scattering trajectories, the thermal and mass accommodation coefficients of OH on liquid water at 300 K were determined to be 0.95 and 0.83, respectively. The calculated free energy profile for transfer of OH across the air-water interface at 300 K exhibits a minimum in the interfacial region, with the free energy of adsorbtion (Ga) being about 1 kcal/mol more negative than the hydration free energy (Gs). The propensity of the hydroxyl radical for the air-water interface manifests itself in partitioning of OH radicals between the bulk water and the surface. The enhancement of the surface concentration of OH relative to its concentration in the aqueous phase suggests that important OH chemistry may be occurring in the interfacial layer of water droplets, aqueous aerosol particles, and thin water films adsorbed on solid surfaces. This has profound consequences for modeling heterogeneous atmospheric chemical processes.}, author = {Roeselova, M. and Vieceli, J. and Dang, L. X. and Garrett, B. C. and Tobias, D. J. }, citeulike-article-id = {2873807}, journal = {Journal of the American Chemical Society}, keywords = {pmf}, number = {50}, pages = {16308--16309}, posted-at = {2008-06-08 18:58:57}, priority = {2}, title = {Hydroxyl Radical at the Air-Water Interface}, url = {http://pubs3.acs.org/acs/journals/doilookup?in\_doi=10.1021/ja045552m}, volume = {126}, year = {2004} }

TY - JOUR ID - good_pmf_hydrox_2004 L3 - citeulike-article-id:2873807 TI - Hydroxyl Radical at the Air-Water Interface JF - Journal of the American Chemical Society VL - 126 IS - 50 SP - 16308 EP - 16309 N2 - Abstract: Interaction of the hydroxyl radical with the liquid water surface was studied using classical molecular dynamics computer simulations. From a series of scattering trajectories, the thermal and mass accommodation coefficients of OH on liquid water at 300 K were determined to be 0.95 and 0.83, respectively. The calculated free energy profile for transfer of OH across the air-water interface at 300 K exhibits a minimum in the interfacial region, with the free energy of adsorbtion (Ga) being about 1 kcal/mol more negative than the hydration free energy (Gs). The propensity of the hydroxyl radical for the air-water interface manifests itself in partitioning of OH radicals between the bulk water and the surface. The enhancement of the surface concentration of OH relative to its concentration in the aqueous phase suggests that important OH chemistry may be occurring in the interfacial layer of water droplets, aqueous aerosol particles, and thin water films adsorbed on solid surfaces. This has profound consequences for modeling heterogeneous atmospheric chemical processes. KW - pmf AU - Roeselova, M AU - Vieceli, J AU - Dang, LX AU - Garrett, BC AU - Tobias, DJ PY - 2004/// UR - http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja045552m ER -