Time study of pollutants at the surface of ice at 200 K

2019-11-07 05:44:13

dynamics HCl ice pollutants HOCl

责任者: Toubin, C.;Hoang, P.N.M.;Picaud, S.;Girardet, C. 单位: Lab. de Phys. Moleculaire, Univ. de Franche-Comte, Besancon, France 来源出处: Chemical Physics Letters(Chem. Phys. Lett. (Netherlands)),2000/10/27,329(5-6):331-5 摘要: Constrained molecular dynamics simulations are performed to determine residence and transfer times of HCl and HOCl pollutants in a thin ice film at 200 K. We calculate the lifetime of small hydrogen bonded HCl-water aggregates which can induce proton transfer and HCl ionization. It is shown that rapid nanoscale pollutant adsorption/penetration in ice could be a relevant process at the origin of the reactions leading to the chlorine production 关键词: ice;molecular dynamics method;water pollution measurement;thin ice film;ice surface;constrained molecular dynamics simulations;HCl pollutants;HOCl pollutants;H bonded HCl-H2O aggregates;proton transfer;HCl ionization;nanoscale pollutant adsorption/penetration;200 K;H2O;HCl;HOCl