Habartová A, Hormain L, Pluhařová E, Briquez S, Monnerville M, Toubin C, Roeselová M
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic , Flemingovo nám. 2, 16610 Prague 6, Czech Republic.
PhLAM Laboratory, UMR CNRS 8523, Université de Lille , Cité Scientifique, 59655 Villeneuve d'Ascq, France.
J Phys Chem A. 2015 Oct 1;119(39):10052-9. doi: 10.1021/acs.jpca.5b06071. Epub 2015 Sep 16.
Halogenated organics are emitted into the atmosphere from a variety of sources of both natural and anthropogenic origin. Their uptake at the surface of aerosols can affect their reactivity, for example, in processes that take part in ozone destruction due to production of reactive chlorine, bromine, and iodine radicals. Classical molecular dynamics (MD) simulations are carried out to investigate the interaction of small halomethane molecules of atmospheric relevance with a crystalline ice surface. The following halomethanes were studied: CH3Cl, CH2Cl2, CHCl3, CH3Br, CH2Br2, and CHBr3. MD simulations provide an invaluable insight into the adsorption behavior of halomethanes species. The adsorption energy is increasing as the number of halogen atoms is increasing. Moreover, brominated methanes exhibit a stronger interaction with the ice than their chlorinated analogs. Implications for the atmospheric chemistry are discussed.
卤代有机物通过从各种从自然和人为来源的各种途径排放到大气中。它们在气溶胶表面的吸附会影响其反应活性，例如，在由于活性氯、溴和碘自由基的产生而参与臭氧破坏的过程中。进行经典分子动力学（MD）模拟以研究与大气相关的小卤代甲烷分子与结晶冰表面的相互作用。研究了以下卤代甲烷：CH3Cl、CH2Cl2、CHCl3、CH3Br、CH2Br2和CHBr3。MD模拟为卤代甲烷物种的吸附行为提供了宝贵的见解。吸附能随着卤素原子数量的增加而增加。此外，溴代甲烷与冰的相互作用比其氯代类似物更强。讨论了对大气化学的影响。
