Adsorption of HF and HCl molecules on ice at 190 and 235 K from molecular dynamics simulations: Free energy profiles and residence times

Constrained molecular dynamics simulations are carried out to compare the adsorption/incorporation mechanism of two (nonionizable) hydrogen halide acid molecules HF and HCl on/in ice at typical stratospheric temperatures (190 and 235 K). From the determination of the free energy profiles, it is show...

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Veröffentlicht in:	The Journal of chemical physics 2003-06, Vol.118 (21), p.9814-9823
Hauptverfasser:	Toubin, C., Picaud, S., Hoang, P. N. M., Girardet, C., Lynden-Bell, R. M., Hynes, James T.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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