Geometry and dynamics of formic and acetic acids adsorbed on ice

Energy optimization at 0 K and constrained molecular dynamics simulations at 250 K have been carried out to study adsorption and incorporation of formic and acetic acids on/in ice. The results show that the adsorption and incorporation processes are highly influenced by the formation of two H-bonds between the carboxyl function and two water molecules. The free energy profiles indicate that the two acid molecules are strongly trapped at the ice surface and that the incorporation of formic acid is favored when compared to acetic acid. These data are discussed within the context of tropospheric conditions. (C) 2002 Elsevier Science B.V. All rights reserved.