Journal of Physical Chemistry B, Vol.108, No.45, 17425-17432, 2004
Experimental and theoretical adsorption study of ethanol on ice surfaces
Adsorption studies of ethanol on ice surfaces were performed by combining experimental and theoretical approaches. The experiments were conducted with use of a coated wall flow tube coupled to a mass spectrometric detector. The surface coverage increases with decreasing temperature and with increasing ethanol concentrations. The obtained experimental surface coverages were fitted according to the B.E.T. theory to determine the enthalpy of adsorption DeltaH(ads) and the monolayer capacity N-M: DeltaH(ads) = -57 +/- 8 kJ mol(-1), N-M = (2.8 +/- 0.8) x 10(14) molecule cm(-2). The adsorption characteristics of ethanol on a proton disordered Ih-(0001) ice surface were also jointly studied by performing classical molecular dynamics simulations. More specifically, the configurations of the molecules in their adsorption sites and the corresponding adsorption energies have been studied as a function of temperature and coverage. In the simulations, the saturation coverage is around N-M = 3.2 x 10(14) molecule cm(-2), and corresponds to an adsorption energy equal to -56.6 kJ mol-1, in good agreement with the experimental value. The results are discussed and compared with previous determinations for alcohols.