Adsorption of Methylamine at the Surface of Ice. A Grand Canonical Monte Carlo Simulation Study

作者：Szentirmai Veronika; Szori Milan^*; Picaud Sylvain; Jedloyszky Pal^*

来源：Journal of Physical Chemistry C, 2016, 120(41): 23480-23489.

DOI：10.1021/acs.jpcc.6b05863

A series of 41 Monte Carlo simulations are performed in the grand canonical ensemble at 200 K to determine the adsorption isotherm and study in detail the adsorption of methylamine at the surface of I-h ice. The adsorption isotherm exhibits a plateau, corresponding to the saturated adsorption monolayer, in a broad range of chemical potentials and pressures. However, even this part of the adsorption isotherm deviates noticeably from the Langmuir shape. Shortly before condensation of methylamine occurs outer molecular layers also start building up. The remarkable stability of the adsorption monolayer is caused by the interplay of the hydrogen-bonding interaction between the adsorbed methylamine and surface water molecules and the dipolar interaction between neighboring adsorbed methylamines. As a consequence, the adsorbed methylamine molecules exhibit a rich orientational distribution relative to the ice surface, and the adsorption is accompanied by rather large energy change.

• 出版日期2016-10-20