NDA@SZTAKI

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

Szentirmai, Veronika

Szőri, Milán

Picaud, Sylvain

Jedlovszky, Pál

American Chemical Society

2016

QD Chemistry / kémia

QD02 Physical chemistry / fizikai kémia

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.

angol

Article

PeerReviewed

info:eu-repo/semantics/article

text

http://real.mtak.hu/46708/1/MAM_ice_REAL.pdf

Szentirmai, Veronika and Szőri, Milán and Picaud, Sylvain and Jedlovszky, Pál (2016) Adsorption of Methylamine at the Surface of Ice. A Grand Canonical Monte Carlo Simulation Study. JOURNAL OF PHYSICAL CHEMISTRY C, 120 (41). pp. 23480-23489. ISSN 1932-7447

http://real.mtak.hu/46708/

http://doi.org/10.1021/acs.jpcc.6b05863

MTMT:3140794; doi:10.1021/acs.jpcc.6b05863