화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.112, No.16, 3676-3679, 2008
On the uptake of ammonia by the water/vapor interface
The passage of a single ammonia molecule from an infinitely dilute gas through the water/vapor interface is studied by constrained molecular dynamics simulations. The free energy of the system as a function of the distance between the ammonia and the interface has a minimum in the interfacial region. It is found that the preference of the ammonia for the interface is mainly due the disruption of the solvent structure caused by the ammonia in the bulk region, which results in an increase of the solvent internal energy.