On the uptake of ammonia by the water/vapor interface

Marcelo Carignano, M. M. Jacob, E. E. Avila

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)3676-3679
Number of pages4
JournalJournal of Physical Chemistry A
Volume112
Issue number16
DOIs
Publication statusPublished - 24 Apr 2008
Externally publishedYes

Fingerprint

Steam
Ammonia
water vapor
ammonia
Molecular Dynamics Simulation
internal energy
Free energy
Interfaces (computer)
Molecular dynamics
Gases
free energy
molecular dynamics
Molecules
Computer simulation
gases
molecules
simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

On the uptake of ammonia by the water/vapor interface. / Carignano, Marcelo; Jacob, M. M.; Avila, E. E.

In: Journal of Physical Chemistry A, Vol. 112, No. 16, 24.04.2008, p. 3676-3679.

Research output: Contribution to journalArticle

Carignano, Marcelo ; Jacob, M. M. ; Avila, E. E. / On the uptake of ammonia by the water/vapor interface. In: Journal of Physical Chemistry A. 2008 ; Vol. 112, No. 16. pp. 3676-3679.
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