Acetic acid-water interaction in solid interfaces

The Journal of Physical Chemistry. B
A Allouche, S Bahr

Abstract

The adsorption of acetic acid on a proton-ordered water ice surface is modeled using periodic plane-waves density-functional theory. The structures of acetic acid adsorbed as a monomer or oligomers, hydrated or not, are calculated through gradient optimization. The resulting quantum electronic density of states are compared to metastable impact electron spectroscopy (MIES) results and lead to selection of the most plausible structures of acetic acid on water ice. Hypotheses are formulated for the structure of the acid film growing on the ice surface including mainly cyclic dimers and hydrated forms. Adsorptions of single water molecules on acetic acid crystal surfaces are also studied after optimization of the acetic acid crystal bulk and surface structure. More comparisons with spectroscopic studies are proposed in the accompanying paper.

References

Apr 15, 1993·Physical Review. B, Condensed Matter·K LaasonenD Vanderbilt
Jul 13, 2005·The Journal of Chemical Physics·A Allouche
Jul 13, 2005·The Journal of Chemical Physics·S BahrA Allouche
Sep 16, 2005·The Journal of Chemical Physics·S PicaudPh Mirabel
Apr 28, 2006·The Journal of Physical Chemistry. B·S BahrT Chiavassa
Jul 21, 2006·The Journal of Physical Chemistry. B·C Magnus JohnsonChristofer Leygraf
May 1, 1999·Journal of Computational Chemistry·Carles ColominasModesto Orozco

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Citations

Feb 9, 2012·The Journal of Physical Chemistry. a·Manolis N RomaniasPanos Papagiannakopoulos
Dec 21, 2012·The Journal of Physical Chemistry. a·Adéla KřepelováMarkus Ammann
May 21, 2010·Physical Chemistry Chemical Physics : PCCP·Michaël KerbratMarkus Ammann
Jun 11, 2009·The Journal of Chemical Physics·S Bahr, V Kempter
Apr 10, 2008·The Journal of Chemical Physics·S BahrV Kempter
Nov 11, 2014·The Journal of Physical Chemistry. a·Manolis N RomaniasPanos Papagiannakopoulos
Jun 10, 2015·The Journal of Physical Chemistry. a·Daren J BurkeWendy A Brown
Dec 18, 2008·Physical Chemistry Chemical Physics : PCCP·Bin Ouyang, Brian J Howard
Jun 1, 2014·The Journal of Physical Chemistry. B·Panos PapagiannakopoulosJan B C Pettersson
Nov 2, 2015·The Journal of Chemical Physics·Daren J BurkeWendy A Brown
Aug 2, 2008·Langmuir : the ACS Journal of Surfaces and Colloids·Hui Yan, Liang T Chu
Aug 14, 2008·The Journal of Physical Chemistry. a·Anne CoupeaudIsabelle Couturier-Tamburelli
Apr 28, 2006·The Journal of Physical Chemistry. B·S BahrT Chiavassa

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