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Clustering of water molecules on model soot particles: an ab initio study

In: Computing Letters
Authors:
B. Collignon Laboratoire de Physique Moléculaire - UMR CNRS 6624 Université de Franche-Comté 16 route de Gray 25030 Besançon Cedex France

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P.N.M. Hoang Laboratoire de Physique Moléculaire - UMR CNRS 6624 Université de Franche-Comté 16 route de Gray 25030 Besançon Cedex France

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S. Picaud Laboratoire de Physique Moléculaire - UMR CNRS 6624 Université de Franche-Comté 16 route de Gray 25030 Besançon Cedex France

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J.C. Rayez Laboratoire de Physico-Chimie Moléculaire - UMR CNRS 5803 Université de Bordeaux I 351 cours de la Libération F-33405 Talence Cedex France

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Online Publication Date:
06 Mar 2005
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Clustering of water molecules on model soot particles is studied by means of quantum calculations based on the ONIOM approach. The soot particles are modeled by anchoring OH or COOH groups on the face side or on the edges of a graphite crystallite of nanometer size. The quantum calculations aim at characterizing the adsorption properties (structure and adsorption energy) of small water aggregates containing up to 5 water molecules, in order to better understand at a molecular level the role of these OH and COOH groups on the behavior with respect to water adsorption of graphite surface modelling soot emitted by aircraft.

Title:
Clustering of water molecules on model soot particles: an ab initio study
Article Type:
Research Article
DOI:
https://doi.org/10.1163/157404005776611358
Language:
English
Pages:
277–287
Keywords:
ab initio calculation; water adsorption; soot
In:
Computing Letters
In:
Volume 1: Issue 4
Received:
07 Jul 2005
Accepted:
10 Oct 2005
Publisher:
VSP
E-ISSN:
1574-0404
Subjects:
Mathematics & Computer Sciences, Biology

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