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

Autor:	Sylvain Picaud, P.N.M. Hoang, Jean-Claude Rayez, B. Collignon
Rok vydání:	2005
Předmět:	ONIOM Chemistry Ab initio Pharmaceutical Science medicine.disease_cause Soot Adsorption Complementary and alternative medicine Computational chemistry Chemical physics medicine Molecule Pharmacology (medical) Crystallite Graphite Cluster analysis
Zdroj:	Computing Letters. 1:277-287
ISSN:	1574-0404
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::21012ccec3d26776084c14770cd3ab8d https://doi.org/10.1163/157404005776611358 Zobrazit plný text záznamu