Molecular modeling of ionic liquid tribology: Semi-empirical bonding and molecular structure

Autor:	Phillip G. Wahlbeck, Naveed S. Nooruddin, W. Robert Carper
Rok vydání:	2007
Předmět:	Molecular model Inorganic chemistry Cationic polymerization chemistry.chemical_element Tribology Condensed Matter Physics Biochemistry Ion chemistry.chemical_compound chemistry Chemical engineering Silicon nitride Aluminium Ionic liquid Molecule Physical and Theoretical Chemistry
Zdroj:	Journal of Molecular Structure: THEOCHEM. 822:1-7
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2007.07.010
Popis:	The interactions between selected ionic liquids and either an aluminum oxide or a silicon nitride surface are modeled in this report using semi-empirical methods. The ionic liquids include a series of seven cationic imidazolium derivatives with PF 6 − as the anion. The tribological properties of these ionic liquids and their interactions with aluminum and Al–steel alloys are modeled using a smooth aluminum oxygen surface. The ionic liquids are allowed to form a complex with this surface and the enthalpies of complex formation are seen to correlate with the tribological properties of the seven ionic liquids. The seven ionic liquids are also complexed with a hexagonal silicon nitride surface and their tribological properties are predicted on the basis of complex formation enthalpies.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e6fc2e25d44026e1952b786b8a0b2d6e https://doi.org/10.1016/j.theochem.2007.07.010 Zobrazit plný text záznamu Full Text from ScienceDirect