Ordering of Imidazolium-Based Ionic Liquids at the α-Quartz(001) Surface: A Molecular Dynamics Study

Autor:	Georges Wipff, Nicolas Sieffert
Rok vydání:	2008
Předmět:	Surface (mathematics) Silane Surfaces Coatings and Films Electronic Optical and Magnetic Materials Solvent Silanol chemistry.chemical_compound Hydrolysis Molecular dynamics General Energy chemistry Ionic liquid Organic chemistry Physical chemistry Physical and Theoretical Chemistry Quartz
Zdroj:	The Journal of Physical Chemistry C. 112:19590-19603
ISSN:	1932-7455 1932-7447
DOI:	10.1021/jp806882e
Popis:	We report a molecular dynamics study of ionic liquids (ILs) at the α-quartz(001) surface. The studied ILs are based on the 1-butyl-3-methylimidazolium (BMI+) cation and different anions Y− (Y = Cl, BF4, PF6, and Tf2N) of increasing size and hydrophobicity. Two chemically different quartz(001) model surfaces were compared: a fully hydrolyzed surface covered by silanol groups, and a more “apolar” surface, covered by silane groups. All studied ILs are found to be well-ordered at the solid/liquid interfaces, in a different manner, depending on the solid surface. Interactions with the Si(OH)2 surface are mainly determined by the H-bonding attractions of solvent anions with silanol groups. The BMI+ cations are oriented more or less parallel to the surface, depending on the nature of Y−. This contrasts with the SiH2 surface that displays repulsive interactions with all Y− anions (excepted Tf2N−) and is mainly solvated by BMI+ cations, oriented parallel to the surface. For the [BMI][Tf2N] and [BMI][Cl] ILs, the c...
Databáze:	OpenAIRE
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