Universität zu Köln

Kohagen, Miriam, Brehm, Martin ORCID: 0000-0002-6861-459X, Lingscheid, Yves, Giernoth, Ralf ORCID: 0000-0003-2282-6586, Sangoro, Joshua ORCID: 0000-0002-5483-9528, Kremer, Friedrich, Naumov, Sergej, Iacob, Ciprian ORCID: 0000-0001-7982-0586, Kaerger, Joerg, Valiullin, Rustem ORCID: 0000-0001-5028-7642 and Kirchner, Barbara (2011). How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-methylimidazolium Bromide. J. Phys. Chem. B, 115 (51). S. 15280 - 15289. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-5207

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Abstract

The virtual laboratory allows for computer experiments that are not accessible via real experiments. In this work, three previously obtained charge sets were employed to study the influence of hydrogen bonding on imidazolium-based ionic liquids in molecular dynamics simulations. One set provides diffusion coefficients in agreement with the experiment and is therefore a good model for real-world systems. Comparison with the other sets indicates hydrogen bonding to influence structure and dynamics differently. Furthermore, in one case the total charge was increased and in another decreased by 0.1 e. Both the most acidic proton as well as the corresponding carbon atom were artificially set to zero, sequentially and simultaneously. In the final setup a negative charge was placed on the proton in order to introduce a barrier for the anion to contact the cation via this most acidic hydrogen atom. The following observations were made: changing the hydrogen bonding ability strongly influences the structure while the dynamic properties, such as diffusion and viscosity, are only weakly changed. However, the introduction of larger alterations (stronger hydrogen bonding and antihydrogen bonding) also strongly influences the diffusion coefficients. The dynamics of the hydrogen bond, ion pairing, and the ion cage are all affected by the level of hydrogen bonding. A change in total charges predominantly influences transport properties rather than structure. For ion cage dynamics with respect to transport porperties, we find a good correlation and a weak or no correlation for the ion pair or the hydrogen bond dynamics, respectively. Nevertheless, the hydrogen bond does influence ion cage dynamics. Therefore, we confirm that ionic liquids rather consist of loosely interacting counterions than of discrete ion pairs. Hydrogen bonding affects the properties only in a secondary or indirect manner.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Kohagen, Miriam UNSPECIFIED UNSPECIFIED UNSPECIFIED Brehm, Martin UNSPECIFIED orcid.org/0000-0002-6861-459X UNSPECIFIED Lingscheid, Yves UNSPECIFIED UNSPECIFIED UNSPECIFIED Giernoth, Ralf UNSPECIFIED orcid.org/0000-0003-2282-6586 UNSPECIFIED Sangoro, Joshua UNSPECIFIED orcid.org/0000-0002-5483-9528 UNSPECIFIED Kremer, Friedrich UNSPECIFIED UNSPECIFIED UNSPECIFIED Naumov, Sergej UNSPECIFIED UNSPECIFIED UNSPECIFIED Iacob, Ciprian UNSPECIFIED orcid.org/0000-0001-7982-0586 UNSPECIFIED Kaerger, Joerg UNSPECIFIED UNSPECIFIED UNSPECIFIED Valiullin, Rustem UNSPECIFIED orcid.org/0000-0001-5028-7642 UNSPECIFIED Kirchner, Barbara UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-483243
DOI:	10.1021/jp206974h
Journal or Publication Title:	J. Phys. Chem. B
Volume:	115
Number:	51
Page Range:	S. 15280 - 15289
Date:	2011
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1520-5207
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language MOLECULAR-DYNAMICS; ELECTRONIC-STRUCTURE; CATION RING; FIELD; METHYLATION; POSITION Multiple languages Chemistry, Physical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/48324