Details zur Publikation

Kategorie Textpublikation
Referenztyp Zeitschriften
DOI 10.1002/cphc.201500471
Volltext Shareable Link
Titel (primär) Domain analysis in nanostructured liquids: a post-molecular dynamics study at the example of ionic liquids
Autor Brehm, M.; Weber, H.; Thomas, M.; Hollóczki, O.; Kirchner, B.
Quelle ChemPhysChem
Erscheinungsjahr 2015
Department OEC
Band/Volume 16
Heft 15
Seite von 3271
Seite bis 3277
Sprache englisch
Supplements https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fcphc.201500471&file=cphc201500471-sup-0001-misc_information.pdf
UFZ Querschnittsthemen RU3;
Abstract

In the present computational work, we develop a new tool for our trajectory analysis program TRAVIS to analyze the well-known behavior of liquids to separate into microphases. The dissection of the liquid into domains of different subsets, for example, in the case of fluorinated ionic liquids with anionic and cationic head groups (forming together the polar domain), fluorous, and alkyl subsets is followed by radical Voronoi tessellation. This leads to useful average quantities of the subset neighbor count, that is, the domain count that gives the amount of particular domains in the liquid, the domain volume and surface, as well as the isoperimetric quotient, which provides a measure of the deviation of the domains from a spherical shape. Thus, the newly implemented method allows analysis of the domains in terms of their numbers and shapes on a qualitative and also quantitative basis. It is a simple, direct, and automated analysis that does not need evaluation of the structure beforehand in terms of, for example, first solvent shell minima. In the microheterogeneous ionic liquids that we used as examples, the polar subsets always form a single domain in all investigated liquids. Although the fluorous side chains are also more or less connected in one or, maximally, two domains, the alkyl phases are dispersed.

dauerhafte UFZ-Verlinkung https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=16753
Brehm, M., Weber, H., Thomas, M., Hollóczki, O., Kirchner, B. (2015):
Domain analysis in nanostructured liquids: a post-molecular dynamics study at the example of ionic liquids
ChemPhysChem 16 (15), 3271 - 3277 10.1002/cphc.201500471