BIBLIOS

Document type
Conference papers

Document subtype
Abstract

Title
INTERACTIONS AND INTERFACIAL ORDERING OF IONIC LIQUIDS WITH CARBON NANOMATERIALS

Participants in the publication
João França (Author)
Agílio A. H. Pádua (Author)
Carlos Nieto de Castro (Author)
Dep. Química e Bioquímica
CQE

Summary
Suspensions of nano-sized objects in ionic liquids have raised an enormous interest in various areas of application, for example new solvents for chemical modification of nanomaterials and use of nanofluids in electronic and electrochemical devices, benefiting from their interfacial and bulk properties. However, the enormous variety of possible ionic fluids and their complexity pose challenges to the establishment of simple structure-property relations that can guide the choice of the best materials. A fundamental understanding at the level of molecular interactions (Figure 1), structure and dynamics is essential. \\\\nIn this communication we report a study of the interactions between carbon nanomaterials, such as graphene and carbon nanotubes, and room temperature ionic liquids primarily based on the imidazolium cation and cyano-based anions [1]. A molecular interaction model between these two types of material was developed based on quantum calculations (DFT) suitable for non-covalent interaction and a classical site-site potential function was fitted to these results. Polarization of the carbon surface by the ions of the liquid is also included. Then this model is used in molecular dynamics simulations of carbon nanotubes in ionic liquids. Structural quantities are obtained in two situations: in the interfacial layer of ionic liquid surrounding/at the surface of the nanomaterial and in the ionic liquid confined inside the

Editor(s)
Katherina Schroder


Institution
FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DE LISBOA

Event
26th EUCHEM on Molten Salts and Ionic Liquids, 3-8, 2016

Publication Identifiers
ISBN - 9783950401745

Address
Vienna, Austria

Organizers
Institute of Applied Synthetic Chemistry, TU-Wien

Publisher
TU-Wien

Collection
Abstract Book



Document Identifiers
URL - http://euchem2016.book-of-abstracts.com/programme/confirmed-poster-presentations/

Keywords
Ionanofluids Carbon nanomaterials Interfacial Ordering Ionic Liquids