BIBLIOS

Tipo
Artigos em Conferência

Tipo de Documento
Resumo

Título
INTERACTIONS AND INTERFACIAL ORDERING OF IONIC LIQUIDS WITH CARBON NANOMATERIALS

Participantes na publicação
João França (Author)
Agílio A. H. Pádua (Author)
Carlos Nieto de Castro (Author)
Dep. Química e Bioquímica
CQE

Resumo
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
Katherina Schroder


Instituição
FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DE LISBOA

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

Identificadores da Publicação
ISBN - 9783950401745

Local
Vienna, Austria

Organizadores
Institute of Applied Synthetic Chemistry, TU-Wien

Editora
TU-Wien

Coleção
Abstract Book



Identificadores do Documento
URL - http://euchem2016.book-of-abstracts.com/programme/confirmed-poster-presentations/

Keywords
Ionanofluids Carbon nanomaterials Interfacial Ordering Ionic Liquids