Naslov
Insights from molecular dynamics simulations on static and dynamic properties of [C2MIM][NTf2] ionic liquids

Autori
Vučemilović-Alagić, Nataša ; Stepić, Robert ; Wick, Christian R. ; Banhatti, Radha ; Haumann, Marco ; Wasserscheid, Peter ; Libuda, Jörg ; Harting, Jens ; Smith, Ana-Sunčana ; Smith, David Matthew

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, ostalo, znanstveni

Skup
4th Grandmaster Early-Career Workshop in Physics

Mjesto i datum
Split, Hrvatska, 01.09.2019. - 07.09.2019

Vrsta sudjelovanja
Poster

Vrsta recenzije
Podatak o recenziji nije dostupan

Ključne riječi
ionic liquid ; nanoconfinement ; molecular dynamics simulations ; radial distributions ; interface-normal number density

Sažetak
Our model3 enables us to reproduce the experimentally observed X-ray reflectivity, surface tension and diffusion coefficients with reasonable accuracy. Structuring at both solid- liquid and vacuum-liquid interface are also verfiyed with new experimental data, namley the cis conformation of the anion at the solid- liquid intreface. Similarly, the cation tail is pointing towards the vacuum. We have adressed the influence of the model system size and delineated the importance of rigorous sampling.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

Napomena
Cluster of Excellence: EAM, Erlangen, Germany

POVEZANOST RADA