Molecular dynamics simulations of polymeric ionic liquid
Xubo Luo
Department of Chemical & Biomolecular Engineering, University of Tennessee
This page shows visualizations of the polymerized ionic liqiud(PolyIL): PolyAmC2-TF2N. These structures were created by Xubo Luo.
One of the main applications of polymeric ionic liquid(PolyIL) is the electrolyte in electrochemical devices, such as solar cells, lithium batteries, fuel cells, etc.1 PolyILs are polymer chains bearing the electrolyte groups.2 The ionic conductivity of PolyIL depends on the chemical structure of both the polymer backbone, ionic group and counter ion, mesophase morphology, glass transition temperature, etc.3 Hence, the deeper understanding of the structure of PolyILs is desired.
This project uses the molecular dynamics to investigate the structure and the self-diffusion of the anion in the polymeric ionic liquid. The material being studied is the ammonium based PolyIL: Poly(2-dimethylamino)-methylmethacrylate bis(trifluoromethylsulfonlyl)imide, i.e. (PolyAmC2-Tf2N). The cationic group is linked to the backbone via a long chain. PolyIL: [-C-C-]40 | C=O | O | C | C | C-N+-C-C | C Counter-ion: O O || || CF3 - S - N- - S - CF3 || || O O The box consisted of 10 polymer chains and 400 anions. The simulation was running under NVT ensemble at 600K, with the box size of 58.37^3 Angstrom^3, which was from the preliminary NpT simulation at ambient pressure. LAMMPS was used to perform the simulations. Radial distribution functions(RDFs), the self-diffusion coefficient was studied. Cluster analysis was also carried out to check the connectivity of the ionic groups and counter-ions.Interactive Structures
Color Legend:
- silver = C
- red = O
- blue = N
- yellow = S
- white = H
- green = F
References
(1) Lu, W.; Fadeev, A. G.; Qi, B.; Smela, E.; Mattes, B. R.; Ding, J.; Spinks, G. M.; Mazurkiewicz, J.; Zhou, D.; Wallace, G. G.; et al. Use of Ionic Liquids for $π$-Conjugated Polymer Electrochemical Devices. Science (80-. ). 2002, 297 (5583), 983–987.
(2) Mecerreyes, D. Polymeric Ionic Liquids: Broadening the Properties and Applications of Polyelectrolytes. Prog. Polym. Sci. 2011, 36 (12), 1629–1648. (3) Shaplov, A. S.; Lozinskaya, E. I.; Vygodskii, Y. S. Polymer Ionic Liquids: Synthesis, Design and Application in Electrochemistry as Ion Conducting Materials. Electrochem. Prop. Appl. Ion. Liq. 2010, 203–298.posted: April 2018.
updated: April 2018.