Mirella SIMOES SANTOS1, Paulo Cesar TELLES DE SOUZA2, Agilio PADUA1
1Laboratoire de Chimie, ENS de Lyon, Lyon, France
2Institut de Biologie et Chimie des Protéines - IBCP, Lyon, France
Ionic liquid crystals (ILCs) are promising materials for developing novel energy storage devices. While they are in the liquid-crystalline phase, they are also constituted only by ions. Thus, ILCs combine the advantage of both liquid crystals and ionic liquids, such as self-assembly ability, tunable-by-design character, anisotropic properties, and chemical stability. Molecular simulations complement experimental developments with the molecular understanding of the governing factors of the properties of ionic liquid crystals. In this work, we use atomistic and coarse-grained simulations to investigate how different anions impact the formation of mesophases and the properties of ionic liquid crystals. Here, imidazolium-based cations are considered [R1R2Im+], while the anions ?dicyanamide [dca-], ?bis(trifluoromethanesulfonyl)amide [ntf2-], ?bis-(fluorosulfonyl)imide [fsi-], triflate [otf-], mesylate [MsO-], bromide [Br-], and iodide [I-]. For the atomistic simulations, we used the CL&Pol force field, a polarizable force field for ionic liquids. For the coarse-grained simulations, we developed the Martini 3 force field parameters for the ions of interest. The atomistic simulations allow us to investigate specific interactions between the ions and their impact on the structure of the mesophases. In contrast, the coarse-grained simulations enable us to explore a broader range of conditions and properties of the ionic liquid crystals of interest.