Supplementary material for the calculation of dynamical properties in ionic liquids

Instructions: 1.- In a terminal, go to the unzip folder and run the command: make You need to have a Unix-based distribution and the GCC compilers, including gfortran. 2.- Run the executable: ./MSA_ionliq_SCGLE It will ask you the volume fraction and the reduced temperature. After the execution, the current directory will have several files with dynamical data: Fself_eta... The "Self" Intermediate Scattering Function (ISF) matrix for both species (More information available in the Manuscript) Fcol_eta... The "Colective" ISF matrix. Wt_eta... The Mean Square Displacement for both species. Sk_eta... The Static Structure Factor matrix. DL_eta... The Long-time Difussion Coefficient for both species. Important note: The default ionic configuration is: Particule 1 Charge: 1 Particule 2 Charge: -3

In order to develop a theoretical model for the description of properties of interest in ionic liquids, the SCGLE (Self-consistent Generalized Langevin Equation Theory) by Medina was used, using as an input the analytical solution for the structure factor of a mixture of charged spheres found by Blum and Hiroike. The objective is to develop a framework that correctly predicts properties of interest such as the diffusion coefficients and the conductivity for materials such as molten salts, electrolytes and ionic superconductors. Our results are in process of publication and can be checked with the aid of a Fortran code run through a make file. Download file here