Molecular Dynamics Simulations of amino acid ionic liquids

We have carried out the molecular dynamics (MD) simulation to support the experimental results and to describe the microstructure and dynamic properties of the synthesized amino acid ionic liquids (AAILS). MD simulation has been used in order to calculate densities (d) radial distribution function (RDFs), combined distribution functions (CDFs), spatial distribution functions (SDFs), mean-square displacements (MSD), and self-diffusion coefficient (Di). The density of simulation data is in good agreement with experimental data.