October 28, 2021

Hosein Eslami

Faculty: Faculty of Nano and Biotechnology


Title Atomistic insights into structure, ion-pairing and ionic conductivity of 1-ethyl-3-methylimidazolium methylsulfate [Emim][MeSO4] ionic liquid from molecular dynamics simulation
Type Article
Diffusion coefficient Ionic conductivity Ionic liquids Molecular dynamics simulation Radial distribution function
DOI https://doi.org/10.1016/j.molliq.2021.115803
Researchers Hamideh Basouli (First researcher) , Farkhondeh Mozaffari (Second researcher) , Hosein Eslami (Third researcher)


Molecular dynamics (MD) simulation was accomplished to study the thermodynamic, structural, and dynamical properties of 1-ethyl-3-methylimidazolium methylsulfate [Emim][MeSO4] ionic liquid (IL) at different temperatures and atmospheric pressure. The calculated density, thermal expansion coefficient, diffusion coefficient, and electrical conductivity were in good agreement with experimental data. Our results indicated that the large deviation between calculated ionic conductivity from Nernst-Einstein approximation and experimental data is corrected by considering the role of counterion joint translations. Also considering the ion-ion, co-ion and counterion coupling effects in ionic conductivity calculating with collective mean square displacement from the Einstein law improved the accuracy of the calculated ionic conductivity. The low activation energies and short relaxation times of hydrogen bond (HB) as well as low enthalpy of HBs disclose that the effect of HB compared to columbic interactions in determining the structural and dynamical properties in this IL is not prevailing. The HB dissociation takes place in subpicosecond duration with a quick rotation of anions without translational motions but fracture ion-pair happens with great criterion translational motion of cation and anion in the nanosecond regime. The connection between counterions exchange that is the microscopic property and macroscopic diffusion process is proven with the closeness of activation energies and relaxation time of ion-pairing and diffusion.