Molecular Insight into the Structure and Dynamics of LiTf 2 N/Deep Eutectic Solvent: An Electrolyte for Li-ion Batteries Kishant Kumar a,* , Anand Bharti b , Rudra Kumar c a Department of Chemical Engineering, National Institute of Technology Warangal, Warangal, Telangana, India–506004 b Department of Chemical Engineering, Birla Institute of Technology Mesra, Ranchi, Jharkhand, India–835215 c EIC Sustainable and Civil Technologies, Tecnol´ogico de Monterrey, Monterrey, N.L., 64849, Mexico Abstract Two choline based deep eutectic solvent namely ethaline and glyceline have been used in different applications such as metal extraction, solubility and in elec- trochemistry because of its easy availability, inexpensive and non-toxic nature. In this work, molecular dynamics simulation was employed to study the struc- tural and transport properties of ethaline and glyceline when blended with Li + based salt (Lithium Bis (trifluoromethane sulfonyl) imide (LiTf 2 N)) in varying concentration for the application as electrolytes in lithium ion batteries. The effect of varying temperature and concentration on the structural and transport properties were explored to understand the diffusion of Li + at atomic level. Radial distribution function (RDF) between Li + and Cl - was observed to be strongly correlated and aggloromates upon increasing concentration of lithium salt. For the ethaline case, almost all the chloride ion i.e. ∼ 100 was found to be involved in the hydrogen bonding as acceptor with the oxygen of ethylene glycol as donor, which significantly decreases upon increasing salt concentration un- like the case with glyceline. Therefore, chloride ions interacts strongly with the Li + of added salt resulting into agglomeration of Li–Cl particles. In addition, * Corresponding authors Email addresses: kishant@nitw.ac.in (Kishant Kumar), abharti@bitmesra.ac.in (Anand Bharti) Preprint submitted to Elsevier April 8, 2021