Nguyen, Manh Tien published the artcileEffects of zwitterionic molecules on ionic association in ethylene oxide-based electrolytes, Computed Properties of 143-24-8, the main research area is zwitterion ethylene oxide electrolyte ionic association mol dynamic simulation.
This work investigates the effect of zwitterionic mols. on ionic association in ethylene oxide (EO)-based electrolytes using mol. dynamics simulations. Zwitterionic mols. can associate with cations and anions because they possess both pos. and neg. charged groups. This unique feature can be leveraged to develop electrolytes with high ionic conductivity if we understand how zwitterionic mols. influence ionic associations We investigate the ionic associations in the electrolytes composed of oligo(ethylene oxide) (EO) (EOx, x = 2, 3, 4, and 5), LiTFSI and zwitterionic mols. containing cationic imidazole group and anionic sulfonate group using mol. dynamics simulations. The analyzed properties include the radial distribution functions between Li+, [TFSI]-, EOx and zwitterionic mols., the structures and dynamics of Li+-[TFSI]-, Li+- EOx and Li+-zwitterion associations, and the diffusion coefficients of Li+, [TFSI]-, EOx and zwitterionic mols. The simulation results show two distinct effects of zwitterionic mols. on ionic associations in the electrolytes. First, they could release Li+ from the trapping effect of EOx chains and accelerate Li+ transport. Second, they can associate with Li+ themselves and slow down the Li+ transport. The competition between these two effects relates to the length of the EOx chains. Our simulations suggest that zwitterionic mols. could help manipulate the ionic conductivity of polyethylene oxide electrolytes.
Fluid Phase Equilibria published new progress about Battery electrolytes. 143-24-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11,14-Pentaoxapentadecane, and the molecular formula is C10H22O5, Computed Properties of 143-24-8.
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem