Effects of zwitterionic molecules on ionic association in ethylene oxide-based electrolytes was written by Nguyen, Manh Tien;Shao, Qing. And the article was included in Fluid Phase Equilibria in 2020.Reference of 112-49-2 This article mentions the following:
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. In the experiment, the researchers used many compounds, for example, 2,5,8,11-Tetraoxadodecane (cas: 112-49-2Reference of 112-49-2).
2,5,8,11-Tetraoxadodecane (cas: 112-49-2) belongs to ethers. Ether is less polar than esters, alcohols or amines because of the oxygen atom that is unable to participate in hydrogen bonding due to the presence of bulky alkyl groups on both sides of the oxygen atom. Ethers feature bent C–O–C linkages. In dimethyl ether, the bond angle is 111° and C–O distances are 141 pm. The barrier to rotation about the C–O bonds is low. The bonding of oxygen in ethers, alcohols, and water is similar. In the language of valence bond theory, the hybridization at oxygen is sp3.Reference of 112-49-2
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem