Simulations of dielectric constants and viscosities of organic electrolytes by quantum mechanics and molecular dynamics was written by Yamaguchi, Toru;Yamada, Hidetaka;Fujiwara, Takayuki;Hori, Kenji. And the article was included in Journal of Molecular Liquids in 2020.Recommanded Product: 2,5,8,11-Tetraoxadodecane This article mentions the following:
Dielec. constants and viscosities are important phys. properties of organic electrolytes. Therefore, predicting these properties by practical computer simulations is valuable for developing new batteries. Here, a combination of quantum mech. calculations and mol. dynamics simulations was used to predict these properties for 17 electrolytes. The computed results were assembled using the Kirkwood-Onsager and the Green-Kubo relational equation to obtain the dielec. constants and viscosities, resp. In particular, Kirkwood’s g-factors were derived based on the method developed by Zhang et al. in 2016. The coefficients of determination (R2) for the dielec. constants and viscosities were calculated to be 0.9875 and 0.9230, resp. It was confirmed that both quantum mech. calculations for elec. properties and mol. dynamics simulations for macroscopic effects can well reproduce the abovementioned properties for a wide range of organic electrolytes. In the experiment, the researchers used many compounds, for example, 2,5,8,11-Tetraoxadodecane (cas: 112-49-2Recommanded Product: 2,5,8,11-Tetraoxadodecane).
2,5,8,11-Tetraoxadodecane (cas: 112-49-2) belongs to ethers. Relative to alcohols, ethers are generally less dense, are less soluble in water, and have lower boiling points. They are relatively unreactive, and as a result they are useful as solvents for fats, oils, waxes, perfumes, resins, dyes, gums, and hydrocarbons. Vapours of certain ethers are used as insecticides, miticides, and fumigants for soil. At room temperature, ethers are pleasant-smelling colourless liquids. Relative to alcohols, ethers are generally less dense, are less soluble in water, and have lower boiling points. They are relatively unreactive, and as a result they are useful as solvents for fats, oils, waxes, perfumes, resins, dyes, gums, and hydrocarbons. Vapours of certain ethers are used as insecticides, miticides, and fumigants for soil.Recommanded Product: 2,5,8,11-Tetraoxadodecane
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem