Structure and dynamics of N-methyl-N-propylpyrrolidinium bis(trifluoromethanesulfonyl)imide ionic liquid from molecular dynamics simulations

Article Abstract:

Molecular dynamics (MD) simulations were carried out on N-methyl-N-propylpyrrolidinium bis(trifluoromethanesulfonyl)imide from 303 to 393K to improve understanding of the structure and ion transport of this ionic liquid. Results revealed that the correlation of ion motion was found to lower ionic conductivity by approximately one-third from the expected value based upon ion self-diffusion coefficients.

Ionic solutions, Structure, Methyl groups, Methyl compounds

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Development of many-body polarizable force fields for Li-battery components: 1. Ether, alkane, and carbonate-based solvents

Article Abstract:

The dependence of the electron correlation contribution to the dimer binding energy on basis-set size and level of theory was investigated as a function of molecular separation for a number of alkane, ether, and ketone dimers. Molecular dynamics simulations of the force fields accurately predicted structural, dynamic, and transport properties of liquids and unentangled polymer melt.

Primary Battery Manufacturing, Primary batteries, dry and wet, Lithium Dry Cell Batteries, Alkanes, Lithium cells, Lithium batteries, Ethers, Ethers (Class of compounds), Electron configuration, Atomic properties

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Quasielastic neutron-scattering study of the local dynamics of poly(ethylene glycol) dimethyl ether in aqueous solution

Article Abstract:

Motion of relatively short PEG-DME molecules in aqueous solution as a function of concentration is studied for comparison with the results of recent molecular dynamics simulations. The minimum short range PEGDME motions in the range of 0.78 < W(sub p) < 0.90 predicted by MD simulations is also experimented.

All Other Basic Organic Chemical Manufacturing, CHEMICALS AND ALLIED PRODUCTS, Ethylene Glycol, Observations, Aqueous solution reactions

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