LiTFSI structure and transport in ethylene carbonate from molecular dynamics simulations

Article Abstract:

Molecular dynamics (MD) simulations using a many-body polarizable force field are performed on ethylene carbonate (EC) doped with lithium bistrifluoromethanesulfonamide (LiTFSI) salt as a function of temperature and salt concentration. The investigation of the Li(super +) transport mechanism has revealed that contribution from the Li(super +) diffusion together with its coordination shell to the total Li(super +) transport is similar to the contribution arising from Li(super +) exchanging solvent molecules in its first coordination shell with solvents from the outer shells.

Pharmaceutical Preparation Manufacturing, Pharmaceutical preparations, Services information, CHEMICALS AND ALLIED PRODUCTS, Other Basic Organic Chemical Manufacturing, Cyclic Crude and Intermediate Manufacturing, Medicinals and botanicals, Ethylene, Carbonates, Sulfonamides, Sulfonamide Preparations, Services, Chemical properties

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Force field development and MD simulations of poly(ethylene oxide)/LiBF4 polymer electrolytes

Article Abstract:

The many body polarizable and two body (TB) force fields for PEO/LiBF4 polymer electrolytes are developed. Analysis of the Li(super +) cation diffusion mechanism revealed that the Li(super +) cations with significant motion along poly(ethylene oxide) (PEO) chains have a much higher self diffusion coefficient than the Li(super +) cations that do not undergo a noticeable motion along PEO chains, which suggests that the Li(super +) motion along PEO makes an important contribution to the cation diffusion mechanism.

All Other Miscellaneous Chemical Product and Preparation Manufacturing, Chemical preparations, not elsewhere classified, Polyelectrolytes, Spectra, Structure

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Molecular dynamics simulation study of LiI-doped diglyme and poly(ethylene oxide) solutions

Article Abstract:

Molecular dynamics simulations of diglyme/LiI solutions are compared with previous simulations of 12-repeat-unit PEO/LiI melts at 363 and 450 K. The number of free ions was found to be smaller and the degree of ion aggregation greater in the diglyme/LiI solutions compared to PEO/LiI.

Science & research, Research, Electric properties, Simulation methods, Simulation

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