Molecular dynamics simulations of lithium alkyl carbonates

Article Abstract:

A quantum chemistry-based many-body polarizable force field is developed for two model solid-electrolyte interphase (SEI) components that include dilithium ethylene dicarbonate (Li2EDC) and lithium, methyl carbonate (LiMC). The temperature dependence of the ionic conductivity of the SEI model compounds Li2EDC and LiMC is found to be significantly stronger than that of liquid electrolytes, yielding extrapolated conductivities of the Li2EDC on order of [10.sup.-10] S/cm at -30 degrees Celsius.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Lithium Carbonate, Electric properties, X-ray spectroscopy, Mechanical properties, Structure

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[Li.sup.+] cation environment, and mechanical properties of the LiTFSI doped N-methyl-N-alkylpyrrolidium[.sup.+.T]FS[I.sup.-] ionic liquids

Article Abstract:

Molecular dynamics simulations are performed on N-methyl-N-propylpyrrolidium bis-(trifluoromethanesulfonyl)imide (mppy[.sup.+.T]FS[I.sup.-]) and N,N-dimethyl-pyrrolidinium bis(trifluoromethanesulfonyl)-imide (mmpy[.sup.+.T]FS[I.sup.-]) ionic liquids (ILs) doped with 0.25 mol fraction LiTFSI salt. The time-dependent shear modulus for the LiTFSI doped ILs is found to be similar to that for a model poly(ethylene oxide)/LiTFSI polymer electrolyte on the subnanosecond time scale.

Plastics Material and Resin Manufacturing, Plastics materials and resins, Polyethylene, Polymers, Chemical properties

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Conformational and structural properties

Article Abstract:

Research was conducted to examine the conformational and structural properties of 12-dimethoxyethane (DME) by molecular dynamics simulations of solutions of DME and water. Results indicate that DME does not fit into the water oxygen network. Findings also reveal that the local structure of water around the ether, including the extent of hydrogen bonding, does not depend strongly on the conformational geometry of the DME for dilute solution.

Research, Conformational analysis, Ethanes, Ethane

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