Effects of Me–Solvent Interactions on the Structure and Infrared Spectra of MeTFSI (Me = Li, Na) Solutions in Carbonate Solvents—A Test of the GFN2-xTB Approach in Molecular Dynamics Simulations

We investigated the performance of the computationally effective GFN2-xTB approach in molecular dynamics (MD) simulations of liquid electrolytes for lithium/sodium batteries. The studied systems were LiTFSI and NaTFSI solutions in ethylene carbonate or fluoroethylene carbonate and the neat solvents....

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Detalles Bibliográficos
Autores principales: Wróbel, Piotr, Eilmes, Andrzej
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10537190/
https://www.ncbi.nlm.nih.gov/pubmed/37764512
http://dx.doi.org/10.3390/molecules28186736

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10537190/
https://www.ncbi.nlm.nih.gov/pubmed/37764512
http://dx.doi.org/10.3390/molecules28186736

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