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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....
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2023
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| 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 |