Cargando…
Quantum chemical investigation of the effect of alkali metal ions on the dynamic structure of water in aqueous solutions
We report quantum chemical molecular dynamics (MD) simulations based on the density-functional tight-binding (DFTB) method to investigate the effect of K(+), Na(+), and Mg(2+) ions in aqueous solutions on the static and dynamic structure of bulk water at room temperature and with various concentrati...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2022
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9480497/ https://www.ncbi.nlm.nih.gov/pubmed/36275866 http://dx.doi.org/10.1039/d2ra04563j |