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Estimates of Electrical Conductivity from Molecular Dynamics Simulations: How to Invest the Computational Effort
[Image: see text] Although the electrical conductivity of an electrolyte can be estimated from the molecular dynamics trajectory, it is often a challenging task because of the need to obtain a substantial amount of data to ensure sufficient averaging. Here, we present an analysis on the convergence...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7604855/ https://www.ncbi.nlm.nih.gov/pubmed/33063509 http://dx.doi.org/10.1021/acs.jpcb.0c07704 |