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Prediction of self‐diffusion coefficients of chemically diverse pure liquids by all‐atom molecular dynamics simulations
Molecular self‐diffusion coefficients underlie various kinetic properties of the liquids involved in chemistry, physics, and pharmaceutics. In this study, 547 self‐diffusion coefficients are calculated based on all‐atom molecular dynamics (MD) simulations of 152 diverse pure liquids at various tempe...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9804551/ https://www.ncbi.nlm.nih.gov/pubmed/36128785 http://dx.doi.org/10.1002/jcc.26975 |