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Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field
[Image: see text] For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems with low diffusion coefficients molecular dynamics can be prohibitively expensive....
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6460401/ https://www.ncbi.nlm.nih.gov/pubmed/30811190 http://dx.doi.org/10.1021/acs.jctc.8b01255 |