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Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for n-alkanes
Molecular simulation has the ability to predict various physical properties that are difficult to obtain experimentally. For example, we implement molecular simulation to predict the critical constants (i.e., critical temperature, critical density, critical pressure, and critical compressibility fac...
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| Publicado en: | J Chem Phys |
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| Autores principales: | , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
AIP Publishing LLC
2017
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5438279/ https://ncbi.nlm.nih.gov/pubmed/28527455 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4983406 |
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