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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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| Yayımlandı: | J Chem Phys |
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| Asıl Yazarlar: | , , |
| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
AIP Publishing LLC
2017
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| Konular: | |
| Online Erişim: | 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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