| Download | - View author's version: Molecular solvation theory studies of liquid oleyl alcohol and molecular partitioning in water-oleyl alcohol mixture (PDF, 453 KiB)
- View supplementary information: Molecular solvation theory studies of liquid oleyl alcohol and molecular partitioning in water-oleyl alcohol mixture (PDF, 261 KiB)
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| DOI | Resolve DOI: https://doi.org/10.1016/j.cplett.2021.138726 |
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| Author | Search for: Roy, Dipankar; Search for: Kovalenko, Andriy1 |
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| Affiliation | - National Research Council of Canada. Nanotechnology
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| Format | Text, Article |
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| Subject | 3D-reference interaction site model; liquid oleyl alcohol; partial distribution function; molecular simulation; partition function; quantitative structure activity relation |
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| Abstract | The 3D-RISM-KH molecular solvation theory is applied to liquid long chain unsaturated oleyl alcohol to explore the structure of the liquid and to calculate alcohol/water partition coefficients. The united atom TraPPE force field parameters resulted in comparable structural information between RISM and MD simulations. The RISM theory and the MD simulation point to a relatively ordered liquid structure of oleyl alcohol. The molecular partition coefficients were computed with a root mean square deviation of 0.48 unit via a predictive quantitative structure activity relationship. |
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| Publication date | 2021-05-14 |
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| Publisher | Elsevier |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NRC number | NRC-NANO-158 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | a1ab7f7e-c36d-4d96-8137-6b2009956cbc |
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| Record created | 2021-07-12 |
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| Record modified | 2021-07-12 |
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