Molecular dynamics simulation on the interfacial features of phenol extraction by TBP/dodecane in water
β Scribed by Hui-dong Zheng; Fang-di Wu; Bi-yu Wang; Yan-xiang Wu
- Book ID
- 116379903
- Publisher
- Elsevier
- Year
- 2011
- Tongue
- English
- Weight
- 754 KB
- Volume
- 970
- Category
- Article
- ISSN
- 2210-271X
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Molecular dynamics simulations of methyl-P-D-glucoside in water are performed. Although the tg conformation of the hydroxymethylgroup is found to be the lowest in energy for the isolated molecule, it appears to be unstable in water. The well-known absence of a significant amount of the tg conformati