Abstract
Hydrophobic deep eutectic solvents (DESs) emerge as candidates to extract organic substrates from aqueous solutions. The DES-aqueous liquid–liquid interface plays a vital role in the extraction ability of DESs because the nonbulk structure of interfacial molecules could cause thermodynamic and kinetic barriers. One question is how the DES compositions affect the structural features of the interface. We investigate the density profile, dipole moment, and hydrogen bonds of eight hydrophobic DES-aqueous interfaces using molecular dynamics simulations. The eight DESs are composed of four organic compounds: decanoic acid, menthol, thymol, and lidocaine. The results show the variations of dipole moment and hydrogen bond structure and dynamics at the interfaces. These variations could influence the extraction ability of DES through adjusting the partition and kinetics of organic substrates in the DES-aqueous biphasic systems. We also analyze the relationship between the variation of these interfacial features and the size and hydrophobicity of DES components.
| Original language | English |
|---|---|
| Article number | e17427 |
| Journal | AICHE Journal |
| Volume | 67 |
| Issue number | 12 |
| DOIs | |
| State | Published - Dec 2021 |
Bibliographical note
Publisher Copyright:© 2021 American Institute of Chemical Engineers.
Funding
Usman Abbas, Qi Qiao, Manh Tien Nguyen, and Qing Shao acknowledge the support from the Startup Funds of the University of Kentucky. Usman Abbas and Qing Shao acknowledge the support of Igniting Research Collaboration at the University of Kentucky. Jian Shi acknowledges the support from the National Science Foundation under Cooperative Agreement No. 1632854. The authors would like to thank the University of Kentucky Center for Computational Sciences and Information Technology Services Research Computing for their support and use of the Lipscomb Compute Cluster and associated research computing resources. Usman Abbas, Qi Qiao, Manh Tien Nguyen, and Qing Shao acknowledge the support from the Startup Funds of the University of Kentucky. Usman Abbas and Qing Shao acknowledge the support of Igniting Research Collaboration at the University of Kentucky. Jian Shi acknowledges the support from the National Science Foundation under Cooperative Agreement No. 1632854. The authors would like to thank the University of Kentucky Center for Computational Sciences and Information Technology Services Research Computing for their support and use of the Lipscomb Compute Cluster and associated research computing resources. Igniting Research Collaboration; National Science Foundation, Grant/Award Number: 1632854; Start‐up Funds of University of Kentucky Funding information
| Funders | Funder number |
|---|---|
| Kentucky Transportation Center, University of Kentucky | |
| U.S. Department of Energy Chinese Academy of Sciences Guangzhou Municipal Science and Technology Project Oak Ridge National Laboratory Extreme Science and Engineering Discovery Environment National Science Foundation National Energy Research Scientific Computing Center National Natural Science Foundation of China | 1632854 |
| U.S. Department of Energy Chinese Academy of Sciences Guangzhou Municipal Science and Technology Project Oak Ridge National Laboratory Extreme Science and Engineering Discovery Environment National Science Foundation National Energy Research Scientific Computing Center National Natural Science Foundation of China | |
| University of Kentucky |
Keywords
- hydrogen bonding
- hydrophobic deep eutectic solvents
- interface
- molecular dynamics simulation
ASJC Scopus subject areas
- Biotechnology
- Environmental Engineering
- General Chemical Engineering