Structure and hydrogen bonds of hydrophobic deep eutectic solvent-aqueous liquid–liquid interfaces

Usman L. Abbas; Qi Qiao; Manh Tien Nguyen; Jian Shi; Qing Shao

doi:10.1002/aic.17427

Structure and hydrogen bonds of hydrophobic deep eutectic solvent-aqueous liquid–liquid interfaces

Usman L. Abbas
, Qi Qiao
, Manh Tien Nguyen
, Jian Shi
, Qing Shao

Chemical and Materials Engineering

Producción científica: Article › revisión exhaustiva

28 Citas (Scopus)

Resumen

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.

Idioma original	English
Número de artículo	e17427
Publicación	AICHE Journal
Volumen	67
N.º	12
DOI	https://doi.org/10.1002/aic.17427
Estado	Published - dic 2021

Nota bibliográfica

Publisher Copyright:
© 2021 American Institute of Chemical Engineers.

Financiación

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

Financiadores	Número del financiador
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

ASJC Scopus subject areas

Biotechnology
Environmental Engineering
General Chemical Engineering

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title = "Structure and hydrogen bonds of hydrophobic deep eutectic solvent-aqueous liquid–liquid interfaces",

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.",

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AU - Abbas, Usman L.

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AU - Nguyen, Manh Tien

AU - Shi, Jian

AU - Shao, Qing

PY - 2021/12

Y1 - 2021/12

N2 - 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.

AB - 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.

KW - hydrogen bonding

KW - hydrophobic deep eutectic solvents

KW - interface

KW - molecular dynamics simulation

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Structure and hydrogen bonds of hydrophobic deep eutectic solvent-aqueous liquid–liquid interfaces

Resumen

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Financiación

ASJC Scopus subject areas

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