Sugar-based natural deep eutectic solvents as potential absorbents for NH3 capture at elevated temperatures and reduced pressures

Li, Ziliang; Zhong, Fu-Yu; Huang, Jiyong; Peng, Hailong; Huang, Kuan

doi:10.1016/j.molliq.2020.113992

Cited by 34 publications

(21 citation statements)

References 46 publications

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“…Similar to the case of ILs for NH 3 separation, DESs with hydrogen-bonding or weak-acidic groups are also envisioned to be able to absorb NH 3 efficiently, selectively, and reversibly. Therefore, DESs containing polyhydric alcohols, − protic ionic salts, − and weak protic acids ,− were specifically designed for NH 3 separation.…”

Section: Introductionmentioning

confidence: 99%

Designing Low-Viscosity Deep Eutectic Solvents with Multiple Weak-Acidic Groups for Ammonia Separation

Cao

Zhang

et al. 2021

ACS Sustainable Chem. Eng.

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Developing NH 3 separation technology with high efficiency is very meaningful for the advancement of the NH 3 synthesis process. In this work, a new class of deep eutectic solvents (DESs) were designed by pairing N,N,N′,N′-tetramethyl-1,3-propanediamine dihydrochloride ([TMPDA]Cl 2 ) with phenol (PhOH) at the molar ratios of 1:3∼7. [TMPDA]Cl 2 + PhOH DESs have multiple weak-acidic groups and viscosities of as low as 48.1 cP at 298.2 K. They also exhibit excellent performance for the separation of NH 3 , showing not only efficient and selective but also reversible absorption of NH 3 . Especially, the solubilities of NH 3 in [TMPDA]Cl 2 + PhOH DESs at low pressures can reach 4.49 mol/kg of NH 3 at 298.2 K and 13.3 kPa, being superior to those of most of the DESs and ILs reported in the literature. The mechanism of NH 3 absorption was further elucidated by quantum chemistry calculations and 1 H NMR spectra. It is validated that the efficient absorption of NH 3 in DESs origins from the strong interaction of multiple weak-acidic groups of DESs with NH 3 .

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Section: Introductionmentioning

confidence: 99%

Designing Low-Viscosity Deep Eutectic Solvents with Multiple Weak-Acidic Groups for Ammonia Separation

Cao

Zhang

et al. 2021

ACS Sustainable Chem. Eng.

Self Cite

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“…DFT approaches have not only been fruitful for studies of distribution patterns of DES components, but also in studies of interactions of DESs with various functional substances in gas separation. In particular, free energy changes and structural analyses have been used to develop new solutions towards desulfurization of liquid fuels [ 73 , 78 , 85 , 86 , 89 ], capturing greenhouse gases such as CO 2 or SO 2 [ 72 , 79 , 90 , 91 ], metronidazole extraction from plasma [ 92 ], developing efficient mercury removal strategies from different gases [ 93 ], extractive detoxification of feedstocks for the production of biofuels using new hydrophobic DESs [ 74 ], capturing NH 3 [ 94 ], and for separating phenolic compounds from oil mixtures [ 95 ].…”

Section: Simulation Methods For Dessmentioning

confidence: 99%

Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives

Tolmachev

Lukasheva

Рамазанов

et al. 2022

IJMS

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Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents, appearing in a broad range of applications, such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite development, modern 3D-printing, and many others. The range of their applicability continues to expand, which demands the development of new DESs with improved properties. To do so requires an understanding of the fundamental relationship between the structure and properties of DESs. Computer simulation and machine learning techniques provide a fruitful approach as they can predict and reveal physical mechanisms and readily be linked to experiments. This review is devoted to the computational research of DESs and describes technical features of DES simulations and the corresponding perspectives on various DES applications. The aim is to demonstrate the current frontiers of computational research of DESs and discuss future perspectives.

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“…DFT approaches have not only been fruitful for studies of distribution patterns of DES components, but also in studies of interactions of DESs with various functional substances in gas separation. In particular, free energy changes and structural analyses have been used to develop new solutions towards desulfurization of liquid fuels [56,61,68,69,72], capturing greenhouse gases such as CO2 or SO2 [55,62,73,74], metronidazole extraction from plasma [75], developing efficient mercury removal strategies from different gases [76], extractive detoxification of feedstocks for the production of biofuels using new hydrophobic DESs [57], capturing NH3 [77] and for separating phenolic compounds from oil mixtures [78].…”

Section: Dft-derived Peculiarities Of the Local Des Structurementioning

confidence: 99%

Computer Simulations of Deep Eutectic Solvents. Challenges, Solutions, and Perspectives

Tolmachev¹,

Lukasheva²,

Рамазанов³

et al. 2021

Preprint

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Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents, appearing in a broad range of applications such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite development, modern 3D-printing, and many others. The range of their applicability continues to expand, which demands the development of new DESs with improved properties. To do so requires an understanding of the fundamental relationship between the structure and properties of DESs. Computer simulation and machine learning techniques provide a fruitful approach as they can provide predictions, reveal physical mechanisms and readily be linked to experiments. This review is devoted to the computational research of DESs and describes technical features of DES simulations and the corresponding perspectives on various DES applications. The aim is to demonstrate the current frontiers of computational research of DESs and discuss future perspectives.

show abstract

Sugar-based natural deep eutectic solvents as potential absorbents for NH3 capture at elevated temperatures and reduced pressures

Cited by 34 publications

References 46 publications

Designing Low-Viscosity Deep Eutectic Solvents with Multiple Weak-Acidic Groups for Ammonia Separation

Designing Low-Viscosity Deep Eutectic Solvents with Multiple Weak-Acidic Groups for Ammonia Separation

Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives

Computer Simulations of Deep Eutectic Solvents. Challenges, Solutions, and Perspectives

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