Hydrogen bond network reconstruction of lignite for efficient moisture removal via deep-eutectic-solvent-assisted hydrothermal treatment

Yu, Yujie; Li, Jianfeng; Huang, Rui; Yao, Xianrui; Tang, Yumu; He, Yu

doi:10.1016/j.fuel.2022.126653

Cited by 10 publications

(5 citation statements)

References 47 publications

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“…Figure 5A,B,C shows the process of a water molecule approaching the furan ring, which exhibits a shift from the initial van der Waals (vdW) force–driven approach for the water molecule to the furan ring to the hydrogen bond and inter‐ionic force‐driven approach. [ 32 ] As shown in Figure 5C, the isosurfaces between H28 and O1, as well as between O26 and C2, have turned dark blue, indicating significant effects that cause the O26H28 bond in the water molecule to be gradually stretched and eventually broken. As shown in Figure 5D, C2 and O26 have formed a covalent interaction, as well as O1 and H28, whereas the O26H28 bond of the water molecule has also grown by 0.14 Å compared with the initial stage.…”

Section: Resultsmentioning

confidence: 99%

Density functional theory simulation of heterogeneous polymerization reactions during biomass hydrothermal carbonization

et al. 2023

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Carbonaceous microspheres formed through heterogeneous polymerization reactions during hydrothermal carbonization of biomass showed a considerable effect on the mass yield and physicochemical properties of hydrochar. In exploring the growth mechanism of carbonaceous microspheres, the heterogeneous polymerization reaction of four typical organic components (5‐hydroxymethylfurfural, furfural, phenol, and p‐xylene) with the surficial functional groups of carbonaceous microspheres was investigated using density functional theory (DFT). Nucleophilic addition and dehydration are the main forms of polymerization reactions, and the former shows a lower reaction energy barrier than the latter by 100 kJ/mol, indicating that the nucleophilic addition reactions likely occur compared to dehydration reactions. And phenol likely promotes the growth of microspheres. In addition, the surficial furan ring structure of carbonaceous microspheres opened through ring opening, hydrogen atom transfer, and molecular space structure conversion in sequence. Among these reaction steps, the furan ring opening through hydration was the rate‐limiting reaction step, which showed the highest energy barrier with a value of 394.51 kJ/mol. However, the ring opening of furan rings could form more active sites, such as carbonyl groups, for subsequent polymerization reactions, indicating an increased potential for further reactions with aqueous‐phase organic components.

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Section: Resultsmentioning

confidence: 99%

Density functional theory simulation of heterogeneous polymerization reactions during biomass hydrothermal carbonization

et al. 2023

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“…The DES‐HD lignite at different conditions was numbered as DH‐XX (upgrading temperature) ‐XX (addition amount) ‐XX (molar ratio by ChCl to ZnCl 2 ). The detailed procedure was presented in the previous study 36 …”

Section: Materials and Experimental Methodsmentioning

confidence: 99%

“…The reduction of A O/C was related to the removal of unstable OFG under high-temperature condition. 44 Since DES (ChCl:ZnCl 2 = 1:1) weakened the stability of chemical bonds and catalyzed the decomposition of OFG, 36 the A O/C gradually decreased from 0.20 to 0.17 with the increase of addition amount of DES from 1.0 to 3.0 g. Meanwhile, the reduction of OFG was one of the main reasons for the decrease of M ad content of upgraded coal. 45 Since the further reduction of hydrophilic sites in upgraded coals, the dehydration efficiency increased from 65.02% (without adding DES) to 71.31% (adding 3.0-g DES) as the M ad content of upgraded coal gradually decreased from 7.79% to 6.39%.…”

Section: Effects Of Des-assisted Hd On Lignite Propertiesmentioning

confidence: 99%

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Combustion performance of lignite after efficient upgrading via deep eutectic solvent‐assisted hydrothermal dewatering

Huang

et al. 2023

Asia-Pacific J Chem Eng

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In order to increase the efficiency of hydrothermal dewatering (HD), a deep eutectic solvent (DES, synthesized by ChCl and ZnCl2) was employed to promote the removal of moisture and oxygen from lignite. The variation of physicochemical structure of upgraded coals greatly affected the combustion performance. The effects of addition amount of DES, upgrading temperature, and the molar ratio by ChCl and ZnCl2 on combustion performance of upgraded coals were analyzed via thermogravimetric analysis. Compared with HD lignite upgraded at 280°C, the combustion curves of DES‐HD lignite were shifted and delayed toward a higher temperature zone as DES additions increased. DES‐HD lignite had lower spontaneous combustion tendency and higher combustion reactivity. When upgrading temperature increased from 250 to 300°C, the combustion curves of lignite upgraded with 3.0‐g DES (ChCl:ZnCl2 = 1:1) first moved to the low‐temperature zone and then shifted to the high‐temperature zone. DES‐HD lignite maintained the advantages of raw coal in terms of combustion characteristics. For lignite upgraded with different molar ratios of ZnCl2 in DES, the difference in combustion behavior was mainly manifested in the burnout stage. The burnout stage was advanced slightly as the molar ratio of ZnCl2 increased.

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“…Therefore, when selecting CAC raw materials, the pore structure and yield of AC should be comprehensively considered to achieve an optimal production. In addition, due to the large volatile content of lignite, 32 even without an activator, the large amount of volatiles released in the carbonization process will produce products with a large BET specific surface area. CAC can be divided into granular AC and powdered AC.…”

Section: Preparation Of Cacmentioning

confidence: 99%

Review on Coal-Based Activated Carbon: Preparation, Modification, Application, Regeneration, and Perspectives

Zhao

Mai

et al. 2023

Energy Fuels

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Coal is not only a type of fuel but also a precious resource with dual value attributes. Coal is usually used for combustion and electricity generation and is also used as a feedstock in the production of fuels, chemicals, and other high value-added products to improve efficiency. Among these products, coal-based activated carbon is an important part of the high value-added and resource utilization of coal. In this paper, the relevant research on coal-based activated carbon in recent decades is reviewed, including raw material selection, preparation process and mechanism, modification methods, application status, and regeneration methods. Finally, the existing problems and future research directions in the field of coal-based activated carbon are proposed, which has great significance for realizing the high valueadded utilization of coal resources.

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Hydrogen bond network reconstruction of lignite for efficient moisture removal via deep-eutectic-solvent-assisted hydrothermal treatment

Cited by 10 publications

References 47 publications

Density functional theory simulation of heterogeneous polymerization reactions during biomass hydrothermal carbonization

Density functional theory simulation of heterogeneous polymerization reactions during biomass hydrothermal carbonization

Combustion performance of lignite after efficient upgrading via deep eutectic solvent‐assisted hydrothermal dewatering

Review on Coal-Based Activated Carbon: Preparation, Modification, Application, Regeneration, and Perspectives

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