APPLIED ENERGY
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2022
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IF 11.446
Hangtian Hu,Mengxiang Fang,Fei Liu,Tao Wang,Zhixiang Xia,Wei Zhang,Chunliang Ge,Jingjuan Yuan
Biphasic solvents for CO 2 capture have received significant attention due to their potential for energy conservation. However, traditional biphasic solvents result in highly viscous CO 2 rich-phases and high amine losses. To overcome these drawbacks, we have developed a novel alkanolamine-based biphasic solvent by blending 2-(methylamino) ethanol (MAE), 3-(dimethylamino)propan-1-ol (3DMA1P), diethylene glycol dimethyl ether (DGM), and water. The aqueous MAE/3DMA1P/DGM solvent showed a cyclic capacity of 0.45 mol CO 2 /mol amine, which is 1.8 times that of monoethanolamine (MEA), and a desorption rate and regeneration efficiency twice those of MEA. The viscosity of the biphasic solvents can be reduced to 13.12 mPa⋅s at 313 K, which is lower than that of reported biphasic solvents. The evaluated regeneration energy was 2.33 GJ/ton CO 2 . Cation chromatography measurements revealed the tendency of MAE to accumulate in the CO 2 -rich phase with increasing CO 2 absorption loading. Quantitative 13 C NMR analyses were performed to investigate the species distribution in both phases, and DGM was found to be the major component of the CO 2 -lean phase. Different solubilities of the MAE molecules and MAE carbamate in DGM resulted in phase separation. Molecular dynamics (MD) simulations on the CO 2 -unloaded and CO 2 -loaded solutions verified the phase separation mechanism. MAE molecules tended to cluster, and the interactions between MAE and DGM dropped significantly, with increasing DGM concentration.
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JOURNAL OF MOLECULAR LIQUIDS
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2020
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IF 5.065
Tiantian Ping,Yu Dong,Shufeng Shen
Nonaqueous CO 2 absorbents, composed of secondary alkanolamines and 2-alkoxyethanols, have attracted much attention for an energy-efficient CO 2 capture process. In this work, densities and viscosities of partially CO 2 -loaded mixtures of 2-(butylamino)ethanol (BAE) + 2-butoxyethanol (EGBE) and 2-(ethylamino)ethanol (EAE) + EGBE were measured at atmospheric pressure over the temperature range of (293.15 to 353.15) K with amine mass fraction ( w 1 ) of (0.10, 0.30 and 0.50) containing various CO 2 loading. With increasing CO 2 loadings, significant increases in both density and viscosity were observed. Dimensionless ρ loaded · ρ CO2-free −1 and η loaded · η CO2-free −1 from the CO 2 -free and CO 2 -loaded systems were fitted by proposed correlations as a function of temperature, amine concentration and CO 2 loading. The calculated values of density and viscosity from the correlations are in good agreement with the experimental results, with AADs within 0.15% and 1.60% for density and viscosity respectively. The dramatic increase in viscosity of carbonated solutions was interpreted by the intermolecular interactions and the formation of ionic products in the mixtures based on the FTIR spectral results.
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Polymer Chemistry
·
2019
·Vol. 10
·期 19
·2436-2446
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IF 4.76
Fuli Zhao,Anjie Dong,Liandong Deng,Ruiwei Guo,Jianhua Zhang
Boronate dynamic nanostructures (BDNs), featuring the use of dynamic boronate bonds, have shown great promise for various applications, as they not only combine the robustness of covalent bonds and the error-correction capability of noncovalent interactions, but also integrate into the unique room-temperature dynamic reversibility and multi-stimuli responsiveness. However, the construction of BDNs with specific morphologies and properties is essential but still remains an art rather than a science, due to a limited understanding of the formation mechanism and morphology control of BDNs. Herein, a systematic investigation of the formation of BDNs by using 30 different building blocks is performed. BDNs in diverse dimensions and shapes (such as nanospheres, nanoflowers, and previously unreported nanowires, nanorods, nanocanes and nanobelts) are obtained. The crucial impact of the composition and structure of building blocks on the BDN morphogenesis, such as (I) the type of linking group; (II) the type of spacer; (III) spacer length; (IV) spacer flexibility/rigidity; and (V) interchain interaction, is clearly demonstrated. Furthermore, the morphology–structure–property relationship of BDNs is also assessed to provide more information for future applications. Undoubtedly, this research provides guiding principles for the manipulation of the morphologies and properties of BDNs.
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MACROMOLECULES
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2024
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IF 5.1
Yunchao Zheng,Lidao Song,Minqi Liu,Wei Wei,Huiming Xiong
Electrophilic isothiocyanates and nucleophilic aziridines have been successfully copolymerized to produce polyisothioureas through either condensation or chain growth polymerization. Aziridine-derived zwitterionic intermediates (ZWIs) present in the polymerization have been identified unambiguously by employing real-time high-resolution mass spectrometry (HRMS) and time-evolving proton nuclear magnetic resonance spectra (1H NMR), which has been revealed to play critical roles in both copolymerization processes. The spontaneous condensation–polymerization is found to proceed readily via the ZWIs free of any initiator and catalyst, involving cationic polymerization to produce polyimine content. Alternatively, transformation of the condensation–polymerization into comparably fast chain growth polymerization can be achieved by introducing an anionic nucleophile to initiate and activate the ZWI served as the monomer herein, leading to well-defined fully alternating copolymers of the isothiourea repeat unit (−NC(═N)S−) with discrete chain ends, which is supported by the density functional theory (DFT) calculations. The DFT calculations also suggest that the formation of the ambiphilic ZWIs would be favored between the pairs of the nucleophilic aziridine with a higher energy of the highest occupied molecular orbital (HOMO) and the electrophilic isothiocyanate possessing a lower energy of the lowest unoccupied molecular orbital (LUMO), and the reactivity of the ZWI in the polymerization is influenced by its electronic structure.
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SEPARATION AND PURIFICATION TECHNOLOGY
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2024
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IF 8.1
Bin Liu,Yanan Yu,Zijian Liu,Zhe Cui,Wende Tian
In this study, a quantitative structure–property relationship (QSPR) model has been designed based on machine learning (ML) to offer a new method to accurately predict carbon dioxide (CO 2 ) solubility in aqueous amine solutions. Molecular descriptors are used to denote representative features of the amine molecular structure supplemented with amine solution concentration, CO 2 partial pressure, and temperature as inputs to the model. The coefficient of determination ( R 2 ) of the well-trained ML model reaches 0.971, and the average absolute deviation (AAD) of independent experimental validation is 4.785 %, effectively demonstrating the model’s reliability and generalization performance. Finally, SHapley Additive exPlanations (SHAP) is adopted to reveal the contribution of different features to the model predictions, making the model more transparent and interpretable. Overall work provides a novel, low-cost, efficient method to predict equilibrium CO 2 solubility in aqueous amine solution and offers a new perspective in developing advanced amine for CO 2 capture.
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