JOURNAL OF CHEMICAL THERMODYNAMICS
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2023
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IF 2.6
Chaobin Ren,Abolghasem Jouyban,Hongkun Zhao
At the microscopic level, quantitative analysis of molecular surface was used to highlight the electrostatic properties of acidity/basicity of bisacodyl. The -C = O and -N = groups are the principal targets of electrophilic attack because they have the lowest global electrostatic potentials, ranging from −157.6 kJmol −1 to −144.8 kJmol −1 . The Hirshfeld partition analysis-based independent gradient model was used to visually examine the weak interactions between bisacodyl and the solvents, including methanol, ethanol, isopropanol, and water. The isothermal shake-flask method was used to evaluate the bisacodyl solubility in three aqueous co-solvent blends of isopropanol, methanol, and ethanol, under 101.2 kPa. The solubility data of bisacodyl in neat methanol is increased from 5.507 to 44.86 to 10 -4 when the temperature rose from 278.15 to 323.15 K, whereas it climbed from 1.134 to 17.94 to 10 -4 in neat isopropanol. The solubility variation is mostly caused by solvent–solvent interactions, which are explained by the solubility parameter, and solute–solvent interactions, which are explained by the dipolarity-polarizability of the solute. Three models—the Jouyban-Acree model, the modified van't Hoff-Jouyban-Acree-model, and the modified Wilson model were used to analyze the connection between solubility and experimental temperature and cosolvent composition, producing the largest relative average deviation of 9.41%. At temperatures between 293.15 K and 313.15 K, the preferred solvation of bisacodyl was examined using a method based on inverse Kirkwood-Buff integrals. The preferred solvation parameters of bisacodyl had positive values in the medium and rich concentrations of isopropanol/NMP (taken from a published work)/methanol/ethanol, suggesting that bisacodyl was preferentially solvated by these solvents. A quartic polynomial formulation of the interaction term as a function of the Hildebrand solubility parameter using an EHSA was used to accurately describe the solubility of bisacodyl in the four solutions. The dissolution of bisacodyl was entropy-driven process in all solvent mixtures.
研究领域:
药学
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物理化学
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DOI
高影响因子
Separations
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2023
·Vol. 10
·期 2
·111
·
IF 2.6
Zexing Xie,Meiying Xie,Tingting Tang,Fan Yang,Liyan Xue,Zhengming Jiang
6Li and7Li are strategic resources. Because Li+ions have no outermost electrons and the radii of6Li and7Li differ by only one neutron, the separation of the naturally stable isotopes of Li, especially by solvent extraction, is recognized as a difficult problem worldwide. Therefore, in this paper, an advancedβ-diketone-driven deep eutectic solvent (DES) extraction system containing 2-thenoyltrifluoroacetone (HTTA) and tri-n-octyl phosphine oxide (TOPO) is introduced to the extraction and separation of6Li+and7Li+ions. Compared with those of reported HTTA extraction systems and crown ether extraction systems, the separation coefficient (β7Li/6Li) of theβ-diketone-driven DES extraction system can reach the best value of 1.068, which is now the highest knownβ-value reported in the extraction system. From the intramolecular hydrogen bond of HTTA to the intermolecular hydrogen bond of DES, the bond energy increases by 47.8%. Because the active site of the proton in DES provides a higher energy barrier for the separation of7Li, theβ7Li/6Liis significantly increased. The extractions were characterized by spectrum, using1H nuclear magnetic resonance (NMR) spectroscopy, Fourier-transform infrared (FT-IR) spectroscopy, and X-ray photoelectron spectroscopy (XPS). The mechanism was determined on the basis of the reaction kinetics and density functional theory (DFT). The DES extractant shows excellent cycle performance with regard to stripping and reusability. In conclusion, the highly efficient, economical, and stableβ-diketone-driven DES extraction system can be used for the separation of naturally stable Li isotopes, which provides good industrial application prospects.Keywords:β-diketone;Lithium-7;separation of isotopes;deep eutectic solvent (DES);solvent extraction
研究领域:
化学
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材料科学
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DOI
高影响因子
JOURNAL OF MEMBRANE SCIENCE
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2021
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IF 8.742
Chao Han,Qin Liu,Qing Xia,Yan Wang
Membranes with high permeance, excellent selectivity coupled with adequate solvent resistance are required for organic solvent nanofiltration (OSN) applications. But the “trade-off” relationship between the solvent resistance and permeance remains a critical challenge for polymeric-based thin film composite (TFC) membranes with necessary chemical crosslinking. Herein, a novel facile cyclization modification of polyacrylonitrile (PAN) nanofiber substrate is proposed by a simply thermal treatment and subsequent alkaline hydrolysis, and employed for the fabrication of TFC-OSN membrane for the first time in strong polar aprotic solvent systems. The reaction mechanism involved, solvent resistance and pore structure of PAN nanofiber substrate brought by the modification are investigated. TFC-OSN membrane supported by the modified PAN nanofiber substrate exhibits ultrahigh solvent permeance up to 13.3 L m −2 h −1 bar −1 coupled with a 99.7% rejection in rose bengal/DMF system and a good long-term stability. This study is therefore believed to provide useful guidelines for the development of next-generation OSN membranes.
研究领域:
材料科学
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化学工程
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环境科学
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产品关联
DOI
高影响因子
SURFACE & COATINGS TECHNOLOGY
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2022
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IF 4.865
Jingyan Wang,Yaning Li,Zhiwei Han,Saichao Song,Jian Li
Oxidants, such as oxygen, cannot easily approach the core Al due to the presence of dense alumina on the surface of aluminum particles, thereby resulting in high ignition temperature and long ignition duration. To overcome this challenge, we employed the solvent/non-solvent method using Viton A (a copolymer of 1,1-difluoroethylene and hexafluoropropylene) as a coating material to prepare the core-shell Al/Viton A composite particles . An orthogonal experiment was designed to identify the optimal preparation parameters by evaluating the peak pressure in a closed vessel. The sample with the largest peak pressure was compared with raw Al and Al/Viton A (prepared by the physical mixing method) using the combustion pressure and open combustion tests to evaluate the solvent/non-solvent method. The results from the orthogonal experiment revealed that the water bath temperature exhibited the greatest influence on the coating effects. The composite prepared under a water bath temperature of 55 °C and a stirring rate of 250 rpm, using 20 mL of acetone and a 5 mL/min dripping rate of the Viton A acetone solution, were uniformly coated by Viton A, and exhibited excellent combustion characteristics. In addition, the sample generated using the optimal preparation parameters burnt more vigorously and rapidly than raw Al and Al/Viton A. Finally, the reaction molecular dynamics simulation was employed to gain insight into the effect of Viton A on the combustion of Aluminum particles at the molecular level.
研究领域:
材料科学
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燃烧化学
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DOI
高影响因子
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
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2022
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IF 3.262
Lingzhi Zhang,Yinghao Wang,Fang Zheng,Di Zhu,Yongmei Liang,Quan Shi
The collision cross-section (CCS) values of ions determined by ion mobility-mass spectrometry (IM-MS) can be used to deduce the shape and size of the ions. For each compound, as well as its isomer or tautomer, a unique arrival time peak was obtained in extracted ion mobility (EIM) spectra, which corresponded to a specific CCS value. However, the generation of solvated ions by electrospray ionization (ESI) increases the number of mobility peaks, which makes the EIM spectra difficult to interpret. In this study, solvent clusters formed by acetonitrile and methanol around 1,8-naphthalic anhydride (1,8-NA) cations ([C12H6O3 + H]+1,8-NA) were investigated using trapped ion mobility spectrometry-time-of-flight mass spectrometry (TIMS-TOF MS). The effects of infusion flow rate, nebulizer gas pressure, drying gas rate, and drying gas temperature on the formation of solvent clusters from acetonitrile and methanolic solution were systematically studied. The formation of solvent clusters was observed with infusion flow rates increased, which was manifested by the larger experimental CCS values of [C12H6O3 + H]+1,8-NA. Acetonitrile tended to form solvent clusters around ions more readily than methanol. These solvent clusters were stable enough to be detected by TIMS, but they cannot survive under ion activation conditions of mass spectrometry (MS). Increasing the nebulizer gas pressure seems to be a better way to eliminate the formation of solvent clusters in TIMS-TOF MS and give a “cleaner” EIM spectra. The current research demonstrates that more attention should be paid to the solvent effect on CCS values and their interpretation.
研究领域:
分析化学
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质谱学
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DOI
PubMed
高影响因子
CHEMICAL ENGINEERING SCIENCE
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2015
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IF 2.337
Zhen Song,Teng Zhou,Jianan Zhang,Hongye Cheng,Lifang Chen,Zhiwen Qi
When applying ionic liquids (ILs) for solvent-sensitive extraction systems, ILs dissolved in the raffinate may lead to severe subsequent problems or a significant reduction in product quality, and thus should be particularly concerned. To screen qualified IL solvent for such systems, a rigorous criterion considering both its solubility in the raffinate and extractive ability is established. The COSMO-RS model is used to evaluate the effect of anions and cations, and suggest potential ILs meeting the criterion. Afterwards, the solubility and extractive ability of candidate ILs are investigated by experiments to further confirm their suitability. The proposed solvent screening method is exemplified for the extractive desulfurization process. [C 4 mim][H 2 PO 4 ] is pre-selected by the screening method, and its high extractive performance is experimentally verified.
研究领域:
化学工程
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环境科学
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DOI
高影响因子
JOURNAL OF COLLOID AND INTERFACE SCIENCE
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2024
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IF 9.4
Zhanlin Yang,Guolin Hu,Chenyu Wang,Yuansheng Lin,Zhichao Shi,Jianhui Chen,Yongchuan Liu,Jie Shen,Cuilian Wen,Xiangxin Zhang,Yuanqiang Chen,Baisheng Sa
Localized high-concentration electrolytes (LHCEs) offer a new methodology to improve the functionality of conventional electrolytes. Understanding the impact of antisolvents on bulk electrolytes is critical to the construction of sophisticated LHCEs. However, the mechanism of how antisolvent modulates the electrochemical reactivity of the solvation structure in LHCEs remains unclear. In this work, the key correlation between the physicochemical properties of antisolvents and their corresponding Lithium-ion battery (LIBs) systems has been elucidated by comprehensive multiscale theoretical simulations combined with experimental characterizations. Nine antisolvents (chain ethers and cyclic non-ethers) are investigated in a typical lithium bis(fluorosulfonyl)imide/1,2-dimethoxymethane (LiFSI/DME) system. It is highlighted that the relative molecular masses of antisolvents in the same class are positively correlated with the density. The viscosity of a liquid mixture consisting of DME and antisolvent in the same class is positively correlated with the magnitude of the interaction energy between them. Additionally, the self-diffusion coefficient of Li + is also positively correlated with the sum of the interaction energies between Li + -DME and Li + -FSI − , which is also affected by the class of antisolvent. These results provide deep insights into the behavior and properties of LHCEs, which help to advance the design of high-performance LIBs.
研究领域:
材料科学
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电化学
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产品关联
DOI
PubMed
高影响因子
SOLAR ENERGY
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2025
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IF 6.6
Chenyang Li,Liqian Zhao,Feihong Guo,Xiaoxiang Jiang,Yuxiu Duan,Wensheng Xu
Solar energy, with its advantages of safety, reliability, cleanliness, and wide distribution, has seen a significant increase in photovoltaic (PV) installations. However, this growth has led to a large number of end of life PV modules. The adhesive effect of EVA (ethylene–vinyl acetate) makes it difficult to effectively separate and recycle the various layers of these modules. Therefore, the key to recycling silicon PV modules lies in removing or weakening the adhesive properties of EVA while protecting core components such as silicon from damage, thereby achieving efficient separation and recycling of the layers. This paper proposes a novel green treatment method using N-methylpyrrolidone (NMP) as a solvent for recycling discarded PV modules. Through experimental studies, we investigated the effects of different NMP treatment conditions-including temperature, time, sheet size, and rotor speed-on the reaction rate of EVA. The optimal processing condition was found to be heating at 150 °C for 45 min. Kinetic fittings were performed under various conditions, and parameters were characterized using scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), and contact angle measurements. The mechanism of the reaction between NMP and EVA was analyzed. Finally, experiments were conducted on Commercial PV modules to develop a fundamentally harmless recycling process. A life cycle assessment of this recycling process was also carried out, providing theoretical guidance for future applications of NMP in the treatment of waste silicon PV modules.
研究领域:
材料科学
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环境科学
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能源技术
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DOI
高影响因子
TALANTA
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2019
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IF 4.916
Mohammad Chand Ali,Jia Chen,Haijuan Zhang,Zhan Li,Liang Zhao,Hongdeng Qiu
The efficient extraction of natural products from biomass is deemed an essential area of interest using green technology in the pharmaceutical and biochemical industries. In recent years, deep eutectic solvents (DESs) have been paying broad interest as compatible, safe, and inexpensive solvents. In this study, we addressed, for the first time, to give a fruitful illustration to extract bioactive compounds from favourite Lycium barbarum L. fruits using DESs as green designer solvents, and displaying the tuneability of DESs to extract bioactive compounds from biomass efficiently. Among the studied DESs, the 1 : 2 M mixture of choline chloride and p -toluene sulfonic acid (DESs-6) with an ultra-sound assisted extraction (UAE) method was more efficient to get high extraction yields of flavonoids including myricetin (57.2 mg/g), morin (12.7 mg/g), and rutin (9.1 mg/g) in net DESs. The resulting extraction method in which 50 mg of sample powder was extracted by UAE for 1.5 h using DESs-6 was found to be a more efficient process than conventional extraction methods such as heating plus stirring. Operational conditions including the extractant to sample solid ratio, the effect of water content, the effect of temperature, recycling of DESs, and the effect of ultra-sound irradiation time were investigated. The proposed DESs based extraction procedure attained recovery for flavonoids were in the range 75.6%–96.9%. Therefore, p -toluenesulfonic acid-based DESs may have strong potential as promising materials for the green and efficient extraction of pharmaceutical compounds from other plants or fruits.
研究领域:
植物化学
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天然产物研究
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药学
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生物技术
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产品关联
DOI
PubMed
高影响因子
CARBOHYDRATE POLYMERS
·
2019
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IF 6.044
Shu Hong,Yang Yuan,Qiuru Yang,Ling Chen,Junqian Deng,Weimin Chen,Hailan Lian,Josué D. Mota-Morales,Henrikki Liimatainen
An efficient and one step production of acetylated and esterified chitin nanocrystals (CNCs) was successfully achieved using choline chloride-zinc chloride deep-eutectic solvent (ChCl-ZnCl 2 DES). In this method, ChCl-ZnCl 2 DES with a mole ratio of 1:2, was used for the esterification and O -acetylation of chitin at 90 °C for 3 h and 6 h. This strategy consisted in using ChCl-ZnCl 2 DES as a green and non-volatile solvent for chitin under heterogeneous condition that, upon addition of acetic anhydride or acetic acid, simultaneous acetylation or esterification and hydrolysis occurred. The DES act as an efficient catalysis of the functional reaction. The acetylation and hydrolysis proceeded efficiently and the yield of partial acetylated CNCs was ca. 61.6% with DS (degree of substitution) of 0.23 under the optimized conditions. Acetic acid was used to substituted acid anhydride to produce CNCs. The yield of acetic acid induced CNCs was ca. 62.0% with higher DS of 0.34. A thorough investigation of the physicochemical characteristics changes of chitin pointed out that the main skeletal structure of obtained CNCs was intact. The thermal stability of CNCs decreased after treated by ChCl/ZnCl 2 . In addition, thermal stability of CNCs functionalized with acetic acid is lower than the ones functionalized with acetic anhydride. DES showed low expenditure and toxicity. This approach provides a novel method for production of functional chitin nanocrystals.
研究领域:
材料科学
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化学工程
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生物技术
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产品关联
DOI
PubMed
高影响因子
MICROCHEMICAL JOURNAL
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2022
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IF 5.304
Meichao Liao,Yang Zhao,Xiaoyue Yang,Lin Yang,E-Hu Liu,Bin Lu,Jiye Wang,Xiaopeng Liu,Yanzhong Chang,Li Duan
The green and efficient extraction of bioactive compounds from plant biomass is an extraordinary area of interest in the pharmaceutical industries. In a perspective of sustainable development, we investigate an eco-friendly route using recycle hydrophobic deep eutectic solvent-assisted water extraction (RHD-WE) to effectively and simultaneously extract five main phenolic acids (caftaric acid, chlorogenic acid, caffeic acid, cichoric acid, 3,5-di-O-caffeoylquinic acid) from medicinal plant. In the procedure, 20 mg Taraxacum mongolicum powder was mixed with 800 µL water and 200 µL camphor/p-chlorophenol-based hydrophobic deep eutectic solvent (DES) at a molar ratio of 1:3. After 10 min vortex and centrifugation, the mixture was separated into aqueous phase and DES phase. Compared with other published procedures, phenolic acids were enriched in the aqueous phase. Aqueous solution of phenolic acid could be directly used as raw materials without further purification in pharmaceutical industries. Besides, hydrophobic DES phase could easily be recovered and reused in recycling studies. This is the first study of the recyclability of hydrophobic DES. Generally speaking, the model for the extraction of phenolic acids was well established and verified. The extraction efficiency was higher than other traditional extraction methods, approximately 14 mg/g of phenolic acids were obtained in the aqueous phase. In addition, the extraction mechanism was preliminarily discussed in this research. Such novel RHD-WE method might improve the existing schemes for extraction of bioactive compounds from plant materials. This study suggested that hydrophobic DESs could be used as green and safe auxiliary extractant for pharmaceutical applications.
研究领域:
植物化学
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药物开发
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可持续发展
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产品关联
DOI
高影响因子
Journal of Cleaner Production
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2017
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IF 5.715
Jun Cao,Meng Yang,Fuliang Cao,Jiahong Wang,Erzheng Su
Deep eutectic solvents (DESs), especially hydrophilic DESs, have been considered green substitutes to conventional organic solvents for bioactive compounds extraction. This study provided a practical example demonstrating the efficiency of hydrophobic DESs as designer solvent to extract polyprenyl acetates from Ginkgo biloba leaves. A hydrophobic ternary DES named as MCO gave the highest extraction yield for polyprenyl acetates during the initial screening. It was tailor-made from methyl trioctyl ammonium chloride , capryl alcohol and octylic acid at a molar ratio of 1:2:3 by systematically optimizing the DES component type, molar ratio and number. With MCO-based extraction, the operational factors influencing the extraction yield were further optimized by statistical method. The model for the extraction of polyprenyl acetates was well established and verified. Extraction yield of 84.11 ± 0.7366 was obtained at the optimal conditions, which was much higher than those of conventional hydrophobic organic solvents (petroleum ether and n -hexane). Moreover, excellent recovery of polyprenyl acetates from MCO extraction solution was obtained by macroporous resin AB-8 or DM130 adsorption. This study demonstrated that not only hydrophilic DESs but also hydrophobic DESs can be adopted as solvents for bioactive compounds extraction from biomass.
研究领域:
植物化学
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天然产物开发
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环境科学
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）