GREEN CHEMISTRY
·
2016
·Vol. 18
·期 23
·6246-6254
·
IF 8.506
Yan-Rong Liu,Kaj Thomsen,Yi Nie,Suo-Jiang Zhang,Anne S. Meyer
In this work, 357 ionic liquids (ILs) formed from 17 cations and 21 anions were selected for evaluation of their ability to dissolve cellulose by COSMO-RS. In order to evaluate the predictive model and method, experimental measurements of the solubility of microcrystalline cellulose (MCC) in 7 of these ILs were also conducted. Predicted results from logarithmic activity coefficients were generally in good agreement with the experimental results. Three different models were used for describing cellulose, and the mid-monomer part of the cellotriose model was found to be closer to the experimental results than a neat glucose model and the model of the mid-dimer part of cellotetraose. Excess enthalpy calculations indicated that hydrogen-bond (H-bond) interactions between cellulose (i.e. the three cellulose models) and the 7 studied ILs are key factors for the solubility of cellulose, and the anions play a crucial role in the cellulose dissolution process. Importantly, the cations of methylimidazolium+, pyridinium+, ethylmorpholinium+ and methylpyrrolidinium+ structured with functional groups including ethyl, allyl, 2-hydroxylethyl, 2-methoxyethyl and acryloyloxypropyl, combined with anions Ac−, Dec−, HCOO−, Cl−, BEN−, DMPO4−, DEP−, DBP− and Br− were predicted to be the best for dissolving cellulose.
研究领域:
化学工程
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材料科学
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DOI
高影响因子
AICHE JOURNAL
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2015
·Vol. 61
·期 6
·2016-2027
·
IF 2.748
Xu Zhao,Qiwei Yang,Dan Xu,Zongbi Bao,Yi Zhang,Baogen Su,Qilong Ren,Huabin Xing
Ionic liquids (ILs) have been proposed as promising solvents for separating C 2 H 2 and C 2 H 4 , but screening an industrially attractive IL with high capacity from numerous available ILs remains challenging. In this work, a rapid screening method based on COSMO-RS was developed. We also present an efficient strategy to improve the C 2 H 2 capacity in ILs together with adequate C 2 H 2 /C 2 H 4 selectivity with the aid of COSMO-RS. The essence of this strategy is to increase molecular free volume of ILs and simultaneously enhance hydrogen-bond basicity of anions by introducing flexible and highly asymmetric structures, which is validated by a new class of tetraalkylphosphonium ILs featuring long-chain carboxylate anions. At 298.1 K and 1 bar, the solubility of C 2 H 2 in ILs reaches 0.476 mol/mol IL, very high for a physical absorption, with a selectivity of up to 21.4. The separation performance of tetraalkylphosphonium ILs to the mixture of C 2 H 2 /C 2 H 4 was also evaluated. © 2015 American Institute of Chemical Engineers AIChE J , 61: 2016–2027, 2015
研究领域:
化学工程
·
材料科学
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DOI
高影响因子
CHEMICAL ENGINEERING SCIENCE
·
2015
·
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
·
环境科学
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2021
·
IF 3.178
Wenyang Fan,Huiwen Huang,Qing Li,Jun Gao,Dongmei Xu,Yinglong Wang
The pollution of sulfur oxides to the environment is becoming more serious, so the separation of sulfides from fuel oil has great significance for environmental protection. In this paper, the separation of the sulfide benzothiophene from the model fuel oil was explored. The COSMO-SAC-UNIFAC model, σ-profile analysis, solvent power and selectivity were used to screen the suitable solvent. Sulfolane was selected as the suitable solvent to extract the benzothiophene from model fuel oil. The liquid–liquid equilibrium data for the system ( n -heptane + benzothiophene + sulfolane) was determined at 308.15, 318.15 and 328.15 K under 101.3 kPa. The extraction performance of the sulfolane was evaluated by separation factor and distribution coefficient. The NRTL and UNIQUAC models were adopted to correlate the LLE data with the calculated values of RMSD and ARD lower than 0.01. Furthermore, the binary interaction parameters were validated using a graphical user interface by MATLAB.
研究领域:
环境科学
·
化学工程
✓ 已验证
DOI
高影响因子
FOOD CHEMISTRY
·
2025
·
IF 9.8
Hao Chen,Xiang Zhou,Jingwei Du,Yukun Ma,Yinan Zhong,Wei Chen,Hongliang Qian,Dechun Huang
In recent years, subcritical extraction has developed rapidly due to its environmental friendliness and high efficiency. In the extraction of low-polar and non-polar active substances, the addition of green low-polar solvents to subcritical extraction solvents can increase the yield of active substances. However, solvent screening and extraction conditions prediction are still a challenge. In this study, we employed the Williams formula to incorporate temperature and pressure correction into the Hansen solubility parameter to screen solvent under subcritical conditions by energetic spatial distance R a between the solvent and solute. Then, an improved model along with corresponding dissolution factor e was established which allowed the prediction of optimum extraction condition range under subcritical conditions. Eventually, we chose the thermosensitive and non-polar substance lycopene as experimental case. Results showed that an e of 0.71 under experimental optimum extraction condition was within the predicted high extraction range, indicating the accuracy of the model predictions.
研究领域:
食品科学
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化学工程
✓ 已验证
产品关联
DOI
PubMed
高影响因子
ANALYTICAL CHEMISTRY
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2012
·
IF 5.856
Qianqian Xu,Baogen Su,Xinyi Luo,Huabin Xing,Zongbi Bao,Qiwei Yang,Yiwen Yang,Qilong Ren
Wall-coated open-tubular (WCOT) columns provide higher column efficiency and lower solute interfacial adsorption effect than packed columns. However, previous efforts used to measure the infinite dilution activity coefficient (γ∞) via a chromatographic technique have used packed columns, because the low carrier gas flow rate (U) and the small stationary phase amount (n2) in WCOT columns raise large errors. By rationally revising the γ∞-calculation equation for static-wall-coated open-tubular column, we observed that U and n2 are not necessarily needed and the resulting error could be reduced, and WCOT column gas chromatography subsequently became a superior method for the accurate γ∞ determination. In this study, we validate our revised γ∞-calculation equation by measuring γ∞ in an ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate system, in which 55 organic compounds covering a wide range of functional groups were used as probe solutes and their γ∞ values in the ionic liquid were determined at 40.0, 50.0, and 60.0 °C. Experimental error analysis shows that our revised equation remarkably reduces the error compared to the common γ∞-calculation equation. Our data is consistent with previously reported values obtained via other techniques, which further proves the credibility of our revised equation. The accurately determined γ∞ values can be directly used to calculate the partial molar excess enthalpy, selectivity, and capacity, which will benefit for the rapid screening of solvents (especially ionic liquids) in separation approaches.
研究领域:
化学工程
·
分析化学
✓ 已验证
DOI
PubMed
高影响因子
ADVANCED MATERIALS
·
2025
·
IF 26.8
Xiang Gao,Ao-Qi Yang,Wen-Bei Yu,Jia-Cong Zhou,Mao-Jun Pei,Jia-Cheng Chen,Wei Yan,Guo-Qiang Luo,Yao Liu,Jian-Hua Xiao,Jiujun Zhang
Traditional trial-and-error methods are inefficient and costly in discovering novel solvents for next-generation magnesium (Mg) metal-based batteries. Therefore, this work establishes a simple yet efficient screening criterion for solvents by integrating artificial intelligence techniques with a virtual molecular database, potentially revolutionizing the traditional solvent design pathway. A total of 823 solvents are generated using a self-developed algorithm, and LUMO, ΔLUMO, ESP min , ESP max , and E b are identified to establish the screening criterion through the analysis with machine learning (ML) models. Eighteen candidate solvents are successfully identified, and two of which are subsequently selected and experimentally validated, i.e., C1COCOC1 and COCC(C)OC (abbreviated as “DOX” and “DMP”). Notably, neither of these solvents has been previously reported for use in Mg batteries. Experimental results indicate that the DOX solvent, when paired with the Mg boron-based salt, i.e., Mg[B(hfip) 4 ] 2 , can significantly enhance the electrochemical performance. At a current density of 1.0 mAcm −2 , the average coulombic efficiency for Mg plating/stripping reaches 99.54 % after 5200 cycles. Furthermore, the Mg//Cu cell achieves a cumulative capacity exceeding 2000 mAhcm −2 , surpassing previously reported results. In summary, this work establishes a virtual molecular database and develops a streamlined screening methodology for Mg battery solvents based on their physicochemical properties, reducing the candidate pool from 823 to 18 and improving efficiency by nearly 50-fold. This research paradigm is not limited to the development of Mg batteries and can be readily extended to the exploration of other battery systems.
研究领域:
电化学
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材料科学
·
能源存储
·
计算化学
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人工智能应用
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电池技术
✓ 已验证
产品关联
DOI
PubMed
高影响因子
ACS Applied Materials & Interfaces
·
2017
·
IF 7.504
Man Wang,Xiaowei Xu,Yuancai Ge,Pei Dong,Robert Baines,Pulickel M. Ajayan,Mingxin Ye,Jianfeng Shen
Direct liquid phase exfoliation (LPE) is generally regarded as an effective and efficient methodology for preparing single- to few-layered nanosheets on a large scale. Based on a previous finding that the polar and dispersive components of surface tension can be used as critical parameters for screening suitable solvents for LPE, in this study, we conducted in-depth research on direct LPE of two-dimensional (2D) materials by the extensive LPE of a series of 2D materials and the thorough comparison of their surfaces properties and LPE efficiencies. We rationally developed the surface tension component matching (STCM) theory, and in nature, its key point lies in the close ratio of polar to dispersive components (P/D) between the solvents and the aimed 2D materials. To this end, the surface tension components ratio is demonstrated to be an effective parameter for screening LPE solvents. In addition to the optimization of the LPE process for these 2D materials, this work has further greatly enlarged the comprehensive library for the solvent and 2D material matching pairs based on the improved STCM theory.
研究领域:
材料科学
·
化学工程
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Nature Photonics
·
2024
·
IF 32.3
Ding Shuo,Wang Qiangqiang,Gu Wencui,Tang Zhaobing,Zhang Bo,Wu Chunyan,Zhang Xuanyu,Chen Hao,Zhang Xinyu,Cao Rui,Chen Tao,Qian Lei,Xiang Chaoyu
The efficiency and stability issues of perovskite light-emitting diodes, especially at high brightness, need to be urgently solved for displays and lighting applications. Herein we present a simple chemical washing method called solvent sieve to resolve the phase dimension issue of metal halide perovskites. After being sieved, undesirable defect-rich low- n phases are selectively screened out of perovskite multi-quantum-well structures. With better intrinsic structure refinement, the sieved perovskites demonstrated not only a record external quantum efficiency, current efficiency, and T 50 lifetime of 29.5%, 127.4 cd A −1 , and 18.67 h at 12,000 cd m − 2 (the equivalent of over 50,317 h or 5.7 years at 100 cd m − 2 ), respectively, with a maximum luminance of over 147,872.8 cd m − 2 , but also extraordinary resistance to air and moisture, maintaining over 75% of film photoluminescence quantum yield and 80% of device EQE after being stored at ambience for 100 days. The simple solvent sieve treatment we reported here confirms the feasibility of metal halide perovskites for luminescence and unleashes the efficiency and stability potentials of high-brightness perovskite light-emitting diodes for future commercial applications.
研究领域:
材料科学
·
光电子学
·
化学
✓ 已验证
产品关联
DOI
高影响因子
CHEMICAL ENGINEERING SCIENCE
·
2023
·
IF 4.7
Xiaoda Wang,Yuqing Zhao,Lumin Han,Ling Li,Anton A. Kiss
Cylcohexanol is an essential bulk chemical that can be produced via cyclohexene hydration, a liquid-liquid two-phase reaction that is limited by the low reaction rate and the equilibrium conversion. Adding an appropriate solvent is the most promising method to break through these limitations. However, in previous works the solvent was almost blindly selected without a global consideration. In this work, a rational multiscale method is proposed for the effective selection of an economical and sustainable solvent for the direct hydration of cyclohexene. At the molecular scale, liquid-liquid phase equilibrium was estimated using group contribution methods to rapidly screen the potential solvent candidates from a range of organics, based on the partition coefficient. At the reactor scale, the candidates were experimentally investigated to pick out the solvents that could significantly improve the conversion, without introducing side reactions or deactivating the catalyst. At the process scale, the total annual cost (TAC), CO 2 emission, and other metrics were calculated to evaluate the eco-efficiency of all solvents. Using this multi-scale method, acetophenone was selected as an eco-efficient solvent from over 100 organics, resulting in the reduction of TAC by 8 % and CO 2 emission by 17 % in the production process. Using acetophenone also led to the increase of cyclohexanol yield from 12.3 % to 27.6 % without the occurrence of side reactions and catalyst deactivation.
研究领域:
化学工程
·
可持续化学
·
过程系统工程
✓ 已验证
产品关联
DOI
高影响因子
CHINESE JOURNAL OF CHEMICAL ENGINEERING
·
2025
·
IF 3.7
Jun Li,Wanting Yu,Jinsen Gao
The oversupply of diesel in China necessitates efficient separation of polycyclic aromatic hydrocarbons from fluidized catalytic cracking diesel for value-added utilization. However, purification is hindered by alkane and monocyclic aromatic interference. In this work, we propose a solvent-screening strategy for extractive distillation based on molecular polarity and interaction energy analysis. Quantum chemical calculations identified ethylene glycol (aromatic solubility) and N , N -dimethylformamide (alkane selectivity) as optimal solvents, with weak hydrogen bonds (e.g., O-H···π, C-H···π) governing aromatic interactions. Two process designs were developed: (1) solvent extraction followed by primary extractive distillation (purity > 95.0 wt%) and (2) direct two-stage extractive distillation (purity > 92.0 wt%). This work provides a flexible framework for polycyclic aromatic hydrocarbon separation tailored to market demands while elucidating solvent-solute interactions at the molecular level.
研究领域:
化学工程
·
分离科学
·
石油炼制
·
量子化学
·
过程设计
✓ 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）