INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
·
2026
·
IF 3.9
Fanding Rong,Fuxing Shen,Zexiang Ding,Ping Lu,Liu Yang,Yifeng Cao,Qiwei Yang,Zhiguo Zhang,Qilong Ren,Zongbi Bao
Efficient recovery of value-added compounds from biomass waste represents a sustainable approach to chemical engineering. This study presents an innovative and environmentally benign approach for squalene purification from unsaponifiable soybean oil deodorizer distillate (SODD) waste using biocompatible ionic liquids (ILs) in a liquid–liquid extraction process. Employing a conductor-like screening model for real solvents (COSMO-RS)-guided methodology coupled with a push-and-pull strategy, we systematically screened and identified the optimal biphasic extraction systems. The optimized system utilizing 1 mol % [Ch][CnH2n+1COO] in N-methyl-2-pyrrolidinone achieved exceptional impurity-to-squalene selectivity over 15 while maintaining suitable distribution coefficients. Comprehensive mechanistic investigations through quantum-chemical calculations and nuclear magnetic resonance spectroscopy revealed a hydrogen-bond-dominated separation mechanism. Multistage extraction optimization demonstrated the capability to simultaneously achieve high purity and superior recovery rates of squalene. This research establishes a sustainable, high-performance pathway for valorizing refinery waste streams, offering significant implications for green chemistry and circular economy principles in the biorefinery industry.
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高影响因子
ENERGY
·
2017
·
IF 4.52
Zhijun Zhao,Xiao Xing,Zhigang Tang,Yong Zheng,Weiyang Fei,Xiangfeng Liang,E. Ataeivarjovi,Dong Guo
CO 2 capture with solvent-based process is known as a promising technology for controlling the global warming. In this work, the constant-volume method was used to investigate CO 2 solubility in DMC, ionic liquid of [Omim][BF 4 ], and their mixtures from 298.15 to 328.15 K under pressures up to about 3 MPa. The COSMO-RS model was used to predict the Henry's constants and the vapor pressures of DMC in the mixtures. The experimental results showed the CO 2 solubility in [Omim][BF 4 ] is higher than DMC at 318.15–328.15 K and adding [Omim][BF 4 ] into DMC can decrease the viscosity compared to the pure [Omim][BF 4 ]. Besides, the COSMO-RS simulation results showed the Henry's constants in the mixtures increases with the decreasing mass ratio of [Omim][BF 4 ] which are consistent with experimental values and the vapor pressures of DMC in the mixtures decreases with the increasing mass ratio of [Omim][BF 4 ]. Moreover, the activation energy ( Ea ) predicted from viscosity showed the higher viscosity mean the larger Ea and the larger Ea indicate the higher CO 2 solubility in these solvents. Finally, the mixtures of DMC and [Omim][BF 4 ] may be used as promising physical solvents to capture CO 2 with high partial pressures, which combine the advantages of organic solvents and ionic liquids.
研究领域:
化学工程
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环境科学
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高影响因子
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
·
2023
·
IF 7.2
Meng Huo,Xiaowan Peng,Jin Zhao,Qiuwei Ma,Run Cai,Chun Deng,Bei Liu,Changyu Sun,Guangjin Chen
Using ionic liquids to capture CO to produce high-purity hydrogen (H 2 ) is a promising method. However, there is a lack of theoretical screening for CO capture, which can reduce the number of experiments and costs. In addition, ionic liquids need to reduce their viscosity and maintain an excellent CO capture effect. Therefore, The COSMO-RS was used to screen 300 ionic liquids using CO/H 2 selectivity and viscosity at 293.15 K as indicators. The results showed that the target ionic liquid screened was [EimH][CuCl 2 ]. The addition of ethylene glycol (EG) reduced the viscosity of [EimH][CuCl 2 ] and improved the CO capture ability. After adding 25 wt% EG, its separation factor of CO/H 2 could reach 180 at 293.15 K and 2.1 MPa, which was 59% higher compared to the pure ionic liquid. Furthermore, EG inhibits foaming, and the mixed solvent could maintain high stability after recycling.
研究领域:
化学工程
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环境科学
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FOOD RESEARCH INTERNATIONAL
·
2025
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IF 8
Weilong Peng,Yaya Wang,Lijun Wang,Weimei Wang,Junjie Huang,Ruigang Zhou,Ruonan Bo,Cuiyan Liu,Mingjiang Liu,Jingui Li
This study aimed to develop a straightforward and efficient method for screening natural deep eutectic solvent (NADES) with high extraction yield of polysaccharides from Moringa oleifera Lam. ( M. oleifera ) leaves and to elucidate the solubilization mechanism of this eco-friendly extraction solvent. Traditional extraction methods are often limited by low efficiency, long processing times, and environmental hazards, which hinder the advancement of polysaccharide applications. In this study, the conductor-like screening model for realistic solvents (COSMO-RS) was adopted to prognosticate the solubility of biomolecules, and the M. oleifera polysaccharide (MOLP) solubility of 32 NADESs was appraised. Based on the solubility and activity coefficient results, we meticulously selected eight highly efficient NADESs combinations and conducted practical verification. The Bet-LA (Betaine- Lactic acid) combination demonstrated the highest extraction efficiency for MOLP, achieving an ultrasonic-assisted extraction rate 2.67-fold higher than that of the conventional ethanol solvent. The dissolution mechanism was further elucidated using frontier molecular orbital (FMO) and reduced density gradient (RDG) analyses. Antioxidant assays demonstrated that polysaccharides extracted by Bet-LA exhibited superior biological activity. These findings establish an efficient NADES screening protocol and provide mechanistic insights for optimizing M. oleifera leaves polysaccharide extraction.
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DOI
PubMed
高影响因子
FOOD CHEMISTRY
·
2026
·
IF 9.8
Yue Lv,Wenqiang Jia,Hongda Cai,Leiying Ma,Yating Zhang,Mingdi Chen,Chaofan Sun,Xiuhua Zhao
Bacterial cellulose (BC) is a natural polysaccharide polymer synthesized by microorganisms via fermentation. However, its complex three-dimensional network structure results in poor solubility, and traditional solvents, being toxic and energy intensive, limit its industrial application. In this study, 792 ionic liquids (ILs) were screened by Conductor-like screening model for realistic solvents (COSMO-RS) to predict BC solubility. Experimental validation revealed that 1,5-diazabicyclo[4.3.0]non-5-ene carboxylates ([DBN][AC]) achieved efficient dissolution of BC (DP = 9217) at a concentration of 6%. Combined with theoretical calculation and analysis, the molecular mechanism by which ILs disrupt the hydrogen bond network of BC was revealed. Regeneration experiments confirmed that the recovery rate of [DBN][AC] was as high as 93.8%. This study not only verified the reliability of the COSMO-RS model in guiding green solvent design, but also provides potential for the modified BC in future applications in the fields of active food packaging and as bioactive carriers.
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DOI
PubMed
高影响因子
CHEMICAL ENGINEERING RESEARCH & DESIGN
·
2024
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IF 3.7
Xiangyi Kong,Jie Cheng,Wei Meng,Shujing Han,Zhen Song,Zhiwen Qi
As a volatile organic compound (VOC), styrene can pose significant risks to human health and environment if released into the air without proper treatment. Absorption based on ionic liquids (ILs) has been widely regarded as a promising VOC treatment approach, whereas there is limited research on capturing styrene by ILs. In this work, a multilevel framework was proposed to screen IL absorbents from the largest number of cation-anion combinations in the latest COSMObase. The COSMO-RS model is applied to estimate the absorption and desorption potentials of all IL candidates for styrene capture based on solubility prediction, while important physical properties of them namely melting point, viscosity, and toxicity are estimated by a recently-reported deep learning model. A parallel screening specific to the commercially available ILs in the initial candidate database was also performed. The top-ranked three ILs, identified in both scenarios with and without limiting the commercially availability, were further evaluated in a simulated absorption-desorption process in Aspen Plus. The most promising ILs in each scenario were figured out, which vividly demonstrates the value of discovering novel ILs.
研究领域:
环境化学
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化学工程
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绿色溶剂
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计算化学
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大气污染控制
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高影响因子
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
·
2026
·Vol. 103
·期 3
·102446
·
IF 3.4
Boshen Wang,Jihong Fu,Jun Tang,Haipeng Zhang,Junli Yu,Qichao Wu,Mengdie Li
Sunflower seed meal is a rich source of chlorogenic acid (CGA). In this work, the conductor-like screening model for realistic solvation (COSMO-RS) was used to assist in identifying the optimal natural deep eutectic solvents (NADESs) for the extraction of CGA from the sunflower seed meal. A total of 20 hydrogen bond donors (HBDs) and 10 hydrogen bond acceptors (HBAs) at different molar ratios resulting in 600 NADESs were screened via the COSMO-RS model by calculating the infinite dilution activity coefficients of CGA. The results showed that the solvent composed of choline chloride (ChCl) and urea at a molar ratio of 2:1 had the highest extraction rate of 25.92 mg g −1 for CGA. Additionally, ChCl-Urea (2:1) was chosen as the solvent in response surface methodology (RSM) to optimize the microwave assisted NADES extraction parameters, including liquid-solid ratio, microwave power, temperature and irradiation time, yielding a CGA content of 26.39 mg g −1 . Furthermore, the antioxidant activities of the CGA extract using NADES were determined, which exhibited better DPPH, ABTS radicals scavenging abilities and ferric reducing antioxidant power (FRAP). Therefore, COSMO-RS and RSM can serve as effective techniques for screening NADESs and optimizing extraction processes, thereby expanding the application potential of NADES in extracting various bioactive compounds.
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高影响因子
JOURNAL OF CHROMATOGRAPHY A
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2022
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IF 4.601
Tao Chen,Qi Wang,Qiqi Wang,Mencuo La,Yulin Li,Liangliang He,Denglang Zou
In this study, a strategy based on COSMO-RS (Conductor-like Screening Model for Real Solvents) with a constrained optimization calculation was developed for ab initio calculation based solvent system selection in silico for counter-current chromatography. The separation of resibufogenin glycosylation products was selected as an example to show its practicability. The selected solvent system in silico gave the K values consistent with the experimentally measured data (RMSD=0.2861) and the glycosylation products, namely Resibufogenin-3-O- β -D-glucoside ( R-G ) and Resibufogenin-3-O- β -D-glucosyl (1→2)- β -D-glucoside ( R-2G ), were successfully separated by HSCCC.
研究领域:
分析化学
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计算化学
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药学
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PubMed
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2023
·
IF 6
Yu wang,Liwen Zhuang,Yang wang,Chuanrun Li,Yichun Dong,Zhigang Lei,Yanyan Guo
The solubility and solvation mechanism of the Biopharmaceutical Classification System class II insoluble drug, ketoconazole (KCZ), were investigated in eight different types of imidazolium-based ionic liquids (ILs). An in vitro cytotoxicity test was conducted on Human immortalized keratinocytes cells to evaluate the potential toxicity of these ILs. The results showed no cytotoxicity for any of the imidazolium-based ILs tested. The solubility of KCZ was then examined in the eight imidazolium-based ILs at temperatures ranging from 298.15 K to 338.15 K. The findings revealed that the solubility of KCZ followed a specific order among the imidazolium-based ILs tested. The imidazolium-based IL [BMIM][Tf 2 N] exhibited the highest solubility of KCZ, followed by [HMIM][PF 6 ], [EMIM][Tf 2 N], [BMIM][TfO], [BMIM][PF 6 ], [EMIM][TfO], [BMIM][BF 4 ], and [EMIM][BF 4 ] in decreasing order. To understand the interaction mechanism between the imidazolium-based ILs and KCZ, the cations, anions and KCZ were analyzed using σ -profiles computed from both the COSMO-RS model and quantum chemical calculations. The results indicated that KCZ had strong hydrogen bond (HB) acceptors, particularly the oxygen atom of the carbonyl group and the nitrogen atom of the imidazole ring. These HB acceptors contributed to the formation of stronger HBs with the hydrogen atoms of cations compared to the oxygen atoms of the anions. The trend of HB strength followed [Emim] + > [Bmim] + > [Hmim] + > [Tf 2 N] − > [TfO] − > [PF 6 ] − > [BF 4 ] − . Based on these findings, it can be concluded that [BMIM][Tf 2 N], which has a strong HB donor cation and a strong HB acceptor anion, displayed the most effective dissolution of KCZ.
研究领域:
药学
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化学工程
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理论化学
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生物药剂学
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高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2026
·
IF 9.1
Zhiping Gu,Fen Liu,Wenxuan Bai,Jiang Yu
Recently, the oxidative removal of hydrogen sulfide (H 2 S) using chelated iron-based ionic liquids has garnered extensive research attention owing to high H 2 S conversion efficiency and no by-salts production. Nevertheless, for natural gas, biogas, H 2 S is typically accompanied by high concentrations of carbon dioxide (CO 2 ) where excess CO 2 molecules tend to occupy the binding sites of H 2 S, thereby limiting the desulfurization efficiency. Therefore, developing H 2 S/CO 2 selective absorption materials is of great significance. In this work, the COSMO-RS method was employed to systematically screen cation–anion pairs and evaluate 13 organic solvents for their H 2 S/CO 2 selectivity and solubility. The chelated iron-based ionic liquid (HDMIFeEDTA) was identified as the most promising candidate, and its composite with NMP at a 1:2 mass ratio was selected as the optimal absorbent. This composite exhibited excellent desulfurization performance under CO 2 -rich conditions. Interestingly, the presence of CO 2 significantly enhanced H 2 S removal in the composite. FT-IR, ESI-MS, and DFT calculation revealed that after [Fe(III)EDTA] − is reduced to [Fe(II)EDTA] 2− by H 2 S, the electrons of [Fe(II)EDTA] 2− transfer to CO 2 , resulting the charge of O (CO 2 ) more negative. This negative site provides an additional binding site for H 2 S, thereby promoting its uptake through hydrogen-bond interactions. These results not only clarify the promoting role of CO 2 in the desulfurization process but also provide a new strategy for developing high-efficiency chelated iron-based ionic liquid absorbents for fuel gas purification
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INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
·
2023
·
IF 4.2
Xuejuan Wei,Xiaopeng Chen,Linlin Wang,Xiaojie Wei,Yang Yang,Jiaqi Liang,Jiezhen Liang
Isothermal vapor–liquid equilibrium data of the binary system (−)-α-pinene + (−)-β-pinene and the quaternary system (−)-α-pinene + (−)-β-pinene + water + phenoxyacetic acid were measured at 313.2, 323.2, and 333.2 K using headspace gas chromatography. The experimental data showed that the addition of phenoxyacetic acid and water promoted the separation of (−)-α-pinene and (−)-β-pinene. The experimental data were correlated using the UNIQUAC and NRTL models. The two models showed good correlation for the binary system, whereas the UNIQUAC model gave more accuracy for the quaternary system. Moreover, the COSMO-RS model can be an efficacious method for predicting VLE data of the determined binary and quaternary systems. In addition, the optimal spatial configuration and binding energy between the molecules were obtained by DFT, and the effects on (−)-α-pinene and (−)-β-pinene with the addition of phenoxyacetic acid and water were discussed on the molecular scale.
研究领域:
化学工程
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物理化学
·
热力学
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高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2021
·
IF 6.165
Qingguo Zhang,Sihan Feng,Xinyuan Zhang,Ying Wei
Two novel ionic-liquid-based binary mixture systems of N,N-diethyl-N-(2-methoxyethyl)- N -methylammonium tetrafluoroborate ([DEME][BF 4 ]), or N,N-diethyl- N -methyl-N-(2-methoxyethyl)ammonium bis(trifluoromethylsulfonyl)imide ([DEME][TFSI]) + γ-butyrolactone (GBL) are prepared over the whole concentration range (mole fraction from 0–1). Some important thermodynamic properties and parameters of the pure ILs and two systems were measured and calculated. The temperature dependences of the transport properties (viscosity and conductivity) were described by the Vogel–Fulcher–Tamman (VFT) equation. The excess molar volumes ( V E ) were obtained from the experimental densities and fitted to Redlich–Kister (R–K) polynomial equation. The DSC analysis, the shifts of the infrared (IR) spectrum, and COSMO–RS methodology based on DFT calculations were combined to explain the interaction information of GBL molecules and cations/anions of the selected systems. The stable optimized structures, interaction energies, and charge distributions were further obtained. Those maybe slight enlighten the application of similar mixture systems in future.
研究领域:
化学
·
材料科学
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高影响因子
危险品化学品经营许可证（带存储）