JOURNAL OF CHEMICAL THERMODYNAMICS
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2015
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IF 2.679
Jing Fang,Meijing Zhang,Peipei Zhu,Jinbo Ouyang,Junbo Gong,Wei Chen,Fengxia Xu
By the gravimetric method, the solubility of sorbic acid in eight solvents including ethanol, 2-propanol, methanol, 1-butanol, ethyl acetate, methyl tert-butyl ether, acetone and acetonitrile was determined over a temperature range from 285.15 to K at atmospheric pressure. For the temperature range investigated, the solubility of sorbic acid in the solvents increased with increasing temperature. The experimental values were correlated with the linear solvation energy relationship, modified Apelblat equation, λh equation, non-random two-liquid (NRTL) model, and Wilson model. On the other hand, the enthalpy, entropy and Gibbs free energy of dissolution were obtained from these solubility values by using the van’t Hoff and Gibbs equations. The excess enthalpy of solution was estimated on the basis of λh equation. Furthermore, the a priori predictive model COSMO-RS was employed to predict the solubility of sorbic acid in selected solvents and reasonable agreement with experimental values is achieved.
研究领域:
化学工程
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物理化学
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产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2022
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IF 6.633
Zexian Qin,Hongye Cheng,Zhen Song,Lijun Ji,Lifang Chen,Zhiwen Qi
Lemon essential oil is a complex mixture with citral as the primary terpenoid and limonene as the main terpene. Isolation of terpene and terpenoid, known as deterpenation, is crucial for improving the essential oil quality. In this work, liquid–liquid extraction with deep eutectic solvents (DESs) is utilized for lemon essential oil deterpenation. The performance of 77 DESs formed by seven hydrogen bond acceptors (HBA) with eleven hydrogen bond donors (HBD) is evaluated using COSMO-RS model and verified experimentally. The influences of HBA and HBD structures are investigated and explained by σ-profile. Among 77 DESs, the DES composed of tetrabutylammonium bromide and levulinic acid, namely TBAB:LEA(1:2), is finally selected due to its better performance than the conventional solvent hydrous ethanol. The excellent performance of TBAB:LEA(1:2) in deterpenation of natural lemon essential oil suggests it is a promising solvent in the downstream processing of natural essential oil.
研究领域:
化学工程
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分析化学
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食品科学
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产品关联
DOI
高影响因子
MOLECULES
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2023
·Vol. 28
·期 5
·2312
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IF 4.6
Xiaokang Wang,Yuanyuan Cui,Yingying Song,Yifan Liu,Junping Zhang,Songsong Chen,Li Dong,Xiangping Zhang
The separation of dimethyl carbonate (DMC) and methanol is of great significance in industry. In this study, ionic liquids (ILs) were employed as extractants for the efficient separation of methanol from DMC. Using the COSMO-RS model, the extraction performance of ILs consisting of 22 anions and 15 cations was calculated, and the results showed that the extraction performance of ILs with hydroxylamine as the cation was much better. The extraction mechanism of these functionalized ILs was analyzed by molecular interaction and the σ-profile method. The results showed that the hydrogen bonding energy dominated the interaction force between the IL and methanol, and the molecular interaction between the IL and DMC was mainly Van der Waals force. The molecular interaction changes with the type of anion and cation, which in turn affects the extraction performance of ILs. Five hydroxyl ammonium ILs were screened and synthesized for extraction experiments to verify the reliability of the COSMO-RS model. The results showed that the order of selectivity of ILs predicted by the COSMO-RS model was consistent with the experimental results, and ethanolamine acetate ([MEA][Ac]) had the best extraction performance. After four regeneration and reuse cycles, the extraction performance of [MEA][Ac] was not notably reduced, and it is expected to have industrial applications in the separation of methanol and DMC.Keywords:COSMO-RS;ionic liquids (ILs);dimethyl carbonate (DMC);methanol;extraction separation
研究领域:
化学工程
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工业化学
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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
FUEL
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2024
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IF 6.7
Weikang Gao,Chuanlei Liu,Yuxiang Chen,Guanchu Guo,Hao Wang,Fengjing Yang,Hao Jiang,Qiyue Zhao,Qiumin Wu,Benxian Shen,Hui Sun
The separation of aromatic hydrocarbons from petroleum fractions is of great significance for both the quality upgrading of products and value-added utilization of aromatic compounds. However, the separation of polycyclic aromatic hydrocarbons (PAHs) and their derivatives from diesel remains challenging because of their lower solubility and selectivity as compared to the monocyclic aromatic compounds. In this work, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][TF 2 N]) was screened from 320 ionic liquid (IL) candidates through solvent capacity predication using COSMO-RS method. Liquid-liquid equilibrium experiments were carried out using a series of tetralin/n-decane mixtures with different tetralin concentrations to evaluate the extraction performance of several solvents. The results indicate that [EMIM][TF 2 N] has high selectivity up to 95.73 for tetralin over n-decane, which is 4.5 and 3.9 times higher than that of dimethyl sulfoxide and sulfolane. During five regeneration cycles, the [EMIM][TF 2 N] exhibits consistent extraction performance and nearly complete recovery. Molecular polarity index (MPI) analysis indicates that tetralin has larger dissolving affinity to solvents as compared to n-decane. Combined analyses of interaction energy, energy decomposition, and visualization of weak interaction reveal that the crucial role of weak hydrogen bond in dominating the complex solvent–solute interactions. Compared to n-decane, tetralin shows a stronger interaction with the solvents due to the existence of C-H···π and hydrogen bond interactions. The great difference in interaction energy between {[EMIM] + + tetralin} and {[EMIM] + + n-decane}, therefore, endows [EMIM][TF 2 N] with high selectivity for tetralin. Given the dominant role of cation, a IL , [CN1 = C2SCCS2(CC = C)C1][TF 2 N] having both high selectivity and high solvent capacity was subsequently explored using the cation generation method based on the SeqVAE model. Furthermore, present study proposes a strategy for the design of ILs for separation and other specific application circumstances.
研究领域:
化学工程
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材料科学
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产品关联
DOI
高影响因子
FLUID PHASE EQUILIBRIA
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2018
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IF 2.197
Yichun Dong,Chengna Dai,Zhigang Lei
Ethylene glycol (EG) is proposed as an entrainer for the separation of methylal and methanol by extractive distillation. The COSMO-RS model was used to screen the suitable entrainer in terms of selectivity and solvent capacity. EG is a suitable entrainer with a low environmental impact. Vapor–liquid equilibrium (VLE) experiments demonstrated that the relative volatility of methylal to methanol is significantly improved using EG as an entrainer. The new corresponding interaction parameters were obtained by correlating the VLE data using the UNIFAC model, and then they were introduced into the process simulation software. The extractive distillation process was simulated using the rigorous equilibrium stage model. The optimal operating conditions were obtained by sensitivity analysis. The simulation results showed that EG is effective and efficient for the separation of methylal and methanol. In addition, the COSMO-RS model provides some theoretical insights into the separation mechanism.
研究领域:
化学工程
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分离技术
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2025
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IF 2.1
Shengchao Xu,Wanting Ma,Qifeng Wei,Xiulian Ren
Long-chain 1-alkanols and N-dodecyl-2-pyrrolidone (NDP) exhibit significant potential in the field of solvent extraction. Investigating their physicochemical properties is valuable for understanding mass transfer, heat transfer, and the fluid transport process. In this study, we investigated the effect of the alkyl chain length of 1-alkanols (C4/C6/C8/C10) on NDP organic liquid mixtures. The densities and viscosities were measured at temperatures ranging from 303.15 to 323.15 K and atmospheric pressure. Excess properties, including excess molar volume (VmE), viscosity deviation (Δη), and the excess Gibbs free energy of activation of viscous flow (ΔG*E), were calculated and correlated by Redlich–Kister equation to identify the differences between real and ideal solutions. It was found that the steric hindrance increased with the alkyl chain length increasing from C4 to C10 for 1-alkanols, leading to weaker molecular interactions in the mixtures. Furthermore, the Fourier transform infrared spectroscopy (FT-IR) and UV–vis spectra confirmed the presence of intermolecular hydrogen bond interactions between the −OH group of 1-alkanols and the –C═O group of NDP. Finally, the conductor-like screening model for realistic solvation (COSMO-RS) and Gaussian spectra further proved the hydrogen bond interactions. Overall, this study reported a range of physicochemical properties from both experimental and theoretical perspectives, which can be used to guide industrial production.
研究领域:
物理化学
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分子相互作用
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理论计算
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产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2024
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IF 5.3
Chuxin Qi,Lifang Chen,Zhiwen Qi
The heterogeneous liquid–liquid O-glycosidation is a crucial step in pharmaceutical synthesis. Herein, a theoretical methodology based on COSMO-RS, quantum chemical calculations combined with Transformer-CNN model was used to screen ionic liquids (ILs) as phase transfer catalysts (PTCs) to intensify O-glycosidation between 4-nitrophenol and 2,3,4,6-tetra-O-acetyl-α-D-galactopyranosyl bromide. The anions of ILs were screened by the evaluation of ILs hydrophilicity via infinite dilution selectivity of ILs and the molecular descriptor HB_acc3 of the anion using COSMO-RS, a predictive model for thermodynamic properties. Additionally, the binding energy between the phenoxide anion and IL cation was used to assess reaction extent in the aqueous phase through quantum chemical calculation. The cations of ILs were evaluated by the infinite dilution selectivity of the combination between phenoxide anion and IL cations, and physical properties including viscosity and melting point were also predicted using an advanced Transformer-CNN model. The screened IL 1-octyl-3-methylimidazolium acetate and 1-hexyl-3-methylimidazolium acetate were demonstrated its superior catalytic activity for the aromatic O-glycosidation of not only 4-nitrophenol, but also various phenols and thiophenols. Moreover, the presence of PTCs enhances the likelihood of the reactant migrating into another phase. This behavior is validated by COSMO-RS calculated liquid–liquid equilibrium (LLE) and interaction energy analysis. The method provides great potential for screening and designing ILs as phase transfer catalysts for heterogeneous liquid–liquid reactions.
研究领域:
有机化学
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药物合成
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计算化学
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产品关联
DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
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2023
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IF 8.6
Yu Zhang,Yanqiu Pan,Tao Zhang,Wei Wang,Xin Li
Ionic liquid (IL) as the extractant has shown an excellent performance in oil desulfurization. However, it is still a great challenge to select an appropriate IL that can simultaneously remove multiple sulfides from oils due to enormous ILs' quantities. In this work, an ILs' screening method based on the fuzzy comprehensive evaluation function and COSMO-RS method was developed for oil extraction desulfurization. Four typical aromatic thiophene sulfides – thiophene (TS), benzothiophene (BT), dibenzothiophene (DBT), and 4,6-dimethyldibenzothiophene (4,6-DMDBT) were considered as the removal targets, and n -heptane was chosen as the model oil. By this method, a single IL – 1-butyl-3-methylpyridinium dicyanamide ([BMPy][DCA]) was selected from 702 ILs for removing the four sulfides from n -heptane. Liquid-liquid equilibrium (LLE) data of n -heptane + TS/BT/DBT/4,6-DMDBT + [BMPy][DCA] systems at 298.15 K were measured and then correlated by the NRTL equation. A data processing method for LLE experimental indices, distribution coefficient and selectivity, was proposed for their crossed curves and different measuring ranges to facilitate the comparison of ILs' extraction performance. The comprehensive experimental indices based on this processing method were compared with the comprehensive predicted indices obtained by screening. The results showed a consistent trend between the two, and the excellent desulfurization performance of [BMPy][DCA] was confirmed. The separation mechanism was then analyzed through the quantum chemistry method. The results showed that the interactions of four sulfides with either n -heptane or [BMPy][DCA] both were the van der Waals interaction and steric effect. The [BMPy][DCA] could attract the sulfides more potently than the n -heptane, demonstrating the extraction's mechanism and characteristics. The stronger itself interactions of BT , DBT and 4,6-DMDBT as solid sulfides limited their solubility in liquid–liquid two phases. In addition, the decomposition of interaction energy showed that the attraction between the sulfides and the [BMPy][DCA] was dominated by dispersion, assisted by electrostatics, and equipped with a small amount of induction. The essence of repulsion between them was the exchange-repulsion.
研究领域:
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
JOURNAL OF CHEMICAL THERMODYNAMICS
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2016
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IF 2.196
Peipei Zhu,Yanxin Chen,Meijing Zhang,Ying Bao,Chuang Xie,Baohong Hou,Junbo Gong,Wei Chen
In this work, the solubility of 1,3-dimethylurea form I (DMUI) in seven solvents including water, 2-butanol, 2-propanol, acetone, acetonitrile, ethyl acetate and butyl acetate were measured by a synthetic method at a temperature range from (288.15 to 328.15) K at atmospheric pressure. For the temperature range investigated, the solubility of DMUI in the selected solvents increased with increasing temperature. Results of these measurements were well-correlated with the modified Apelblat equation, λh equation, van’t Hoff equation and Wilson model. Besides, the thermodynamic data ( i.e. , Gibbs energy, enthalpy, and entropy of mixing) were calculated by using the Wilson model. The chemical potential, solvation free energy and interaction enthalpy of DMU in solution were calculated by COSMO-RS model. This model was also applied to predict DMU solubility which showed good agreement with the experimental values.
研究领域:
物理化学
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热力学
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产品关联
DOI
高影响因子
Journal of Future Foods
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2025
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IF 7.2
Guanfeng Deng,Heng Liang,Qilu Xue,Tao Chen,Lijun Zhou,Ming Yuan,Chunbang Ding,Shiling Feng
Lethariella cladonioides (Nyl.) Krog (EE) proved to be a prolific source of polyphenols. UHPLC-Q-TOF-MS/MS was used to identify 38 polyphenolic compounds in L. cladonioides and determined the fragmentation pathways of its unique compounds (Vermicularin). The chosen polyphenols were utilized in the COSMO-RS method to tailor the most appropriate deep eutectic solvent (DES) for L. cladonioides . The Materials Studio program was used to construct virtual cluster molecules from 34 types of DESs and the 8 chosen polyphenols. The 17 DESs were configured and used to extract the polyphenols. The results indicated that choline chloride-ethanol amine exhibited outstanding dissolution effects. Furthermore, ultrasound-assisted DES extraction process parameters were optimized using response surface methodology, including ultrasound time, ultrasound power, and temperature and the optimization significantly increased the total phenol content to 41.17 ± 0.24 mg GAE/g. In the study, 38 polyphenol components in L. cladonioides were analyzed by mass spectrometry and ChCl-Eth was successfully screened out as the optimal extraction solvent based on the modeling, providing new ideas for the application of molecular simulation in the field of polyphenol extraction.
研究领域:
天然产物化学
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绿色化学
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计算化学
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分析化学
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植物化学
✓ 已验证
产品关联
DOI
高影响因子
ACS Omega
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2023
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IF 4.1
Pengju Liang,Sihui Duan,Qiang Ma,Liangliang Zhang,Guangwen Chu,Bao-Chang Sun
This work presents a screening method of physical solvents for methyl mercaptan (MeSH) absorption using quantum chemical calculations. The absorption solubility and thermodynamic behaviors of dimethyl sulfoxide (DMSO), sulfolane (SUL), propylene carbonate (PC), N,N-dimethylformamide (DMF), and 1-methyl-2-pyrrolidinone (NMP) for MeSH were calculated and analyzed using the COSMO-RS model, and the absorption mechanism was probed combining the quantum theory of atoms in molecules (QTAIM) and reduced density gradient (RDG). Results show that the absorption solubility of the five solvents for MeSH by COSMO-RS model calculations follow the order of NMP > PC > DMSO > SUL > DMF, and the van der Waals forces and hydrogen bond forces determine the absorption solubility of physical solvents for MeSH. In addition, the experimental results of MeSH Henry coefficients in the above five solvents follow the same order as the calculated results. However, the calculated Henry coefficients’ value largely deviates from the experimental value; therefore, we believe that this calculation method is only available for qualitative screening. This work provided a feasible approach to screening high-performance physical solvents for MeSH removal.
研究领域:
化学工程
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环境科学
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产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）