MOLECULES
·
2022
·Vol. 27
·期 4
·1220
·
IF 4.927
Yanmin Qin,Xiaopeng Chen,Linlin Wang,Xiaojie Wei,Weijian Nong,Xuejuan Wei,Jiezhen Liang
The solubility of dehydroabietic acid in (−)-α-pinene, p-cymene, (−)-β-caryophyllene, (−)-α-pinene + p-cymene, (−)-β-caryophyllene + p-cymene and (−)-α-pinene + (−)-β-caryophyllene were determined using the laser monitoring method at atmospheric pressure. The solubility of dehydroabietic acid was positively correlated with temperature from 295.15 to 339.46 K. (−)-α-pinene, p-cymene, and (−)-β-caryophyllene were found to be suitable for the solubilization of dehydroabietic acid. In addition, the non-random two liquid (NRTL), universal quasi-chemical (UNIQUAC), modified Apelblat, modified Wilson, modified Wilson–van’t Hoff, and λh models were applied to correlate the determined solubility data. The modified Apelblat model gave the minor deviation for dehydroabietic acid in monosolvents, while the λh equation showed the best result in the binary solvents. A comparative analysis of compatibility between solutes and solvents was carried out using Hansen solubility parameters. The thermodynamic functions of ΔsolH0, ΔsolS0, ΔsolG0were calculated according to the van’t Hoff equation, indicating that the dissolution was an entropy-driven heat absorption process. The Conductor-like Screening Model for Real Solvents (COSMO-RS) combined with an experimental value was applied to predict the reasonable solubility data of dehydroabietic acid in the selected solvents systems. The interaction energy of the dehydroabietic acid with the solvent was analyzed by COSMO-RS.Keywords:COSMO-RS;solubility;dehydroabietic acid
研究领域:
化学工程
·
物理化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
FLUID PHASE EQUILIBRIA
·
2021
·
IF 2.775
Maolin Li,Yumin Liu,Mengya Li,Zeren Shang,Mingdi Liu,Dandan Han
The solubility of kaempferol monohydrate (KFM) in five mono-solvents (ethanol, 1-propanol, 2-propanol, 1-butanol, 2-butanol) and three binary solvents (ethanol + water, 1-propanol + water, 2-propanol + water) was measured by gravimetric method from 283.15 K to 323.15 K at the pressure of 0.1 MPa. It is concluded that solubility of KFM is a function of temperature and solvent composition. Statistical method was used to analyze the impact of physicochemical parameters of solvents on solubility of KFM, indicating that comprehensive factors, such as the hydrogen bonding donor capacity and cohesive energy density would influence on solubility of KFM. In addition, the COSMO-RS model was used to explore the effects of solvent-solute interactions on solubility of KFM. Further, the solubility data was correlated by the modified Apelblat equation, λh equation, and van't Hoff equation, in which the modified Apelblat equation showed the best correlation result. In the final, the apparent thermodynamic properties ( Δ sol H 0 , Δ sol G 0 , Δ sol S 0 ) of KFM were derived through the van't Hoff equation, demonstrating the dissolution process of KFM in the selected solvents was endothermic. We hope the solubility of KFM determined in this work provides data can support for its further purification.
研究领域:
化学工程
·
药学
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2021
·
IF 3.178
Zhang Youqi,Zhang Qinqin,Xin Hua,Lv Meiheng,Zhang Zhigang
Ionic liquids (ILs) have been extensively used in the separation of alkane + alcohol azeotropes as entrainers by liquid–liquid extraction. n-Butanol is widely added to the fuel because of its high calorific value and low volatility. It is of significance to recovery n-butanol from the azeotropic mixture containing n-butanol. In this work, ionic liquids, formed by combining 17 cations and 12 anions, were screened based on the COSMO-RS model. 1-ethyl-3-methylimidazolium dicyanamide [EMIM][DCA], 1-butyl-3-methylimidazolium dicyanamide [BMIM][DCA] and 1-hexyl-3-methylimidazolium dicyanamide [HMIM][DCA] were selected as entrainers. The liquid–liquid equilibrium data of the ternary system {n-heptane + n-butanol + [EMIM][DCA], n-heptane + n-butanol + [BMIM][DCA], n-heptane + n-butanol + [HMIM][DCA]} were measured at 298.15 K and 101.3 kPa. The quality of experimental data was tested by Othmer-Tobias, Bachman and Hand equations. The distribution coefficient (β) and selectivity (S) were calculated to evaluate the separation effect of the three ILs. The NRTL model was used to correlate liquid–liquid equilibrium experimental data. Finally, quantum mechanics calculations were performed to study the interactions between ILs and n-butanol through the reduced density gradient (RDG) function and quantum theory of atom in the molecule (QTAIM). The results of quantum chemistry calculation showed that the separation of n-butanol and n-heptane mixture by ionic liquids with [DCA] anions were dominated by hydrogen bonding. The research process is devoted to the development of green entrainers.
研究领域:
化学工程
·
量子化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2015
·
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
·
物理化学
✓ 已验证
产品关联
DOI
高影响因子
Chemical Engineering and Processing-Process Intensification
·
2018
·
IF 2.826
Hongye Cheng,Chongyang Liu,Jingjing Zhang,Lifang Chen,Bingjian Zhang,Zhiwen Qi
Screening deep eutectic solvent (DES) is significant for separation process, due to its large number of potential combinations. In this work, 49 DESs were screened for the extractive desulfurization based on the COSMO-RS model. The distribution coefficient, selectivity, and performance index were derived from the mass-based liquid–liquid equilibrium of DES involved systems. DES TBPB:DMF(1:3) showed the highest performance index and was screened as the extractive solvent. Its performance was interpreted from the analysis of its σ -profile and σ -potential, and its desulfurization ratio can reach up to 82.1%, determined by experiment, when the initial sulfur content in the model fuel was 500 ppm. After 3 stages of extraction, the sulfur content was remarkably reduced to <10 ppm. The desulfurization ratio kept almost constant after 5 regeneration cycles, indicating its excellent reusability.
研究领域:
化学工程
·
环境科学
✓ 已验证
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2022
·
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
·
分析化学
·
食品科学
✓ 已验证
产品关联
DOI
高影响因子
MOLECULES
·
2023
·Vol. 28
·期 5
·2312
·
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
·
工业化学
✓ 已验证
DOI
PubMed
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
FLUID PHASE EQUILIBRIA
·
2018
·
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
·
分离技术
✓ 已验证
产品关联
DOI
高影响因子
ACS Sustainable Chemistry & Engineering
·
2018
·
IF 6.14
Hongye Cheng,Jiangsheng Li,Jingwen Wang,Lifang Chen,Zhiwen Qi
To enhance the extraction selectivity of vitamin E (VE) from the deodorizer distillate, a biphasic system with solvents of both organic chemical and the salt tetrabutylammonium chloride ([N4,4,4,4]Cl) was established. The organic solvent was tailored to extract the major component of deodorizer distillate (methyl linoleate), while the organic salt was designed to selectively extract VE by in situ forming a deep eutectic solvent. Three types of organic solvents, namely, ester, arene, and alkane, were analyzed by using the COSMO-RS model, and hexane, exhibiting stronger interaction with methyl linoleate and lower solubility of [N4,4,4,4]Cl, was screened and its suitability explained from the σ-profile and σ-potential points of view. The biphasic experiments demonstrated that the selectivity of VE by the one-pass extraction process was significantly enhanced by the biphasic system, and the important operation parameters of the dosage of solvent and initial concentration of VE were analyzed.
研究领域:
食品科学
·
化学工程
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2016
·
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
·
热力学
✓ 已验证
产品关联
DOI
高影响因子
CHEMICAL ENGINEERING SCIENCE
·
2023
·
IF 4.7
Chen Chen,Xudong Zhang,Qiong Tang,Mingxing Tang,Xuekuan Li,Lei Liu,Jinxiang Dong
Using coal-based feedstocks to produce chemicals is of importance for the high value-added utilization of coal and the reduction of petroleum consumption. Alkyltetralins similar to naphthenic oil were successfully obtained through tetralin alkylation with various olefins. Various ionic liquids (ILs) were applied to catalyze alkylations, and Et 3 NHCl-AlCl 3 IL exhibited high catalytic activity under mild reaction temperature (80 °C), the selectivity of multi-alkyltetralins higher than 70% could be achieved at >99% tetralin conversion. Such catalyst was shown to be robust in the presence of trace water and oxygenated chemicals. COSMO-RS model was applied to predict the mutual solubility and interaction of tetralin, olefins and alkyltetralins in ILs. The experimental and calculated results demonstrated that the favorable interactions of shorter-chain olefins and ILs benefited to produce multi-alkyltetralins, and the low mutual solubility of reactants and products in ILs was helpful to the rapid separation of products in the system.
研究领域:
化学工程
·
催化科学
·
煤化工
✓ 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）