JOURNAL OF CHEMICAL THERMODYNAMICS
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2021
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IF 3.178
Mai Han,Yuanyuan Han,Houchun Yan,Huanhuan Gui,Weizhen Sun,Qingsong Li
2,2,2-trifluoroethanol (TFE) is used more and more widely in industry, but there are few reports on its separation at present. The purpose of this work is to explore the feasibility of separating 2,2,2-trifluoroethanol from aqueous solution using different extractants, as isopentanol, 2-Ethyl-1-hexanol, n-Propyl acetate, and dichloromethane. The liquid–liquid equilibrium data of TFE + water +{isopentanol or 2-ethyl-1-hexanol or n-propyl acetate or dichloromethane} at standard pressure and 303.2 K were measured. The estimated partition coefficient ( D ) and separation factor ( S ) of TFE are higher than 1. Meanwhile, Othmer-Tobias and Hand's empirical equations verified the experimental data's consistency, and the squares of its linear correlation are all greater than 0.99. The NRTL and UNIQUAC activity coefficient models were used to correlate the experimental data, and different model parameters were obtained by regression. After comparing the calculated values of the model with the experimental data, it was found that the root means square deviation ( RMSD% ) was less than 0.34%, which indicate that both models have a reasonable correlation with the experimental data of the ternary system and can accurately predict the experimental data.
研究领域:
化学工程
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分离科学
✓ 已验证
产品关联
DOI
高影响因子
FLUID PHASE EQUILIBRIA
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2022
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IF 2.745
Jingjun Liu,Dandan Pan,Qing Zhang,Yulei Guan,Bolun Yang
Glycerol carbonate is a value-added glycerol derivative, which can be obtained by transesterification with dimethyl carbonate. Phase splitting and merging exist in the transesterification due to the low solubilities of glycerol with dimethyl carbonate. The isobaric liquid-liquid equilibrium data for two ternary systems (glycerol – dimethyl carbonate – glycerol carbonate/methanol) and one quaternary system (glycerol – dimethyl carbonate – glycerol carbonate – methanol) involved in the glycerol transesterification were measured at reaction relevant temperatures (333.2, 353.2, 373.2, and 393.2 K) and 1.5 MPa. The equilibrium data were correlated using the NRTL model to calculate activity coefficients, with temperature-dependent interaction parameters, which were estimated through data regression and validated by checking the consistency of the Gibbs free energy. The NRTL model with the regressed parameters could reproduce the phase equilibrium trends of all the studied systems.
研究领域:
化学工程
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热力学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2024
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IF 2
Mai Han,Yujie Zhen,Fangyu Zhang,Anle Zhang,Jiajun Wei,Wei Wang,Zhiwei Zhang,Wenxue Lu,Tao Li,Qingsong Li
The development and research of biomass fuels have been paid more and more attention. The production of methacrylic acid is accompanied by a large amount of water and environmental pollution. Therefore, the separation of methacrylic acid from aqueous solution is of great significance for industrial production and environmental protection. The liquid–liquid equilibrium (LLE) for ternary systems of water + methacrylic acid + alcohol solvents at 303.2 K and 101.3 kPa was investigated. Thermodynamic models (NRTL and UNIQUAC) were used to correlate and regress the experimental data. The root-mean-square deviation (RMSD %) was used to evaluate the deviation between the experimental value and the calculated value, which were 1 and 1, respectively, indicating that the extractants selected in the experiment could well separate methacrylic acid from the aqueous solution, and 1-octanol exhibits better extraction performance. The correlation of LLE data is proven by MATLAB. In addition, the binary interactive parameters of the model regression are verified by MATLAB.
研究领域:
化学工程
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环境科学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2021
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IF 3.178
Qiaoyan Shang,Jifa Xiao,Xiaojuan Liu,Yujie Ling,Wenge Liu,Guanwei Cui,Xifeng Shi,Shuqian Xia,Bo Tang
Biomass pyrolysis oil is a renewable resource and some of compounds (such as ketones, phenols and furans) in biomass pyrolysis oil are very useful compounds that can be used as raw materials for production of fine chemicals. Vapor-liquid equilibrium (VLE) data are critical and fundamental for designing distillation separation process. The VLE experiment and calculation of ketone-related binary systems (2-butanone + cyclopentanone, 2,3-butanedione + cyclopentanone) at atmospheric pressure are studied in this work. Binary interaction parameters of activity coefficient models (NRTL, Wilson and UNIQUAC) are obtained by correlating VLE experimental data. The new group CH 2 COCH 2 is defined and the new group interaction parameters are presented and used to predict VLE data by UNIFAC-DMD model. The distillation separation process of ketones is designed and simulated based on VLE results. This work will provide theoretical basis and technical guidance for industrial separation process of biomass pyrolysis oil.
研究领域:
化学工程
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可再生能源
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2018
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IF 2.631
Jiahao Pan,Xiangjun Li,Wujie Zhang,Wei Cui,Zhihong Zhou,Dianhua Liu
Isobaric vapour-liquid equilibrium (VLE) data for the binary systems of ethyl iodide with ethanol, propionic acid and ethyl propionate at 101.3 kPa were measured in an Ellis equilibrium still, and the thermodynamic consistency of the experimental data was checked by the Herington area method and Van Ness method. The non-random two-liquid (NRTL), universal quasichemical (UNIQUAC), and Wilson models were applied to correlate the measured VLE data. All three models represent the experimental values quite well. The system (ethyl iodide + ethanol) presents a minimum azeotropic boiling point at 101.3 kPa, in which the azeotropic temperature and composition are 336.08 K and 63.445 mol% (ethyl iodide). The azeotropic behavior was not found in the other two systems.
研究领域:
化学工程
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热力学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2019
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IF 2.298
Kui Wu,Ya Jun Li
The solubility and solution thermodynamics of azacyclotridecan-2-one in different solvents are indispensable for the purification and performance improvement of crystalline products in industry. In this paper, the solid–liquid equilibrium of azacyclotridecan-2-one in 15 pure solvents (methanol, ethanol, n-propanol, isopropanol, n-butanol, isobutanol, n-pentanol, ethyl acetate, acetone, toluene, acetonitrile, dichloromethane, 1,2-dichlorobenzene, cyclohexanone, and tetrahydrofuran) from 273.15 to 323.15 K at atmospheric pressure was measured. The mole fraction solubility increased with the increase in temperature in all solvents studied. The modified Apelblat equation, Van’t Hoff equation, Buchowski–Ksiazczak λh equation, and nonrandom two-liquid (NRTL) activity coefficient model were used to correlate the experimental data. Consequently, some association parameters were obtained. As a result, the NRTL model provided the best fitting. The solubility data provide the basic data for the design and optimization of the azacyclotridecan-2-one crystallization process.
研究领域:
化学工程
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物理化学
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2020
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IF 2.888
Chunhao Guo,Yang Tang,Jinru Wan,Yue Zuo,Yong Wang,Yichang Wang,Xunqiu Wang
The isobaric vapour–liquid equilibrium (VLE) data for the binary system of cyclohexanol + cyclohexylbenzene were determined at (5, 10, 15, 20 and 25) kPa with a dynamic recirculating apparatus and the temperature ranged from 358.10 K to 456.43 K, and the thermodynamic consistency of the experimental data was checked by the Herington area method and Van Ness method. Afterwards, the experimental data was correlated with NRTL, Wilson and UNIQUAC model, and the corresponding interaction of thermodynamic models of the binary system parameters were obtained through the Aspen software. The results indicated that all three models represent the experimental values quite well, while the NRTL model provided a slightly better result than Wilson model and UNIQUAC model. The maximum root mean square deviation of the temperature and vapour phase mole fraction for the NRTL model was less than 0.4 K and 0.004, respectively.
研究领域:
化学工程
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热力学
✓ 已验证
产品关联
DOI
高影响因子
FLUID PHASE EQUILIBRIA
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2013
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IF 2.379
Hong Li,Mingen Han,Xin Gao,Xingang Li
Isobaric vapor–liquid equilibrium (VLE) data of the mixture of cinnamaldehyde and benzaldehyde at 10, 20, and 30 kPa were measured with a circulation VLE type still, whose reliability was verified with the system of benzene and toluene. Thermodynamic consistency of the experimental data was checked both with the Herington consistency test and point consistency test of Van Ness test, which ensure the reliability of the experimental data. The experimental VLE data were regressed with Wilson models, nonrandom two-liquid (NRTL) activity coefficient model and were compared with a group contribution model (UNIFAC). The results showed that the calculated values of the vapor-phase mole fraction and boiling temperature by the NRTL, Wilson, UNIFAC models agreed well with the experimental data.
研究领域:
化学工程
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热力学
✓ 已验证
产品关联
DOI
高影响因子
FLUID PHASE EQUILIBRIA
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2016
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IF 1.846
Gan bing Yao,Zhan xiang Xia,Zhi hui Li,Chao Shao
The solid–liquid equilibrium (SLE) for ternary system of caprolactam + cyclohexanone oxime + methyl tert-butyl ether were determined at three temperatures of (278.15, 293.15 and 308.15) K under pressure of 101.2 kPa. Three isothermal phase diagrams of the system were constructed based on the measured mutual solubility data. There were two pure solids formed in the ternary phase diagram , including pure caprolactam and pure cyclohexanone oxime, which were identified by the method of Schreinemakers' wet residue. At each temperature, the phase diagram contained three crystallization regions (which corresponded to caprolactam, cyclohexanone oxime, and a mixture of caprolactam and cyclohexanone oxime), two crystallization curves, and one co-saturated point. The crystallization field of caprolactam was larger than that of cyclohexanone oxime. The NRTL model was employed to correlate and calculate the ternary phase diagram. The calculated ternary phase diagram with the NRTL model agreed well with the experimental ones. The solid–liquid phase equilibrium and phase diagram for the ternary system of caprolactam + cyclohexanone oxime + methyl tert-butyl ether could provide basis for the purification process of caprolactam.
研究领域:
化学工程
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材料科学
✓ 已验证
产品关联
DOI
高影响因子
THERMOCHIMICA ACTA
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2022
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IF 3.378
Yang Shi,Guangya Yu,Xunqiu Wang
In recent years, dimethylphenol has played an important role in industrial production. The demand and application of dimethylphenol will increase greatly with the continuous advancement of the internationalization process. Solid-liquid equilibrium (SLE) is fundamental for the separation process design, the SLE data of dimethylphenol plays an important role in designing the melting and crystallization separation process. The SLE data of mixtures of 2,6-dimethylphenol (2,6-DMP), 3,5-dimethylphenol (3,5-DMP) and 2,5-dimethylphenol (2,5-DMP) were determined by differential scanning calorimetry (DSC). The crystallographic analysis of eutectic mixtures was analyzed by FTIR. The experimental results show that all the systems studied in this paper exhibit eutectic behavior. SLE data was correlated with Wilson and NRTL models and a satisfactory correlation was obtained. The study provided reliable and accurate data for separating the mixtures of 2,6-dimethylphenol, 3,5-dimethylphenol and 2,5-dimethylphenol. These SLE data are of great significance for the process development and process optimization of dimethylphenol.
研究领域:
化学工程
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热力学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2020
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IF 5.065
Bing Jia,Xiaobo Jiang,Xiubin Chen,Shihua Dong
Liquid-liquid equilibrium (LLE) data for water + epichlorohydrin + {chloroform or isopropyl ether or methyl tert-butyl ether or isopropyl acetate or ethylacetate or 2-ethyl-1-hexanol} systems at 308.2 K under 101.3 kPa were determined. The distribution coefficient and the separation factor were used to judge the extraction efficiency of different solvents on epichlorohydrin removal from water. The Othmer-Tobias, Hand, and Bachman equations were applied to check the reliability of the experimental LLE data. Furthermore, the experimental LLE data were successfully correlated with the NRTL and UNIQUAC models with all the RMSD values were less than 0.57%.
研究领域:
化学工程
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物理化学
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2021
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IF 3.178
Hongyue Guo,Tianyi Cao,Yicong Zhao,Haigang Liu,Jun Li,Qingsong Li
To separate cyclohexanone and water in the azeotropic system using liquid–liquid extraction, the liquid–liquid equilibrium (LLE) data of water + cyclohexanone + solvents (n-propyl acetate, methyl acetate) were obtained at 298.2, 303.2, and 313.2 K under 101.3 kPa. The extractant ability of the extractant was evaluated by distribution coefficient (D) and selectivity factor (S). The NRTL and UNIQUAC were used to correlate the experimental data with relative root mean square deviation (RMSD) are all less than 0.77%. It shows that the two models are suitable for the system. Finally, a graphical user interface (GUI) was used to verify that the regression parameters have a good consistency.
研究领域:
化学工程
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热力学
✓ 已验证
DOI
高影响因子
危险品化学品经营许可证（带存储）