JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2024
·
IF 2
Lingyun Wang,Hui Zhao,Lijun Han,Yaofeng Wang,Jiayu Xin
The vapor pressures of pure 2-methylpentanedioic acid dimethyl ester (2-MADE) and dimethyl adipate (DMA) at corresponding temperatures were measured by a rose-type vapor–liquid equilibrium still and compared with those in the literature. The isobaric vapor–liquid phase equilibrium (VLE) of binary mixtures of 2-MADE and DMA at 101.3, 50.0, 30.0, and 10.0 kPa were measured in the same still. It is verified by the Fredenslund test and the Van Ness test that all data are consistent with thermodynamics. NRTL, UNIQUAC, and Wilson models were used to regress the experimental data, and the deviation between the experimental data and the model was small. These models are suitable for the binary mixed system.
研究领域:
化学工程
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热力学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2013
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IF 2.004
Shuhan Chen,Zongbi Bao,Zhengzhang Lü,Yiwen Yang,Weiguo Xu,Zhongmin Chen,Qilong Ren,Baogen Su,Huabin Xing
Vapor–liquid equilibrium (VLE) data for binary mixture of sulfuryl chloride and 1,1,1-trifluorotrichloroethane at atmospheric pressure were measured with a double-phase circulation still. The experimental VLE data were correlated well with the Wilson, the nonrandom two-liquid (NRTL), and the universal quasichemical activity coefficient (UNIQUAC) models, respectively. From the correlation results, it is revealed that there is no azeotrope presented in the binary system. All of the experimental VLE data passed the thermodynamic consistency tests performed by the Herington and the Van Ness methods.
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 SOLUTION CHEMISTRY
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2023
·Vol. 52
·期 8
·921-939
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IF 1.2
Guo Qiang,Lin Jinyuan,Yang Pengju,Jiang Yong,Zhang Binchuan,Zhu Longxin,Wang Xunqiu
Isobaric vapor–liquid equilibrium (VLE) data for 2-methylpyridine + 2-vinylpyridine binary systems have been measured using a dynamic circulation device with the pressure points 1.9 kPa, 4.0 kPa, and 5.3 kPa at temperature in the range from 302.8 to 348.5 K. The VLE data passed the thermodynamic consistency test by using L–W method, R–K method and Fredenslund method. The NRTL, Wilson and UNIQUAC models were used to fit the data and binary interaction parameters were obtained for the three models. For these models, the results showed that the calculated values of the model were in good agreement with the experimental values and could, thereby, be used for the design and optimization of distillation.
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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2022
·
IF 3.119
Hao Li,Fengyi Zhang,Qianlong Zhang,Hongjuan Li,Zhiying Wang,Chunli Li,Jing Fang
For some strongly non-ideal solution systems, there are often errors in predicting the phase equilibrium relationship of a multi-component system using the interaction parameters obtained by the regression of the phase equilibrium data of the binary system. The interaction parameters between the components obtained by directly determining the phase equilibrium of the multivariate system will bring the calculated values closer to the experimental values. Liquid–liquid equilibrium (LLE) data were determined for the system of n-butanol + n-pentanol + n-hexanol + water at 313.15, 323.15, and 333.15K under atmospheric pressure. LLE compositions were determined by gas chromatography. LLE data were correlated by the UNIQUAC model and the non-random two-liquid (NRTL) model. Both models were appropriate for describing the LLE of this quaternary equilibrium system. They provided accurate thermodynamic parameters for the phase equilibrium of C4–6 mixed alcohols in Fischer–Tropsch synthesis water.
研究领域:
化学工程
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热力学
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相平衡建模
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2023
·
IF 2.6
Jiajun Wei,Lingxiao Yi,Wang Yuxin,Erkang Li,Zhen Yujie,Fangyu Zhang,Xinlei Niu,Jinshan Wang,Deming Zhao,Yingmin Yu
Liquid–liquid equilibrium (LLE) measurements were conducted at a temperature of 298.2 K and a pressure of 101.3 kPa for the ternary system consisting of 1,3-propanediol, 2-propyl-1-heptanol, and various extractants (n-hexane, vinyl acetate, ethyl benzene, and water). By calculating the distribution constant (D) and selectivity (S) in each system, the ability of four extractants to separate the mixture of 1,3-propanediol and 2-propyl-1-heptanol was compared. Furthermore, the LLE data underwent regression using thermodynamic models NRTL and UNIQUAC. The degree of deviation between the experimental data and regression data was assessed using the root mean square deviation (RMSD) and the average absolute deviation (AAD). The RMSD values for the NRTL and UNIQUAC models were below 0.74 and 0.76%, respectively, with corresponding AAD values below 0.39 and 0.60%. These results indicate a robust concurrence between the experimental data and the outcomes of the regression analysis. Finally, the GUI-MATLAB tool was employed to validate the coherence of the experimental data with the regression parameters. σ-Profiles are used to discuss the interactions of substances in this work. The results showed that the D and S of all four systems were greater than 1, indicating that all four extractants were effective in separating 1,3-propanediol and 2-propyl-1-heptanol. The order of their extraction capacity was water ≥ hexane ≥ ethyl benzene ≥ vinyl acetate.
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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2018
·
IF 4.513
Huanxin Li,Xiaoqiang Gao,Yonghui Dou,Li Xu,Guoji Liu
The ternary systems of {(1-butanol or 1-pentanol) + (−)-trans-Cyclohexane-1,2-diamine + water} at (298.2–318.2) K under 100.02 kPa in terms of liquid-liquid equilibrium were investigated. The solubility data of each system were obtained by using cloud point method. For evaluation of extraction ability of the solvents used in this work, the distribution coefficients and separation factors were calculated and 1-pentanol was demonstrated to be very suitable. Besides, Othmer-Tobias and Hand correlation equations were applied to check the consistency of the tie-line data. Furthermore, NRTL and UNIQUAC models were used to correlate the experimental data with all the RMSD values less than 2.57%.
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
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2022
·
IF 3.269
Pengshuai Zhang,Ruping Ge,Chunxia Jin,Jixiu Deng,Feiyang Dai,Yameng Wan,Beibei Zhang,Shuwei Yu,Xing Li,En Zhang,Lan Zhang,Lu Zhang
The mole fraction solubility of 1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethenone (1-HPE) in twelve mono-solvent systems namely “2-methoxyethanol (2-ME), methanol (MeOH), ethanol (EtOH), butan-1-ol ( n -BuOH), 2-propoxyethanol (2-PE), propan-2-ol ( i -PrOH), 2-methylpropan-1-ol ( i -BuOH), Acetonitrile (MeCN), ethane-1,2-diol (EG), 2-ethoxyethanol (2-EE), propan-1-ol ( n -PrOH), 2-butoxyethanol (2-BE)” were determined from 283.15 K to 323.15 K under 0.1 MPa. The experimental solubility order follows: 2-ME > 2-EE > 2-PE > 2-BE > MeOH > EtOH > n -PrOH > i -PrOH ≈ n -BuOH > i -BuOH ≈ MeCN > EG. The UNIQUAC model, modified Apelblat model, NRTL model, Wilson model, Jouyban model and NRTL-SAC model equation were used to correlate of 1-HPE solubility, and the average 10 4 RMSD of them was 0.89, 1.21, 0.94, 4.72, 0.60 and 1.25, respectively. Furthermore, Hansen solubility parameters analysis (HSP) was used to evaluate the miscibility of 1-HPE in the selected solvents. Hirshfeld surface (HS) analysis was performed to discuss the electrostatic features and the patterns of intermolecular interactions of 1-HPE. Thermodynamic properties (Δ mix G , Δ mix S , Δ mix H , Δ dis G , Δ dis S , Δ dis H ) were calculated by the UNIQUAC model. The calculated results indicated that the dissolution and mixing process of 1-HPE in the mono-solvents selected in this work was spontaneous and entropy increment.
研究领域:
化学工程
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物理化学
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DOI
高影响因子
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
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热力学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2019
·
IF 2.29
Honglin Chen,Lei Zhang,Yulan Huang,Jingjing Lu,Zhijian Zhao,Xunqiu Wang
The isobaric vapor–liquid equilibrium (VLE) data for three binary systems of dimethyl succinate (DMS) + dimethyl glutarate (DMG), dimethyl succinate + dimethyl adipate (DMA) and dimethyl glutarate + dimethyl adipate were determined at 2, 5.2 and 8.3 kPa with a dynamic recirculating apparatus and the temperature ranged from 363.39 to 422.4 K. All the experimental data were verified to be thermodynamically consistent according to the Herington method and point to point method of Van Ness test. Afterwards, the VLE data were correlated with Nonrandom two-liquid (NRTL), Wilson and UNIQUAC activity coefficient models, and the interaction parameters of thermodynamic models of these three binary systems were obtained. The results indicated that the calculated values of these three models agreed well with the experimental data, while the NRTL model and UNIQUAC model provided a slightly better result than Wilson model. The calculated root mean square deviations of NRTL model for the temperature and vapor-phase mole fraction were less than 0.13 K, and 0.0023, 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
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2020
·
IF 2.888
Chunli Zhi,Yang Tang,Jinru Wan,Xingming Liu,Honglin Chen,Xunqiu Wang
Isobaric vapour-liquid equilibrium data of {dimethyl succinate (DMS) + dimethyl glutarate (DMG) + dimethyl adipate (DMA)} ternary system was measured at 2 kPa, 5 kPa and 8 kPa with a dynamic recirculating apparatus and the temperature ranged from 364.46 to 403.55 K. The experimental data was correlated with NRTL, Wilson and Uniquac models. The results showed that the maximum value of the root mean square deviation of the vapour phase mole fraction of the ternary system correlated by the three models is 0.0083, 0.0076 and 0.0084, respectively. The vapour-liquid equilibrium data of the ternary system was predicted by the interaction parameters of NRTL, Wilson and the Uniquac models in the literature. The results showed that the maximum value of the root mean square deviation of the vapour phase mole fraction of the ternary system predicted by the three models is 0.0547, 0.0471, and 0.0498, respectively. The deviation between the experimental value and the regression value or the predicted value was small, and both met the needs of design calculation of the engineering separation. The results obtained from the regression of experimental values are significantly better.
研究领域:
化学工程
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热力学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2025
·
IF 2.1
Mai Han,Zhenhai Bo,Mingjing Wu,Siying Tan,Meng Zheng
Amid growing interest in biomass-derived fuels, the environmental impact of methacrylic acid (MAA) industrial synthesis─particularly its wastewater generation─has necessitated efficient aqueous phase separation strategies for process optimization and ecological sustainability. This study systematically characterized the liquid–liquid equilibrium (LLE) of water-MAA-ester solvent ternary systems under standard conditions. Thermodynamic correlations using nonrandom two-liquid (NRTL) and UNiversal QUAsi Chemical (UNIQUAC) models (both yielding 1% root-mean-square deviation (RMSD%)) demonstrated exceptional predictive accuracy for MAA recovery, with butyl acetate exhibiting optimal separation performance. Rigorous statistical validation of LLE data and independent verification of binary interaction parameters ensured the reliability of model predictions.
研究领域:
化学工程
·
热力学
·
分离过程
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环境科学
·
工业化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2018
·
IF 2.196
Danxia Shen,Tao Chen,Peng Bai,Xianghai Guo
The isobaric vapor–liquid equilibrium (VLE) data for the binary systems 2-methoxyethanol + ethylbenzene, ethylbenzene + dimethyl sulfoxide (DMSO), and 2-methoxyethanol + DMSO and the ternary system 2-methoxyethanol + ethylbenzene + DMSO were measured with a Fischer VLE 602 apparatus at 100.00 kPa. The VLE data for all the binary and ternary systems were thermodynamically consistent and passed the Wisniak’s L–W test. The binary VLE data were correlated with the Wilson, nonrandom two-liquid, and universal quasichemical models with minor deviations. The ternary VLE data predicted from the corresponding binary interaction parameters agreed well with the experimental data. The azeotropic temperature and composition of the 2-methoxyethanol and ethylbenzene azeotropic mixture at 100.00 kPa were 391.05 K and 60.15 mol % 2-methoxyethanol, respectively. Additionally, the azeotrope disappeared after adding DMSO, which confirms that DMSO can serve as a prospective entrainer for separating 2-methoxyethanol from ethylbenzene in the extractive distillation process.
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
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