JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2017
·
IF 2.323
Tiantian Ye,Haibin Qu,Xingchu Gong
The liquid–liquid equilibrium (LLE) data of ternary systems of water + d-fructose + 1-butanol, water + d-glucose + 1-butanol, and water + d-galactose + 1-butanol were determined at three temperatures (288.2, 303.2, and 318.2 K) and atmospheric condition. The distribution coefficients of the monosaccharides were lower than 0.05. For all the three saccharides, their content in the organic-rich phase increased as their content in the aqueous phase increased. The experimental tie-line data were fitted using the Othmer–Tobias equation. The saccharide universal quasichemical functional-group activity coefficient (S-UNIFAC) model was used to predict the LLE data with all the average absolute deviations (AAD) values higher than 0.013. The modified universal quasichemical model was then used to correlate the LLE data. The correlation results agreed better with experimental data than the prediction results obtained with S-UNIFAC. In the production of traditional Chinese medicines, 1-butanol is a promising extractant used to separate active compounds and saccharides in aqueous herbal extracts.
研究领域:
化学工程
·
生物化学
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产品关联
DOI
高影响因子
FLUID PHASE EQUILIBRIA
·
2017
·
IF 2.473
Jun Wang,Jie Ou,Xueni Sun,Chunxiang Huang,Jiarui Sun,Hui Shao,Yixin Leng
Isobaric vapour–liquid equilibrium (VLE) data for binary systems containing o-cresol (OC) + m-cresol (MC), OC + 2, 6-dimethylphenol (DMP), and MC + DMP at 20.0 kPa were measured by using a modified Othmer still. Its reliability was confirmed by measuring the saturated vapour pressure data for the components of MC and DMP. Herington area test was used to confirm the thermodynamic consistency for these binary systems, and the results showed good thermodynamic consistency. The binary VLE experimental data were correlated and predicted by Wilson, NRTL, and UNIFAC models. The results correlated by Wilson and NRTL models agree well with the experimental values. The results predicted by UNIFAC are in accordance with experimental data with rational deviations for systems OC + MC and OC + DMP but show relatively large deviations between the predicted values and experimental data for MC + DMP system. By defining the group =COH in DMP and MC as two different groups, the experimental data were correlated, and new groups with binary interaction parameters were obtained. The results calculated by UNIFAC with new defining groups are in accordance with the experimental data.
研究领域:
化学工程
·
热力学
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产品关联
DOI
高影响因子
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
·
2025
·
IF 3.9
Fengqin Li,Jingjie Zhou,Yuqi Liu,Jinyuan Sun,Ke Zhang,Huibin Liang,Chunyu Wang,Tao Geng,Riccardo Tesser,Vincenzo Russo,Martino Serio
The reaction of butylene oxide with fatty alcohols produces interesting products for the surfactant industry; however, no detailed study on the kinetics of this reaction can be found in the literature. In this paper, the kinetics of butoxylation of dodecanol catalyzed by KOH was deeply investigated. An orthogonal design approach was used to determine the optimum reaction conditions, which were analyzed in conjunction with the residues of fatty alcohols and epoxidized butanes by using a combined metric analysis. On this basis, BO solubility was measured and finally compared with the UNIFAC model, and it was found that the kinetics of epoxidized butane was modeled in the same way as the ethoxylation and propoxylation of primary fatty alcohols. It is concluded that the alkoxylation reaction rate decreases mainly with the increase in the steric hindrance of the employed epoxide. Finally, the models and data in this paper can be used for industrial reactor design and production optimization.
研究领域:
化学工程
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表面活性剂工业
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产品关联
DOI
高影响因子
Russian Journal of Physical Chemistry A
·
2018
·Vol. 92
·期 11
·2118-2123
·
IF 0.549
Xu Zhigang,Junqiang Wang,Wei Zhao,Xiaoliang Li
Abstract New isobaric vapor-liquid equilibrium data for the binary mixtures of methylcyclopentane + 2‑methylthiophene, cyclohexane + 2-methylthiophene, methylcyclohexane + 2-methylthiophene and ethylcyclohexane + 2-methylthiophene systems were determined by a modified Rose-Williams equilibrium still under the pressure of 90.00 kPa. All the vapor-liquid equilibrium data measurements passed the thermodynamic consistent test by using the Herington method and the Van Ness test, respectively. No azeotropic behavior was observed in the tested four binary systems. Meanwhile, the experimental data were correlated by the Wilson activity coefficient model and also compared with the original UNIFAC and UNIFAC Dortmund predictive models. All results demonstrated that the original UNIFAC model gave better predictions than the UNIFAC Dortmund model.
研究领域:
化学工程
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热力学
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2022
·
IF 3.269
Wenyang Fan,Yuanyuan Han,Houchun Yan,Dongmei Xu,Huiwen Huang,Yinglong Wang
To recover isopropanol from its aqueous solution, alkanols (1-pentanol, 1-hexanol and 1-heptanol) were selected as the solvents to separate water and isopropanol. Liquid-liquid equilibrium data for water + isopropanol + 1-pentanol/1-hexanol/1-heptanol ternary systems were measured at 298.15 K under 101.3 kPa. The mass conservation of the experimental data was checked, and the reliability of the tie-lie data were evaluated by the Bachman, Hand and Othmer-Tobias equations. The extraction performance of the three solvents was assessed through the separation factor and partition coefficient, and compared with those for other reported solvents {esters, ketones, ethers, alkanes (or alkenes), ionic liquids and deep eutectic solvents}, indicating that 1-heptanol has better extraction performance for isopropanol compared with other two solvents. The NRTL and UNIQUAC models were used to correlate the data to obtain regression parameters. The mixed surface analysis based on Gibbs energy topology verified that the binary interaction parameters are consistent with the measured data. Furthermore, the LLE binodal curve for the researched ternary systems were predicted through the UNIFAC and COSMO-UNIFAC models.
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
ENERGY & FUELS
·
2021
·
IF 3.605
Yuhao Zhang,Feng Chen,Liang Zhao,Jinsen Gao,Chunming Xu,Qingfei Meng,Xiangqi Liu
The extractive distillation process is gradually being used for the desulfurization of fluid catalytic cracking (FCC) naphtha because of its excellent octane number protection performance during desulfurization. The key to this process is the separation of sulfides. However, the composition of FCC naphtha is complicated and easily changes, which seriously affect the separation performance. The operating conditions need to be adjusted frequently with the change in the different properties of feedstocks, which cost time, manpower, and investment. In this study, we introduce a simulation method using the universal quasi-chemical functional group activity coefficient (UNIFAC) model to predict the process of desulfurization. In the simulation, the group binary parameters for the UNIFAC model seriously affect the reliability of the method. Therefore, the lacking parameters of the solvent and sulfides were first regressively calculated by the experimental results of the binary vapor–liquid equilibrium (VLE). All the values of (D–J) by the Herington integral method were under 10, which means that the parameters obtained in this work were well correlated to those of the VLE experiments. Based on this, the prediction simulation method was established and the maximum error of the compositions of the products between simulation and real-oil experiment was only 0.5 wt %. According to the simulation, 98% of sulfides could be extracted under the optimal conditions (113 °C at the extraction column, 178 °C at the solvent recycle column, etc.). The rule of the extraction of sulfides was thiophene sulfur > mercaptan sulfur > thioether sulfur, which is consistent with the VLE study results. The sulfur content of the raffinate oil was decreased to 9.3 mg/kg. It well met the latest gasoline standard and is appropriate for the prediction of the desulfurization of FCC naphtha by the extractive distillation process.
研究领域:
化学工程
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石油炼制工程
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产品关联
DOI
高影响因子
FLUID PHASE EQUILIBRIA
·
2013
·
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
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2016
·
IF 1.835
Ye Li,Lei Zhong,Weisong Li,Long Zhang,Xubin Zhang,Chunjian Xu,Wangfeng Cai
The isobaric vapor–liquid equilibrium (VLE) data for nine binary systems of cracking C5 fraction including n-pentane + cyclopentane, n-pentane + cyclopentene, isopentane + 2-methyl-2-butene, isopentane + cyclopentene, cyclopentane + 2-methyl-2-butene, cyclopentane + cyclopentene, cyclopentane + isoprene, isoprene + 2-methyl-2-butene, isoprene + cyclopentene at 250 kPa have been measured using a VLE recirculating still. All of the experimental data were checked with the Herington thermodynamic consistency test, which showed thermodynamic consistency. The experimental VLE data were correlated with the Wilson, nonrandom two-liquid (NRTL) and universal quasichemical (UNIQUAC) activity coefficient models. The results show that the calculated values of the vapor-phase mole fraction and boiling temperature by the Wilson, NRTL, and UNIQUAC models agree well with the experimental data. The ideal liquid model was also used to compare with experimental data, which showed a few small differences which indicated the small deviations of these systems from the ideal liquid. The universal quasichemical functional group activity coefficients (UNIFAC) model was also used to predict the VLE data for these systems, which agree well with the experimental data, except cyclopentane + isoprene system which shows a little bigger deviation.
研究领域:
化学工程
·
热力学
✓ 已验证
产品关联
DOI
高影响因子
ENERGY
·
2022
·
IF 8.857
Feng Chen,Yuhao Zhang,Liang Zhao,Jinsen Gao,Pengfei Hao,Qingfei Meng,Chunming Xu
Simulations can effectively and accurately determine optimal process conditions without extensive experiments in the desulfurization of fluid catalytic cracking (FCC) naphtha by extractive distillation . The UNIFAC-original model in Aspen Plus v8.8 is suitable for simulating the process with several components. However, the lack of group binary interaction parameters between the solvent and sulfides in FCC naphtha reduced the accuracy of the UNIFAC-original model in Aspen Plus v8.8. Consequently, the required group binary interaction parameters were calculated using binary vapor–liquid equilibrium (VLE) for improved accuracy. The obtained VLE data were thermodynamically consistent. The empty group binary interaction parameters were calculated using the VLE data. An accurate simulation method was obtained for the desulfurization of FCC naphtha using these parameters, and the absolute deviation between the simulated and experimental results was 0.4 wt%. Subsequently, sensitivity analysis was performed to obtain the optimal process conditions. The experimental results correlated well with the simulation results, thereby proving that the parameters were regulated and that the simulation demonstrated high accuracy. Moreover, the sulfur content in the raffinate could be decreased to 4.37 mg/kg. Thus, refineries can rapidly establish their optimal process conditions through simulation.
研究领域:
化学工程
·
石油炼制
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产品关联
DOI
高影响因子
ENERGY & FUELS
·
2017
·
IF 3.091
Shoutao Ma,Qiang Yu,Yafei Hou,Jinfang Li,Yuan Li,Zhanhua Ma,Lanyi Sun
Coal tar is a byproduct of low temperature coal carbonization. The separation of the compounds has great significance since its main component is the mixture of phenols and hydrocarbons. In this paper, the separation of specific phenolic compounds from model coal tar (phenols + hexane) was studied. The solvent was screened by empirical analysis, the universal quasichemical functional group activity coefficient (UNIFAC), and conductor-like screening model COSMO-SAC (segment activity coefficient). COSMO-SAC was used to calculate the capacity, selectivity, and performance index of solvents. Finally, the monoethanolamine (MEA) was selected as the solvent to extract the phenols. The liquid–liquid equilibrium for the ternary mixture of phenols + hexane + MEA was measured at 303.15 K and 323.15 K under atmospheric pressure, and the results showed that MEA provided a high distribution coefficient, efficiency, and selectivity for phenols. Meanwhile, the extraction process of phenols was simulated based on the nonrandom two-liquid (NRTL) model, for which binary interaction parameters were obtained through calculations of phase equilibrium. The results showed that the purity of phenols can achieve more than 99.5 wt % using MEA as a solvent.
研究领域:
化学工程
·
分离科学
·
热力学
·
燃料化学
·
环境化工
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2024
·
IF 2
Zhiyuan Wang,Xueyang Wei,Baohui Qi,Xingjian Chen,Jingjing Pi,Ye Yang,Jiahui Zhang,Ningning Wang,Siqi Jiang,Qizhong Huang,Na Gao,Yufeng Hu,Zhichang Liu,Xin Guo
1,3,5-trioxane (TOX), formaldehyde (FA), and water can form an azeotropic system at atmospheric pressure, which causes the TOX produced by reactive distillation to consume a lot of energy to obtain a high-purity TOX product through the subsequent separation and purification process. Therefore, four inorganic salts (MgSO4, MgCl2, CaCl2, and the mixture of MgCl2 and CaCl2) were selected as extractive distillation agents to investigate the effects of inorganic salts on the azeotropic system of TOX + FA + water. Isobaric vapor–liquid equilibrium data were obtained by the experiments on TOX + FA + water and TOX + FA + water + salt at atmospheric pressure. The experimental results show that the addition of inorganic salts can effectively change the azeotropic composition, so that the mass fraction of TOX in the azeotropic system increases from 70.22% to a maximum of 80.66%, which can significantly reduce the energy consumption required for subsequent the separation and purification process. Finally, the data were fitted and correlated with the extended UNIFAC model. The correlation was very consistent with the experimental results, indicating that the extended UNIFAC model has good applicability to the system.
研究领域:
化学工程
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热力学
·
分离科学
✓ 已验证
产品关联
DOI
高影响因子
Russian Journal of Physical Chemistry A
·
2025
·Vol. 98
·期 13
·3009-3016
·
IF 0.8
Zhe Wang,Li Junzhi,Zhao Wei,Li Xiao Liang
The isobaric vapor-liquid equilibrium data for the four systems consisting of 1-octene + 2-methyl-thiophene, cyclohexene + 2-methylthiophene, 2,3-dimethyl-1-butene + 2-methylthiophene, and 2,3-dimethyl-2-butene + 2-methylthiophene were determined by using a modified Rose-Williams equilibrium still at 90.00 kPa. All the vapor-liquid equilibrium data measurements passed the thermodynamic consistent test by employing the Herington method. The azeotropic behavior was observed in the 1-octene + 2-methyl-thiophene system. Additionally, the experimental data were correlated by the Wilson model, and they were also compared with the original UNIFAC and UNIFAC Dortmund predictive models. All the results indicated that the measured data were in good agreement with the calculated values obtained from the Wilson. Meanwhile, the UNIFAC Dortmund model can provide better prediction result than the original UNIFAC model.
研究领域:
化学工程
·
热力学
✓ 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）