JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2018
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IF 2.196
Kai Fan,Feng Zhou,Changxu Chen,Ye Li,Weisong Li,Bo Xiao,Chunjian Xu
Isobaric vapor–liquid equilibria of tert-butanol + chlorobenzene and tert-butyl acetate + chlorobenzene binary systems and the tert-butanol + tert-butyl acetate + chlorobenzene ternary system at 101.33 kPa were measured using a circulation VLE still. The data of binary systems passed the thermodynamic consistency test of the Herington method and the Van Ness point test, and the experimental data of the ternary system also passed the Wisniak consistency test. These binary systems’ VLE data were fitted by the Wilson, nonrandom two-liquid (NRTL), and universal quasichemical (UNIQUAC) activity coefficient models with minor deviations. Furthermore, the obtained binary interaction parameters from the binary systems were used to predict the VLE behavior of the tert-butanol + tert-butyl acetate + chlorobenzene ternary system. The rmsd of vapor and the temperature between the experimental and predicted values for the ternary system were smaller than 0.0304 and 0.81K, respectively. The results indicated that the relative volatility between tert-butanol and tert-butyl acetate obviously increased when adding chlorobenzene as a solvent. Thus, chlorobenzene is a promising solvent for the separation of the tert-butanol and tert-butyl acetate mixture system by extractive distillation.
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 THERMODYNAMICS
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2020
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IF 2.888
Jie Wang,Yi Zhang,Ao Li,Jun Gao,Dongmei Xu,Lianzheng Zhang,Yinglong Wang
Extractive distillation with propyl propionate, butyl propionate and butyl butyrate as extractive solvents is adopted to separate the binary azeotrope isopropyl alcohol + isopropyl acetate. Through the relative volatility and x - y diagrams, the influence of the three entrainers on the vapour-liquid equilibrium (VLE) behaviour is also explored. The isobaric VLE data for the binary systems of isopropyl acetate + propyl propionate/ butyl propionate/butyl butyrate are determined at 101.3 kPa with a modified Rose type recirculating still, and the determined VLE data of the three systems containing isopropyl acetate are checked to be thermodynamically consistent according to the Herington and van Ness test. Finally, the NRTL, UNIQUAC and Wilson activity coefficient models are employed to correlate the measured data. After that, the corresponding binary interaction parameters for the investigated systems are obtained, which can provide a basis for the simulation and optimization of the extractive distillation process.
研究领域:
化学工程
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化工分离过程
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DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2019
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IF 2.29
Yi Zhang,Baotao Diao,Dongmei Xu,Haihua Jiang,Lianzheng Zhang,Jun Gao,Yinglong Wang
For separation of the mixture {isopropyl alcohol (IPA) + diisopropyl ether (DIPE) + n-propanol (NPA)} by extractive distillation, propylene glycol ethyl ether (PGEE) was used as an entrainer based on selectivity since isopropyl alcohol + diisopropyl ether can an azeotrope. To explore the interaction mechanism between the entrainer PGEE and the components in the mixture, the charge density surface (σ-profiles) and the interaction energies were calculated based on the COSMO-SAC model and Dmol 3 , which could provide theoretical insight into interactions at the molecular level. Then, the data of isobaric vapour-liquid equilibrium (VLE) for (IPA + PGEE), (DIPE + PGEE) and (NPA + PGEE) systems were measured at 101.3 kPa. The NRTL, UNIQUAC and Wilson equations were applied to correlate the measured VLE data, and the thermodynamic model parameters for the binary systems were obtained by fitting the VLE data, which is helpful for the simulation and optimization of the separation process.
研究领域:
化学工程
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分子模拟
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2023
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IF 2.6
Feihu Li,Mengyuan Li,Jin Guo,Xiwei Hu,Jiaming Zhu,Qunsheng Li,Hongkang Zhao
N-Propanol (NPA) and n-propyl acetate (NPAC) can form an azeotrope under normal pressure, so their separation cannot be carried out by conventional distillation. Therefore, 1-butyl-3-methylimidazole acetate ([BMIM][OAC]) and ethylene glycol (EG) were selected as entrainers for extractive distillation of the two substances. Isobaric vapor–liquid equilibrium data were obtained by experiments of NPA + NPAC, NPA + NPAC + [BMIM][OAC], and NPA + NPAC + EG at normal pressure; the experimental results showed that the separation effect of [BMIM][OAC] is significantly better than that of EG. Finally, the data were fitted and correlated with the NRTL model. The ARD (average relative deviation) of NPA + NPAC, NPA + NPAC + [BMIM][OAC], and NPA + NPAC + EG is less than 5%, indicating that the NRTL model has good applicability to the vapor–liquid system.
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 THERMODYNAMICS
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2020
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IF 2.888
Liuyi Yin,Yongbo Li,Yanlin He,Yongjuan Jiao,Ying Chang,Nizi Song
Modeling of vapor - liquid equilibrium for the aqueous solutions of formaldehyde and electrolyte is required for the extractive distillation of formaldehyde-containing multicomponent mixtures using salt as entrainers. Here a revised physicochemical model, which integrates the advantages of the physicochemical model for the vapor - liquid and the chemical equilibria in aqueous formaldehyde solution and the LIFAC model for the phase behavior in mixed-solvent electrolyte systems, has been proposed. The new vapor - liquid equilibrium data in (HCHO – H 2 O – salt) were systematically measured and utilized to determine newly-introduced model parameters. Comparisons of model calculated and experimental measured values proved that the model presented here provides a reliable method for correlating the vapor - liquid equilibria data in (HCHO – H 2 O – salt) system. Furthermore, the model established in this work was used to study salts effect on vapor - liquid equilibria. Both the model calculations and the VLE experiments uncover that Zn(NO 3 ) 2 is the most promising among all of the entrainers investigated.
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 CHEMICAL AND ENGINEERING DATA
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2016
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IF 1.835
Hui Ding,Yujie Gao,Jiaqi Li,Jinlong Qi,Hang Zhou,Shejiang Liu,Xu Han
The vapor–liquid equilibrium (VLE) data for the binary system isopropyl alcohol + dimethyl sulfoxide (DMSO), isopropyl acetate + DMSO, and ternary system isopropyl alcohol + isopropyl acetate + DMSO were measured with a VLE modified Othmer still at 101.3 kPa. The experimental data were proved to be thermodynamically consistent when the point-to-point consistency test of Van Ness test was applied. The binary experimental data were correlated with the nonrandom two-liquid (NRTL), Wilson, and universal quasichemical (UNIQUAC) activity coefficient models. Then, the ternary VLE data were predicted with the obtained binary interaction parameters. The results indicate that the values of equilibrium temperature and vapor mole fraction calculated by the NRTL, Wilson, and UNIQUAC models are in good agreement with the experimental data. When the mole ratio of the binary azeotrope to DMSO was 1:1.5, the binary azeotrope of isopropyl alcohol and isopropyl acetate was eliminated. Therefore, DMSO is a potential extractive agent to separate the azeotrope by extractive distillation.
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
CHEMICAL ENGINEERING RESEARCH & DESIGN
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2023
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IF 3.9
Gongran Ye,Mingxi Ye,Xilei Wu,Yuhao Yan,Hongsheng Ouyang,Xiaohong Han
Reclamation of mixed refrigerants can effectively reduce high global warming potential (GWP) fluorinated gases (F-gases) emissions. Two organic liquids (OLs), Dimethylformamide (DMF) and N, N-Dimethylacetamide (DMAC), were proposed to explore the possibility of separating high GWP and near-azeotropic mixture R410A (50 wt% R32 (difluoromethane) + 50 wt% R125 (pentafluoroethane)) by absorption. Solubilities of R125 in DMF and DMAC were measured from 283.15 to 333.15 K and well correlated with the five-parameter non-random two-liquid (NRTL) activity coefficient model. Ideal selectivity for R32 + R125 of DMAC were higher than that of DMF. Five ionic liquids (ILs) and DMAC on the Pareto front showed good overall performance (integration of capacity and selectivity) for separating R410A, and in the area below the Pareto front, the overall performances of the other solvents were not as good as those from the Pareto front. Subsequently, based on DMAC, 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF 6 ]), 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([EMIM][Tf 2 N]) and 1-ethyl-3-methylimidazolium thiocyanate ([EMIM][SCN]), the extractive distillation processes for R410A separation were simulated and evaluated in Aspen Plus. Results showed DMAC was a suitable choice of extractant nowadays due to the lower viscosity and consumption than ILs and the mature corresponding R410A separation process. ILs may be the mainstream extractant for R410A separation in the future, once the price of some ILs such as [BMIM][PF 6 ] can be reduced to $30/kg, the separation process using ILs as extractants will cost less than that of DMAC. Heat pump technology can be further applied for energy integration in the corresponding process of ILs with high ideal selectivity such as [EMIM][SCN]. Thermodynamic and economic analysis of OLs and ILs could provide the key information for the separation of commercial refrigerant R410A, which can also be used as a benchmark to screen more efficient extractants.
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
Chemical Engineering and Processing-Process Intensification
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2017
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IF 2.234
Shoutao Ma,Yafei Hou,Yinhai Sun,Jinfang Li,Yuan Li,Lanyi Sun
In this work, the separation of ethanol-water azeotrope which was choosing low transition temperature mixtures (LTTMs) as entrainers was investigated through process simulation and batch extractive distillation experiment. Based on the vapor-liquid equilibrium (VLE) curves of ethanol-water with LTTMs and the residual curves of LTTMs-ethanol-water, glycolic acid–choline chloride 3:1(GC3:1) was selected as the entrainer to simulate ethanol-water mixtures separation, and the sensitive analysis was performed in order to determine the main design variables. On this basis, the traditional process was further improved through the optimization of heat exchanger network, and the energy consumption was reduced by 46.24% and 37.00% compared with the ethylene glycol and 1-Ethyl3-methylimidazolium tetrafluoroborate ([EMIM][BF4]), respectively. In addition, GC3:1 was synthesized and used as solvent to separate the mixture of ethanol-water in the batch extractive distillation, which can obtain high-purity ethanol at the top of distillation column. Fourier Transform Infrared Spectrum (FT-IR) was used to analyze the recycled GC3:1, and it suggested that the chemical properties of GC3:1 were stable and GC3:1 could be reused depending on the infrared spectrum of used GC3:1. The advantage of GC3:1 as entrainer for the separation of ethanol-water azeotrope was proved through the combination of process simulation and experiment.
研究领域:
化学工程
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分离技术
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DOI
高影响因子
ENERGY
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2022
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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
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石油炼制
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产品关联
DOI
高影响因子
FUEL
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2017
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IF 4.601
Yichun Dong,Chengna Dai,Zhigang Lei
Methylal is used as an important synthetic fuel blended with diesel oil to reduce the particulate emissions of toxic gas pollutants without affecting the energy density. The mixed entrainers (dimethylformamide (DMF) + ionic liquid (IL)) are proposed to replace conventional DMF for the separation of methylal and methanol by extractive distillation. [EMIM] + [Ac] − might be the most promising entrainer screened by COSMO-RS model considering relative volatility and solvent capacity together. Vapor–liquid equilibrium (VLE) experiments demonstrated that the relative volatility of methylal to methanol is obviously improved after the addition of [EMIM] + [Ac] − into DMF. Moreover, the UNIFAC-Lei model was extended to the methylal-methanol-DMF-IL system, and the corresponding interaction parameters were obtained and input into the equilibrium (EQ) stage model established in this work. Based on the thermodynamic study, process simulation was developed. It was found that the overall heat duty of reboilers decreased 9.25% using the proposed mixed entrainers when compared to pure DMF. In addition, the COSMO-RS model and DFT calculation provide 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
CHINESE JOURNAL OF CHEMICAL ENGINEERING
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2021
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IF 3.171
Xiaomin Qiu,Yuanyuan Shen,Zhengkun Hou,Qi Wang,Zhaoyou Zhu,Yinglong Wang,Jingwei Yang,Jun Gao
Octane and p -xylene are common components in crude gasoline, so their separation process is very important in petroleum industry . The azeotrope and near azeotrope are often separated by extractive distillation in industry, which can realize the recovery and utilization of resources. In this work, the vapor–liquid equilibrium experiment was used to obtain the vapor–liquid equilibrium properties of the difficult separation system, and on this basis, the solvent extraction mechanism was studied. The mechanism of solvent separation plays a guiding role in selecting suitable solvents for industrial separation. The interaction energy, bond length and charge density distribution of p -xylene with solvent are calculated by quantum chemistry method. The quantum chemistry calculation results and experiment results showed that N -formylmorpholine is the best solvent among the alternative solvents in the work. This work provides an effective and complete solvent screening process from phase equilibrium experiments to quantum chemical calculation. An extractive distillation simulation process with N -formylmorpholine as solvent is designed to separate octane and p -xylene. In addition, the feasibility and effectiveness of the intensified vapor recompression assisted extraction distillation are also discussed. In the extractive distillation process , the vapor recompression-assisted extraction distillation process is globally optimal. Compared with basic process, the total annual cost can be reduced by 43.2%. This study provides theoretical guidance for extractive distillation separation technology and solvent selection.
研究领域:
化工分离技术
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石油工业
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化学工程
✓ 已验证
DOI
高影响因子
危险品化学品经营许可证（带存储）