JOURNAL OF MOLECULAR LIQUIDS
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2025
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IF 5.2
Yue Wang,Wenxiu Li,Tao Zhang
The separation of 2-methylfuran (2-MF) and methanol (MeOH) azeotropes presents a critical challenge in biofuel production due to the efficiency and sustainability limitations of conventional methods. In this study, three ionic liquids (ILs)—1-ethyl-3-methylimidazolium hydrogen sulfate ([EMIM][HSO 4 ]), 1-ethyl-3-methylimidazolium thiocyanate ([EMIM][SCN]), and 1-ethyl-3-methylimidazolium dicyanamide ([EMIM][DCA])—were selected as green extractants for 2-MF – MeOH azeotropic separation. Ternary liquid-liquid equilibrium (LLE) data for the system 2-MF (1) + MeOH (2) + IL (3) were experimentally determined at 303.15 K and 101.325 kPa. The order of both distribution coefficient and selectivity is [EMIM][HSO 4 ] > [EMIM][SCN] > [EMIM][DCA]. Then, the NRTL model was subsequently employed to regress the experimental data, and the accuracy of the NRTL binary parameters was verified through the “GMcal_TieLinesLL” tool. Further mechanistic investigation integrated theoretical approaches (ESP, IGMH, RDF, and MSD analysis) with experimental validation via FT-IR spectroscopy. This combined methodology conclusively elucidates the pivotal role of hydrogen bonding in the extraction and separation process.
研究领域:
化学工程
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分离技术
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物理化学
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绿色化学
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生物燃料
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2020
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IF 2.369
Xuemei Zhang,Xiaojie Yang,Jie Jian,Chungui Jian,Jie He,Hongwei Wang,Wangxin Kong,Guangjin Shangguan,Meifang Xia
Liquid–liquid equilibrium (LLE) data of the ternary system 2-methyl-2-butanol + water + o-xylene were determined at 303.2, 313.2, and 323.2 K under 101.3 kPa. The extraction capacity of o-xylene is expressed by selectivity, which is more than 118 and decreases with the increase of temperature. The quality of the experimental LLE data is verified by calculation of the overall mass balance and alignment between the conjugated phases and overall compositions. The experimental LLE data were regressed by the NRTL and UNIQUAC models, and the binary interaction parameters were obtained. And the root-mean-square deviations (RMSDs) are less than 1.02%.
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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2017
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IF 2.323
Xiaojun He,Ze Tan,Qinbo Wang,Yinchuan Pei
Mononitro-substituted products derived from the nitration of m-toluic acid are 3-methyl-4-nitrobenzoic acid, 3-methyl-2-nitrobenzoic acid, and 5-methyl-2-nitrobenzoic acid, which are all crucial intermediates of pesticides and medicines. The solubilities of 3-methyl-4-nitrobenzoic acid, 3-methyl-2-nitrobenzoic acid, and 5-methyl-2-nitrobenzoic acid in water, methanol, ethanol, n-propanol, formic acid, acetic acid, and propanoic acid were measured at different temperatures (297.65–351.75 K) and under atmospheric pressure. As expected, the same solute has different solubilities in different solvents, and the dissolved amounts of these three solutes are also diverse in the same solvent. Subsequently the experimental solubility data of three mononitro-substituted products of m-toluic acid nitration in several solvents were correlated with the modified Apelblat equation and the NRTL activity coefficient model, and the calculated values are in excellent agreement with known experimental data in the temperature range studied.
研究领域:
化学工程
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药物化学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2019
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IF 2.298
Xingchuan Yang,Huanxin Li,Chunmei Cao,Zongpeng Zou,Li Xu,Guoji Liu
Saturated vapor pressures of pure dimethyl adipate and isobaric vapor–liquid equilibrium (VLE) data for the binary system of dimethyl adipate + 1,6-hexanediol at 10, 20, and 99 kPa were determined by a modified Othmer still. All of the VLE data passed the thermodynamic consistency test by Wisniak and Van Ness methods. The experimental data were correlated with the NRTL, Wilson, and UNIQUAC models. The results showed that the UNIQUAC model is slightly better among the three models.
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 MOLECULAR LIQUIDS
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2022
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IF 6.633
Yameng Wan,Haixia He,Pengshuai Zhang,Fanfan Li,Xiaoqiang Gao,Yanxun Li
Solubility behavior as a significant molecular property should be known in the field of crystal form screening, dosage form along with separation and purification in the pharmaceutical industry. In this research work, solubility data of 2-chloronicotinamide (2-CNA) in ten pure solvents including methanol (MeOH), ethanol (EtOH), ethylene glycol (EG), 2-methoxyethanol (EGME), 2-ethoxyethanol (EGEE), methyl acetate (MeAc), water, 1,4-dioxane (Diox), N,N-dimethylformamide (DMF) and N,N-dimethylacetamide (DMAC) within the range of 278.15/288.15 K to 323.15 K was experimentally determined by laser monitoring method at 0.1 MPa. Solubility of 2-CNA presented a positive correlation with temperature, and increased with incremental temperature. The result was indicative of a common tendency: DMAC > DMF > EGME > EGEE > EG > MeOH > Diox > EtOH > MeAc > water. The solvation free energy, molecular electrostatic potential surface (MEPS) and Hirshfeld surface were used to study the intermolecular interactions. Moreover, six mathematical models namely “Margules, UNIQUAC, NRTL, Wilson, NRTL-SAC and Jouyban model” were utilized to correlate solubility data of 2-CNA in mono-solvents. UNIQUAC model could provide maximum regression accuracy in correlation with solubility data among six models in terms of average relative deviation (ARD) and root mean square deviation (RMSD). Finally, thermodynamic parameters obtained from UNIQUAC equation indicated that all dissolution and mixing process were always entropy-increasing, endothermic and spontaneous.
研究领域:
药学化学
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物理化学
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分子模拟
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热力学
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产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2021
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IF 6.165
Lei Yuan,Zidan Cao,Renren Sun,Haixia He,Yiming Ren,Huimin Niu,Tao Li,Baozeng Ren
A novel antiepileptic drug of topiramate (TPM) has remarkably boosted the human health to against epilepsy. Herein, the solubility of TPM was measured in fourteen mono-solvents through a method of laser monitoring at temperatures from 278.15 to 323.15 K in this work. Moreover, the electrostatic potential surfaces and quantum chemistry calculation at molecular level were applied to explain the solubility differences. The multiple factors such as the polarity of solvent, active sites interaction, the molecular size and free volume all affect the solubility of TPM. Not only the solubility data of TPM were obtained, but also the thermodynamic properties of TPM in various solvents were studied. The solid–liquid phase equilibrium solubility of TPM was regressed and corrected by five thermodynamic models including λ-h, NRTL, NRTL-SAC, UNIQUAC models and modified Apelblat equation, and the classical van't Hoff equation was employed to analyze the thermodynamic properties during the process of TPM dissolution. This research will provide basic data for the production of TPM in the pharmaceutical industry.
研究领域:
药物化学
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物理化学
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热力学
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分子模拟
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产品关联
DOI
高影响因子
CHINESE JOURNAL OF CHEMICAL ENGINEERING
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2011
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IF 0.901
Dongshun DENG,Rufa WANG,Lianzhong ZHANG,Yun GE,Jianbing JI
Vapor-liquid equilibrium (VLE) data were measured for ternary system water + ethanol + 1-butyl-3-methylimidazolium acetate ([bmim][OAc]), in a relatively wide range of ionic liquid (IL) mass fractions up to 0.8. Six sets of complete T - x - y data were obtained, in which the mole fraction of ethanol on IL-free basis was fixed separately at 0.1, 0.2, 0.4, 0.6, 0.8, and approximate 0.98. The non-random-two-liquid (NRTL) and electrolyte non-random-two-liquid (eNRTL) equations were used for correlation, showing similar deviations. The ternary VLE was also modeled with the correlation from two data sets, with the mole fractions of ethanol on IL-free basis being 0.1 and approximate 0.98. The VLE data were also reproduced satisfactorily. With the eNRTL model, the root-mean-square deviation for temperature is 0.79 K and that for vapor-phase mole fraction is 0.0094. The calculations are in good agreement with experimental data. The effect of the IL on the VLE behavior of the volatile components is also illustrated.
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
JOURNAL OF CHEMICAL THERMODYNAMICS
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2024
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IF 2.2
Fangfang Dai,Jiangting Cao,Na Liu,Meiyuan Peng,Chen Wang
In order to separate n-hexane/ethyl acetate (EA) produced in industrial production, the liquid–liquid extraction was used to separate the azeotropic system with sulfolane , 1,2-propanediol and dimethyl sulfoxide (DMSO) as extractants. The liquid–liquid equilibrium (LLE) data of the n-hexane + EA + sulfolane/1,2-propanediol/DMSO were measured at 303.15 K, 313.15 K and 323.15 K. The extraction capacity of the extractants were evaluated by the distribution coefficient (D) and separation factor (S). The LLE data were correlated using the NRTL and UNIQUAC thermodynamic models to obtain binary interaction parameters. The root mean square deviation (RMSD) were all less than 0.02 indicating that the two models were suitable for the phase equilibrium behavior. GUI-MATLAB software was used to test the reliability of the regressed binary interaction parameters. The Dmol 3 module of the Materials Studio was used to analyze σ-profile of n-hexane, EA and extractants and to assess the interaction energy between the components. The results show that sulfolane is the best extractant for the separation of n-hexane + EA.
研究领域:
化学工程
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分离科学
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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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2012
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IF 1.693
Yabo Hao,Songhong Zhang,Kejian Yao
Vapor–liquid equilibrium (VLE) data for methanol + tert-butylamine + N,N-dimethylformamide (DMF) and constituent binary systems containing tert-butylamine at 101.3 kPa were measured. A maximum boiling point azeotrope was observed at the methanol mole fraction of 0.763, corresponding to the temperature of 340.28 K for the binary system methanol + tert-butylamine. The binary equilibrium data were correlated using Wilson, nonrandom two-liquid (NRTL), and universal quasichemical activity coefficient (UNIQUAC) models, respectively. The VLE data of the ternary system were calculated with the binary interaction parameters of the NRTL model, and the average absolute deviations of the equilibrium temperature and the vapor-phase mole fractions for methanol and tert-butylamine were about 0.87 K, 0.014, and 0.018, respectively. The results show that DMF can break the azeotrope of the methanol + tert-butylamine system as a solvent.
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
ENERGY & FUELS
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2017
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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
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分离科学
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热力学
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燃料化学
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环境化工
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2024
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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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2020
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IF 2.369
Yang Li,Yang Zhang,Xue Zhong Wang
The solubility of dimethyl 2,2′-azobis(2-methylpropionate) (AIBME) was determined in 15 pure solvents, including cyclohexane, dichloromethane, diethyl ether, acetone, tetrahydrofuran, ethyl acetate, tetrachloromethane, acetonitrile, methylbenzene, methanol, ethanol, n-propyl alcohol, isopropanol, n-butyl alcohol, and iso-butyl alcohol, and in a binary solvent system (methanol + water) at the temperature range from 253.15 to 293.15 K at atmospheric pressure. Between 278.15 and 293.15 K, the solubility of AIBME is more sensitive to temperature in alcohol solvents than in other solvents. However, the solubility of AIBME in nonalcoholic solvents decreased more rapidly than in alcohol solvents below 278.15 K. The AIBME solubility in the binary solvent system (methanol + water) is positive to temperature and the initial mole fraction of methanol. The measured solubility data of AIBME in pure solvents were correlated by the modified Apelblat equation, the λh equation, the nonrandom two-liquid (NRTL) model, and the Wilson model. The measured solubility data of AIBME in binary solvent systems were correlated by the modified Apelblat equation, the nonrandom two-liquid (NRTL) model, and the Wilson model. Among the four models, the NRTL model is the best model to fit the solubility of AIBME, especially in alcohol solvents. In addition, the mixing properties of AIBME in 15 pure solvents, including standard mixing Gibbs energy, mixing enthalpy, and mixing entropy, were calculated and discussed. The results provide useful information for practical optimization of AIBME crystallization processes.
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
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