JOURNAL OF MOLECULAR LIQUIDS
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2024
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IF 5.3
Yujie Zhen,Qingqing Yin,Fangyu Zhang,Anle Zhang,Wenxue Lu,Tao Li,Yiwu Lu,Yingmin Yu
To explore the effective treatment of acrylic acid wastewater, liquid–liquid equilibrium (LLE) data for water + acrylic acid + {n-propyl acetate, n-butyl acetate, n-heptanol, and methyl isopropyl ketone} at 303.2 K and 101.3 kPa were measured respectively. The distribution coefficients ( D ) and separation factors ( S ) were used to assess the extraction effectiveness of the four solvents, and the results of the comparative data showed that the D values of the four solvents for acrylic acid ranged from 1.6 to 4.4, and the S values were in the order of n-butyl acetate > n-propyl acetate > MIPK > n-heptanol. The experimental data were fitted by NRTL and UNIQUAC models to obtain the binary interaction parameters, and the obtained above parameters were proved reliable by the mixing surface analysis method of Gibbs energy topology. The root mean square deviation ( RMSD ) of both models did not exceed 0.0051 and 0.0077, respectively. In addition, σ-profiles analyzed the differences in extraction effects in terms of interactions and interaction energies, and the analyses showed that the theoretical calculations are in agreement with the experimental results.
研究领域:
化学工程
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物理化学
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环境科学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2018
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IF 2.196
Liping Wang,Saisai Zhou,Midong Shi,Bing Jia,Hai Liu,Qingsong Li
Our research extends the knowledge into the liquid–liquid extraction regarding ternary mixtures of water + cyclopentanone + extractants (methylcyclohexane and propyl acetate) at 308.2, 318.2, and 328.2 K and 101.3 kPa. The extracting capabilities of the selected extractants were explored when it came to the distribution coefficient and selectivity on the basis of the liquid–liquid equilibrium values, while the consistency of the dependability of the tie-line values was corroborated utilizing both the Bachman and Hand empirical equations. In addition, the binary interaction energy parameters of the compounds were achieved by two classic activity coefficient models (i.e., NRTL and UNIQUAC); satisfactory results were yielded with all the fitting root-mean square deviations (rmsd %) ≤ 0.71.
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 MOLECULAR LIQUIDS
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2019
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IF 4.561
Xingchuan Yang,Huanxin Li,Chunmei Cao,Li Xu,Guoji Liu
Solubility and liquid-liquid equilibria data for dimethyl adipate +1,6-hexanediol + water or ethylene glycol ternary systems at T = 313.15K and 323.15K under atmospheric pressure were measured. The distribution coefficient and separation factors were calculated according to the tie-line data and water was considered to be the suitable solvent to extract 1,6-hexanediol. The Othmer–Tobias and the Bachman equations were used to test the reliability of the experimental data. Besides, the experimental data were correlated with the NRTL and UNIQUAC models. It turned out to be that the calculated results from the two models had good agreement with the experimental data.
研究领域:
化学工程
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物理化学
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热力学
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高影响因子
CHEMICAL PAPERS
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2016
·Vol. 70
·期 5
·585-593
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IF 1.326
Lin Zhu,Fang-Fang Li,Ji-Qin Zhu,Zhi-Gang Lei
Olefins and paraffins are important basic chemical raw materials with so similar molecular structure and volatility that their separation is a difficult and energy-consuming process. Liquid–liquid equilibrium (LLE) data were determined for ternary systems of: 1-hexene + hexane + solvent at 25°C, 30°C, and 35°C, and N-formylmorpholine (NFM), N-methyl-2-pyrrolidone (NMP), 7-butyrolactone (GBL), and 1-methylimidazole (1-MEI) as the solvents studied. Liquid–liquid equilibrium data for each system were correlated to the NRTL (Non-Random Two Liquid) equation and the interaction parameters presented. The calculated results agree well with the experimental data.
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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2025
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IF 2.2
Houchun Yan,He Ma,Xuqiang Li,Shaolong Dong,Qingsong Li
To separate higher-rank phenols from the coal tar, the model oil was constructed, and the separation efficiency of various solvents was analyzed using solvent power, selectivity, and performance index. The liquid-liquid equilibrium data of cumene + {4-ethylphenol, 4-propylphenol, 2-allylphenol, and 2-isopropylphenol} + ethanolamine was measured at 298.2 K and 101.3 kPa, and the distribution coefficient and separation factor were calculated. Furthermore, the NRTL and UNIQUAC models were correlated with the LLE data, and the model parameters were tested by the GMcal_TieLinesLL tool, which shows that the results meet the Gibbs stability criteria. The separation mechanism was explored by analyzing σ-profile, deformation charge density, interaction energy, and RDG analysis.
研究领域:
化学工程
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分离科学
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物理化学
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煤化学
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热力学
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分析化学
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高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2020
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IF 5.065
Xiaoran Hu,Yi Gong,Zidan Cao,Zibo Huang,Jiao Sha,Yu Li,Tao Li,Baozeng Ren
In this article, the solubility of etodolac in n -propanol, n -butanol, isopropanol, isobutanol , methyl acetate , n -butyl acetate, n -amyl acetate, isobutyl acetate , isoamyl acetate , toluene, acetone at 278.15 K–323.15 K and dichloromethane at 278.15 K–303.15 K under the pressure of 0.1 MPa was studied using a laser monitoring technology. The experimental results show that the solubility of etodolac in all the 12 pure solvents is positively correlated with the temperature. The van't Hoff model, Apelblat model, λ h model, NRTL model and UNIQUAC model were used to fit the etodolac solubility data. Through comparison, it was found that the Apelblat model has the smallest average values of ARD (average relative deviation) and RMSD (root-mean square deviation), and the average values of ARD% and 104 RMSD were 0.92% and 5.99, respectively. The result shows that the Apelblat model was more suitable for correlating the solubility data. The order of solubility of etodolac was analyzed by using Hansen solubility parameter, and the solvent effect was studied by calculating the KAT-LSER parameter. Besides, the thermodynamic properties of the solution process of etodolac were calculated and analyzed by the van't Hoff analysis. The results show that the dissolution process of etodolac is endothermic and entropy-driven.
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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高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2022
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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
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2021
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IF 2.694
Yuanyuan Han,Mai Han,Houchun Yan,Qingqing Yin,Qingsong Li
Liquid–liquid equilibrium (LLE) data for the ternary mixture of water + furfuryl alcohol (FAL) + {1-pentanol and n-propyl acetate} was measured in 101.3 kPa at 303.2, 313.2, and 323.2 K. The separation factor (S) and distribution coefficient (D) appraised the utility of extracting FAL from water. The experimental data were accurately correlated by the nonrandom two-liquid (NRTL) and the universal quasi-chemical (UNIQUAC) models with the root-mean-square deviation (RMSD%) values. The values are less than 0.37%. The relevant binary interaction parameters were calculated. The GUI-MATLAB was used to check the consistency of the calculated binary interaction parameters and liquid–liquid equilibrium data. The σ-profiles can analyze the molecular interaction, which further confirms the accuracy of the experimental results. The excellent performance of 1-pentanol and n-propyl acetate in the extraction of FAL from an aqueous solution was shown.
研究领域:
化学工程
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热力学
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物理化学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2023
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IF 2.6
Yingmin Yu,Jiajun Wei,Deming Zhao,Lingxiao Yi,Mai Han,Jingwei Cao,Fangyu Zhang,Xiaocheng Zhang
To recover 2-ethyl-1-hexanol and 1,2-propanediol from waste polyester alcoholysis products, liquid–liquid equilibrium (LLE) data for the ternary system of 2-ethyl-1-hexanol + 1,2-propanediol + (water, n-heptane) at different temperatures (303.2, 313.2, and 323.2 K) were studied at 101.3 kPa. The distribution coefficient (D) and selectivity coefficient (S) were used as indicators to assess the separation effect. The NRTL and UNIQUAC models were used to correlate the experimental data and the root mean square deviation (RMSD) values were calculated to be less than 0.75 and 0.97%, respectively. Finally, the consistency between the experimental data and the regression parameters was verified using the GUI-MATLAB tool. σ-Profiles are used to discuss the interactions of substances in this work. It was found that both extractants could separate and extract 2-ethyl-1-hexanol and 1,2-propanediol effectively, with water being more effective.
研究领域:
化学工程
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热力学
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分离科学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2025
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IF 2.1
He Ma,Houchun Yan,Menghao Du,Yingmin Yu,Qingsong Li
To separate methyl 2-hydroxyisobutyrate from an aqueous solution, alkyl alcohols were selected as extractants. The liquid–liquid equilibrium data for the system {water + methyl 2-hydroxyisobutyrate + extractants (1-hexanol, 1-heptanol, 1-octanol, and 1-nonanol)} were determined at a temperature of 303.2 K. The partition coefficients and separation factors were calculated to assess the effectiveness of the extraction process. Additionally, the data were correlated using the NRTL and UNIQUAC models, with parameter regression conducted accordingly. The GMcal_TieLinesLL tool was utilized to evaluate the regression model parameters, and the results conformed to the Gibbs stability criterion. The present study further investigates the separation mechanism through analyses of σ-profile, deformation charge density, interaction energies, and Reduced Density Gradient (RDG) analysis. Ultimately, it was concluded that 1-nonanol exhibited the most effective extraction performance.
研究领域:
化学工程
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分离过程
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物理化学
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热力学
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萃取
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分子建模
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DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2020
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IF 2.888
Da Li,Ruyi He,Kunpeng Yang,Jiao Sha,Yameng Wan,Yu Li,Xinding Yao,Tao Li,Baozeng Ren
The solubility of thiamethoxam in nine single solvents (acetic acid, methanol, acetonitrile, 2-methoxyethanol, 2-ethoxyethanol, propionic acid, DMSO, 1,4-dioxane, DMA) and binary mixed solvents (methanol + acetonitrile) was measured by dynamic laser method from 278.15 K to 323.15 K under pressure of 101.2 kPa. Modified Apelblat equation, λh equation, NRTL model, and Wilson model were used to fit the experimental data of pure solvents; for mixed solvents, Modified Apelblat equation, λh equation, Jouyban-acree model and Wilson model were used for solubility data correlation. The results showed that the fitting value is in good agreement with the experimental value, the solubility of thiamethoxam in selected solvents increased with the increase of temperature. It was found that the solubility of thiamethoxam in mixtures with different proportions of methanol and acetonitrile was higher than that of two single solvent, which might be related to the bipolarity/polarizability of the solvent. What’s more, the mixing enthalpy, entropy, and Gibbs free energy in pure and mixed solvents were obtained according to the Wilson model, the value of Δ mix G is negative in the dissolution, the value of Δ mix S is positive, indicating that the mixing process in selected solvents was entropy-driven. When thiamethoxam dissolved in methanol, acetic acid, propionic acid, the value of Δ mix H is positive, which showed that thiamethoxam was endothermic during dissolution, When thiamethoxam dissolved in acetonitrile, 2-methoxyethanol, 2-ethoxyethanol, DMSO, 1, 4-dioxane, DMA and mixed solvents the value of Δ mix H is negative, which showed that thiamethoxam was exothermic during dissolution. The solubility data, solubility model and thermodynamic parameters of thiamethoxam are of great significance to the application of thiamethoxam industrial production and crystallization.
研究领域:
物理化学
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药学
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化学工程
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DOI
高影响因子
CHINESE JOURNAL OF CHEMICAL ENGINEERING
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2024
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IF 3.7
Zhenguang Liu,Zexiang Ding,Yifeng Cao,Baojian Liu,Qiwei Yang,Zhiguo Zhang,Qilong Ren,Zongbi Bao
The equilibrium solubility of Rebaudioside A (Reb A) Form II in binary mixtures of methanol/ethanol and ethyl acetate was quantitatively determined within the temperature range of 283.15 to 328.15 K at ambient pressure. The experimental findings indicate a positive correlation between the solubility of Reb A (Form II) and both the temperature and the methanol/ethanol content in the solvent system. To describe the solubility data, six distinct models were employed: the modified Apelblat equation, the λh model, the CNIBS/R-K model, the van't Hoff-Jouyban-Acree (VJA) model, the Apelblat-Jouyban-Acree (AJA) model, and the Non-Random Two-Liquid (NRTL) model. The CNIBS/R-K model exhibited the most precise fit for solubility in methanol+ethyl acetate mixtures, reflected by an Average Relative Deviation (ARD) of 0.0011 and a Root Mean Square Deviation (RMSD) of 0.0000012. Conversely, for ethanol+ethyl acetate mixtures, the modified Apelblat equation provided a superior correlation (ARD=0.0014, RMSD=0.0000004). Furthermore, thermodynamic parameters associated with the dissolution of Reb A (Form II), including enthalpy, entropy, and the Gibbs energy change, were inferred from the data. The findings underscore that the dissolution process is predominantly endothermic across the solvent systems examined. Notably, the entropy changes appear to have a significant influence on the Gibbs free energy associated with the dissolution of Reb A (Form II), suggesting that entropic factors may play a pivotal role in the studied systems.
研究领域:
化学工程
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物理化学
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热力学
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高影响因子
危险品化学品经营许可证（带存储）