INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
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2023
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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
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产品关联
DOI
高影响因子
International Journal of Refrigeration
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2025
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IF 3.8
Yutong Gong,Feng Liu,Jun Sui,Yanlong Lv,Yuhao Wang
To explore the application performance of ternary ionic liquid-based working pairs in absorption heat transformers, this study measured the saturated vapor pressure of H 2 O/LiBr+[EMIM][Ac], H 2 O/LiBr+[BMIM][I], and H 2 O/LiBr+[EPy][Br] solutions at temperature ranging from 25 to 200°C under different concentrations. The experimental data were correlated with an absorption heat exchanger model using the Non-Random Two-Liquid (NRTL) activity coefficient model and enthalpy calculation equations. Sensitivity analyses were conducted on condensation, evaporation/generation, and absorption temperature, with comparisons made to the conventional LiBr/H 2 O working pair. The results demonstrated that the traditional LiBr/H 2 O solution exhibited higher coefficients of performance (COP) and exergetic efficiency (ECOP) under varying condensation, evaporation, and absorption temperatures, but its applicable heat source temperature range was narrow, and it showed no advantage under high output temperature requirements. In contrast, the three ternary IL working pairs exhibited lower COP and ECOP values compared to LiBr/H 2 O, but H 2 O/LiBr+[BMIM][I] and H 2 O/LiBr+[EPy][Br] demonstrated broader applicable heat source and output temperature ranges. Among them, H 2 O/LiBr+[BMIM][I] exhibited the best performance, achieving superior system efficiency at heat source temperatures above 102°C, making it suitable for systems operating with unstable waste heat sources. Additionally, H 2 O/LiBr+[BMIM][I] achieved the highest optimal ECOP of 0.58 at an absorption temperature of 215°C, meeting high output temperature demands and offering significant temperature lift advantages. This study provides critical insights for the application of ternary ionic liquid working pairs in absorption heat transformers. Future research could incorporate system structure optimization and environmental-economic analysis to provide stronger scientific foundations for the application of ternary ionic liquid working pairs.
研究领域:
化学工程
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热力学
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能源系统
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传热学
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离子液体
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制冷与空调
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2019
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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
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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
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
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2025
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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
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热力学
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分离过程
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环境科学
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工业化学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2018
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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
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2023
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IF 2.6
Shuai Yu,Zihao Wang,Panpan Yu,Shanshan Wang,Guangzhou Li,Fumin Xue,Long Fu
Solid-liquid equilibrium solubility paliperidone palmitate (PP) in 21 kinds of mono-solvents, including ethanol, n -propanol, i -propanol, n -butanol, i -butanol, s -butanol, n -pentanol, i -pentanol, 2-butanone, methyl isobutyl ketone, cyclohexanone, ethyl formate, ethyl acetate, propyl acetate, isopropyl acetate, butyl acetate, amyl acetate, N , N -dimethylformamide (DMF), tetrahydrofuran (THF), toluene, and 1,4‑dioxane were determined by a gravimetric method at a various temperature. The solubility of PP increases with the increase of temperature. In alcoholic solvents, the solubility order is: n -pentanol > i -pentanol > i -butanol > s -butanol > n -butanol > n -propanol > i -propanol > ethanol. In easter solvents, the solubility of PP ranking as: ethyl formate > amyl acetate > butyl acetate > propyl acetate > ethyl acetate > isopropyl acetate. For ketone solvent, the solubility order is: cyclohexanone > 2-butanone > methyl isobutyl ketone. In other solvents, the solubility order is: THF > toluene > 1,4‑dioxane > DMF. The maximum solubility of PP is 0.1922 mol·mol −1 (toluene, 353.15 K), and the minimum solubility is 0.0003788 mol·mol −1 (ethanol, 318.15 K). Four thermodynamic models, i.e., the modified Apelblat model, the Yaws model, the NRTL model and the Wilson model were selected to correlate the solubility data in this paper. NRTL model fits best among all the models with RAD no larger 4.84 × 10 −2 ( n -propanol) and RMSD value less than 12.55 × 10 −4 (1,4-dioxane). Furthermore, dissolution thermodynamic properties of PP were evaluated based on the Wilson model. The dissolution process of PP is demonstrated to be spontaneous in the chosen organic solvents.
研究领域:
药学
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物理化学
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热力学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2023
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IF 2.6
Yong Peng,Yanhao Shen,Qi Huang,Xiaoqing Yang,Yuqing Yang,Jing Zhong,Jiawen Pan,Xiaoyu Han
Acetic acid aqueous solution is a common and typical near-boiling mixture in the petroleum, chemical, polymer, pharmaceutical and food industries. Because of the large number of ideal plates for separating acetic acid and water by ordinary distillation, the energy consumption and production cost are high. Designable ionic liquids (ILs) and deep eutectic solvents (DESs) are environmentally-friendly entrainers for extractive distillation. Many azeotropic systems enhanced by adding ILs or DESs have been studied, but the near-boiling water/acetic acid system is rarely discussed. In this study, an IL 1,2,3-trimethylimidazolium dimethylphosphate ([TMIM] + [Me 2 PO 4 ] − ) with easy synthesis, low production cost and good thermal stability was employed as the rectification entrainer for water/acetic acid system, while the DESs were easy to react in acetic acid aqueous solution and was abandoned. First, the relative volatility of water (1) and acetic acid (2) at the more difficult separation point ( x 1 ′ = 0.9) was measured using a modified Othmer still at 101.32 kPa. When the mole fraction of entrainers was 0.071, these relative volatilities were 2.80 ( n , n -dimethylformamide), 2.88 (1-methyl-2-pyrrolidinone), 4.82 ([TMIM] + [Me 2 PO 4 ] − ) respectively. The separation performance of [TMIM] + [Me 2 PO 4 ] − was 67% higher than that of 1-methyl-2-pyrrolidinone. Then, the effect of [TMIM] + [Me 2 PO 4 ] − concentration on the relative volatility was investigated. The relative volatility was dramatically increased from 1.60 to 6.85 with 0–0.103 mol fraction of [TMIM] + [Me 2 PO 4 ] − and was 4.28 times that in an IL-free system. After that, isobaric vapor–liquid equilibrium (VLE) data of water + acetic acid, water + [TMIM] + [Me 2 PO 4 ] − and water + acetic acid + [TMIM] + [Me 2 PO 4 ] − ([TMIM] + [Me 2 PO 4 ] − at ∼ 5, 15, and 25 mass%) systems were determined at 101.32 kPa. Also, Based on the chemical theory and Hayden–O’Connell method, the binary energy parameters of the NRTL (Non-Random-Two-Liquid) model for these systems were regressed and the predicted values were found to fit the experimental VLE data quite well.. For the first time, we have found that [TMIM] + [Me 2 PO 4 ] − as an entrainer is superior to conventional volatile solvents for water/acetic acid distillation in terms of performance, which provides more choices and imagination for industry. At the same time, it promotes understanding of the influence of IL structure on water/acetic acid separation performance, and is also an important inspiration for the distillation of other near-boiling systems.
研究领域:
化学工程
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环境科学
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过程化学
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热力学
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分离技术
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产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2016
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IF 2.74
Junzhi Li,Junqiang Wang,Wei Zhao,Xiaoliang Li
Isobaric vapor-liquid equilibrium (VLE) data for the four systems n -heptane + 2-methylthiophene, 2,2,4-trimethylpentane + 2-methylthiophene, n -nonane + 2-methylthiophene, n -decane + 2-methylthiophene were measured at 90.00 kPa with a modified Rose-Williams still. Gas chromatography equipped with a flame ionization detector was used to analyze composition of the samples from the vapor-liquid equilibrium systems. All the VLE measurements passed the thermodynamic consistent test using the Herington method and the Van Ness test. The azeotropic behavior was found in the 2,2,4-trimethylpentane + 2-methylthiophene system. The experimental data were correlated by the Wilson and NRTL activity coefficient models and also compared with the original UNIFAC predictive model. The corresponding parameters for the three models were obtained. The results exhibited that the measured data got agree well with the calculated values using the Wilson, NRTL and original UNIFAC models.
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
Shenfeng Yuan,Jiafeng Liu,Hong Yin,Zhirong Chen
Liquid–liquid equilibrium (LLE) data for the quaternary systems of ethanol + butanol + octane + water and ethanol + butanol + nonane + water were obtained at 298.15 K under atmospheric pressure in this article. The nonrandom two-liquid (NRTL) equation was used to correlate the LLE data, and the two quaternary systems were used to regress the interaction parameters of the model. The obtained interaction parameters of NRTL model were used to predict the LLE of the quinary system ethanol + butanol + octane + nonane + water and was compared with the experimental values. The results showed that the calculated values coincided with the experimental data well, an indication that the NRTL model and the interaction parameters obtained from quaternary systems could be used to predict the LLE data of quinary system. The LLE data of the quinary system were also characterized by the distribution coefficient and the selectivity, and the results showed that the ethanol aqueous solution which contained about 40 wt % ethanol was suitable for separating butanol from the butanol–octane–nonane mixture.
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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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2025
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IF 2.1
Yajun Li,Aoxiang Xu,Jili Zheng,Xianhe Deng,Can Hu,Jun Zhu,Kui Wu
Diludine and its derivatives are important precursors widely employed in the design and synthesis of dihydropyridine calcium channel blocker (CCB) drugs. The solid–liquid-phase equilibrium data and dissolution properties of diludine can provide fundamental thermodynamic data for the synthesis, separation, and further study of CCBs in the industry as well as the academic arena. The solubility of diludine in 16 pure solvents, including eight alcohols, three ketones, three esters, toluene, and acetonitrile from 272.15 to 323.65 K under atmospheric pressure, was measured using the gravimetric method. The solid–liquid equilibrium curve of diludine indicated an increasing trend with an increase in the temperature. The solvent polarity is a critical factor influencing the solubility behavior, but it is not the only one. Four thermodynamic models (i.e., the modified Apelblat model, λh model, NRTL model, and Wilson model) were used to correlate the solubility data. The Wilson model showed the most satisfactory agreement. Furthermore, the dissolution thermodynamic properties (ΔdisS, ΔdisH, and ΔdisG) of diludine in selected solvents were estimated on the basis of thermodynamic relations and the regressed Wilson model.
研究领域:
药物化学
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化学热力学
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药物合成
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物理化学
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分离科学
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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
Renren Sun,Haixia He,Yameng Wan,Yueru Wang,Liyuan Li,Jiao Sha,Gaoliang Jiang,Yu Li,Tao Li,Baozeng Ren
For further study on solubility behaviors of melatonin (MT), the solubility of MT in the three mono-solvents {N, N-dimethylformamide (DMF), 2-methoxyethanol, 2-ethoxyethanol} and four binary solvents {(DMF, 2-methoxyethanol, 2-ethoxyethanol and methanol) + ethyl acetate} was measured in a range of 278.15 K–323.15 K by laser monitoring method. The measurement results showed that MT solubility in all tested solvents increased with rising temperature. In binary solvents except methanol + ethyl acetate, the solubility values of MT had a positive relationship with the mass fraction of co-solvents. In methanol + ethyl acetate, the solubility of MT initially increased, followed by a decrease (with the rising mass fraction of methanol) and arrived the highest solubility value at a mass fraction of methanol being 0.4000. The Hansen solubility parameters (HSPs) were applied to study the solubility behaviors of MT in tested solvents. Moreover, in three pure solvents, the measured solubility data of MT was correlated by (NRTL-SAC, NRTL, two-Suffix Margules, UNIQUAC models and modified Apelblat equation). In binary solvents, the solubility data was fitted by (three-Suffix Margules, λh equation, Yaws model equation and modified Apelblat equation). Furthermore, the apparent thermodynamic properties were calculated based on the van’t Hoff equation. The positive values of apparent standard dissolution enthalpy and entropy suggest that the dissolution process of MT in all of chosen solvents is entropy-driven and endothermic. The larger values of ζ H than ζ TS represent that the main contributor of Δ dis G o in all investigated solvents is enthalpy.
研究领域:
化学工程
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物理化学
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药学
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产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）