FLUID PHASE EQUILIBRIA
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2018
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IF 2.197
Xiaopo Wang,Kai Kang,Shanshan Zhu,Bo Gao
In this work, experimental density data were reported for six fatty acid methyl esters , including methyl butyrate , methyl valerate , methyl caproate , methyl pelargonate , methyl heptanoate , and methyl caprylate . The densities were measured from 293.15 K to 363.15 K and pressures up to 60 MPa by a vibrating-tube densimeter . The relative uncertainty of the measurement is estimated less than 0.001 with a confidence level of 0.95. The high pressure densities were correlated with a Tait-type equation. The overall average relative deviation between experimental data and calculated results from Tait equation for the six fatty acid esters is 0.010%. The derived thermodynamic properties, such as isobaric thermal expansivity and isothermal compressibility , were obtained from the experimental density results. Additionally, for the studied esters, the molecular parameters of the PC-SAFT equation of state were obtained based on the corresponding vapor pressures and liquid densities. The PC-SAFT equation was used to predict the high pressure densities of the esters, and good agreements were observed.
研究领域:
化学工程
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热力学
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流体物理化学
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生物燃料
✓ 已验证
DOI
高影响因子
FLUID PHASE EQUILIBRIA
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2023
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IF 2.6
Long Cheng,Weikang Fan,Yuanhui Ji
In this work, the density and viscosity of five commonly used polymer aqueous solutions with a concentration range of 1–35 wt%, including polyvinylpyrrolidone (PVP) K25, PVP K30, PVP K90, polyethylene glycol (PEG) 6000 and hydroxypropyl methyl cellulose (HPMC), were determined at 293.15–313.15 K. The viscosity data were modeled by Simplified-Eyring-NRTL, Eyring-PC-SAFT and Simplified-Eyring-PC-SAFT models. Based on the correlation between the viscosity and the surface area fraction of solute and solvent, the Theta-Eyring-PC-SAFT model was proposed. The model had the best fitting effect on the viscosity data of PEG, PVP K25, PVP K30, PVP K90 and HPMC, and the correlation coefficients R 2 were 0.9998, 0.9988, 0.9995, 0.9999 and 0.9999, respectively. In addition, the viscosity data of other systems in the literatures were also fitted, and the R 2 values were all greater than 0.9900, which proved that the Theta-Eyring-PC-SAFT model was universal.
研究领域:
化学工程
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高分子科学
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热力学
✓ 已验证
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
Hao Wang,Nianzu Zhang,Xiaopo Wang
The volumetric and viscometric properties of the liquid mixtures are of importance for industrial application and theoretical calculation. This work reports the density and viscosity of the binary mixtures of n -nonane with 1-propanol, 1-butanol, 1-pentanol, and 1-hexanol from 303.15 K to 333.15 K at atmospheric pressure in the whole composition ranges. Excess properties such as excess molar volumes and viscosity deviations were calculated and correlated as the type of Redlich-Kister equation. In addition, the densities and viscosities for the studied mixtures were correlated using PC-SAFT equation and McAllister four-body viscosity model. For n -nonane with 1-propanol, 1-butanol, 1-pentanol, and 1-hexanol mixtures, the average absolute relative deviations between the experimental density data and calculate values from PC-SAFT equation are 0.39%, 0.46%, 0.31%, and 0.38%, respectively. And the average absolute relative deviations of viscosity from McAllister four-body model are 0.82%, 0.86%, 1.32%, and 1.01%, respectively.
研究领域:
物理化学
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化工热力学
✓ 已验证
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
Xiaojie Wang,Weibiao Du,Xiaopo Wang
The densities of pure ethyl octanoate and n -hexadecane/ethyl octanoate mixtures were measured from 293.15 K to 363.15 K and up to 60 MPa using U -shape vibrating-tube densimeter. The results were correlated as Tait equation, the excess molar volumes, isothermal compressibilities, and isobaric thermal expansivities of the mixtures were calculated and analyzed. In addition, the parameters in the PC-SAFT equation for ethyl octanoate were obtained based on the high-pressure densities obtained in this work and the vapour pressure in the literatures. The densities of the mixtures were predicted by PC-SAFT equation, the absolute average deviations between the experimental results and those calculated were less than 0.52%.
研究领域:
物理化学
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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
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2024
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IF 2
Hongyu He,Taotao Zhan,Libin Chen,Ao Dong,Weijie Jia,Wenyu Li,Maogang He,Ying Zhang
The speed of sound in binary mixtures of methyl laurate and n-dodecane can directly characterize fuel injection and NOx emissions from diesel engines. Currently, experimental data on the speed of sound of binary mixtures have not yet been reported. In this study, the speeds of sound of the binary system were measured by using Brillouin light scattering. The speeds of sound were measured in the range of 298.15–568.15 K and 0.1–9 MPa. The relative combined expanded uncertainty for the reported speed of sound is estimated to be 1.6% with the level of confidence is 0.95 (k = 2). The experimental data were correlated as a function of temperature and pressure resulting with absolute average percentage deviations of 0.19, 0.16, 0.20, 0.24, and 0.22% for the mole fractions of n-dodecane being 0.100, 0.300, 0.500, 0.700, and 0.900, respectively. Considering the effect of temperature on the binary interaction parameter kij, kij of the PC-SAFT equation of state (EoS) was fitted using experimental data for methyl laurate and n-dodecane. The speeds of sound of binary system were calculated using the PC-SAFT EoS, and the average absolute relative deviation is 2.7%.
研究领域:
热物理学
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燃料工程
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发动机技术
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2026
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IF 2.4
Bin Liu,Yewei Ding,Haomin Wu,Xiaojie Hu,Zheng Zhang,Yuanhui Ji
The measurement and modeling of drug solubility are crucial for guiding solvent selection in the pharmaceutical formulation development process. Here, the solubility of etodolac was determined in six deep eutectic solvents (DES1–DES6) based on choline chloride as the hydrogen bond acceptor combined with different hydrogen bond donors (polyols and carboxylic acids) and their corresponding hydrogen bond donor (HBD1–HBD6) aqueous solutions, under conditions of 293.15–333.15 K and 101.3 kPa. All HBD and DES systems exhibited a significant solubilizing effect. Among them, the propionic acid system showed the most pronounced enhancement in the solubility of etodolac. Powder X-ray diffraction (PXRD) results confirmed that the crystal form of etodolac remained stable throughout the experiments, ensuring the reliability of the solubility data. The solubility data were further modeled using the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) equation of state, combined with solid–liquid equilibrium theory. The results showed good agreement between the calculated and experimental values, with most ARD values below 10%, and the minimum value reaching only 0.564%, indicating that the PC-SAFT model reliably predicts the solubility behavior of etodolac in various solvent systems and serves as a powerful theoretical tool for drug research and development.
✓ 已验证
产品关联
DOI
高影响因子
FLUID PHASE EQUILIBRIA
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2023
·
IF 2.6
Yingying Jiang,Kai Ge,Yuanhui Ji
The in vitro solubility of poorly water-soluble drugs is one of the key parameters required for the development of the oral delivery system, but the determination of the solubility often relies on extensive experiments, which are time-consuming and costly. Therefore, it is meaningful to accurately model and predict the solubility of drugs in biorelevant media. Two insoluble drugs, oxaprozin and irbesartan , were selected and their solubilities in surfactant solutions, buffer solutions and biorelevant media were measured in this work. The thermodynamic phase behaviors of oxaprozin and irbesartan were modeled and predicted using Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) combined with pH-dependent and micellar solubilization models. The good agreement between the experimental results and the predicted values indicates the success of the model predictions, which provides the solubility database and good theoretical guidance for drug development and formulation selection.
研究领域:
药学
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物理化学
✓ 已验证
产品关联
DOI
高影响因子
CHINESE JOURNAL OF CHEMICAL ENGINEERING
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2023
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IF 3.8
Kai Ge,Yiping Huang,Yuanhui Ji
The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients (APIs) with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceutical formulations. In this work, a developed machine learning model efficiently predicts the solubility of APIs in polymers by learning the phase equilibrium principle and using a few molecular descriptors. Under the few-shot learning framework, thermodynamic theory (Perturbed-Chain Statistical Associating Fluid Theory, PC-SAFT) was employed for data augmentation, and computational chemistry was applied for molecular descriptors screening. The results showed that the developed machine learning model can predict the API-polymer phase diagram accurately, broaden the solubility data of APIs in polymers, and reproduce the relationship between API solubility and the interaction mechanisms between API and polymer successfully, which provided efficient guidance for the development of pharmaceutical formulations.
研究领域:
药学
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化学工程
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材料科学
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计算化学
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机器学习
✓ 已验证
产品关联
DOI
高影响因子
CHEMICAL ENGINEERING SCIENCE
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2021
·
IF 4.311
Qiao Chen,Yuanhui Ji,Kai Ge
In this work, the influence of polymeric excipients (PEG6000, PEG400, PVPK25, and HPMCE3) on thermodynamic phase behavior of active pharmaceutical ingredients (API) (mesalazine and allopurinol) and its aqueous solution was systematically investigated through experimental measurement and thermodynamic modeling. The API/excipients formulations were prepared by ball milling, and the phase behavior was measured by differential scanning calorimetry (DSC). The results showed that the solubility of API/solvent systems were all increased with higher temperature. Meanwhile, it was found that all four excipients can solubilize mesalazine and allopurinol effectively and the solubilization performance of PVPK25 and HPMCE3 were preferable to PEG. Furthermore, the thermodynamic phase behavior of API in the excipients/water ternary system was predicted by the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT), demonstrating good accordance with the experimental results with low average relative deviations (ARDs). This work was expected to provide theoretical guidance for the screening of pharmaceutical formulation excipients.
研究领域:
药剂学
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热力学
·
材料科学
·
化学工程
✓ 已验证
产品关联
DOI
高影响因子
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
·
2024
·
IF 3.8
Zenghui Li,Weichao Qin,Juan Wang,Xianyang Meng,Jian Yang,Jiangtao Wu
Biofuels are increasingly recognized as the most practical way to reduce carbon dioxide emissions and pollution in the transport industry. However, the production and promotion of biofuels have encountered many obstacles due to their complex composition and the ambiguity in studies on the physicochemical properties. To achieve a thorough comprehension of biofuel density and viscosity properties, developing suitable surrogate mixtures is an accurate and efficient method. N-Octane, ethylcyclohexane, and ethylbenzene are important components of biofuel surrogate mixtures to reflect the thermophysical properties of three primary hydrocarbons (alkanes, cycloalkanes, and alkylbenzenes). Therefore, the liquid density and viscosity of ternary mixtures (n-octane + ethylcyclohexane + ethylbenzene) are measured using a vibrating-tube densimeter and vibrating-wire viscometer, respectively, over the temperature range from 283.15 to 363.15 K and at pressures of up to 60 MPa. Moreover, the excess volume and viscosity deviations of the mixtures were obtained. For density, the group contribution (GC) PC-statistical associating fluid theory (PC-SAFT) equation of state (EoS) and SAFT-γ Mie EoS have been compared to assess the effect of different interaction potential functions on the prediction of liquid-phase densities. The results showed that the SAFT-γ Mie EoS gave the best prediction, followed by the GC PC-SAFT EoS. In terms of viscosity, a new mapping law for effective molecular weight has been developed to improve the predictive accuracy of the 1-cEHS model, and the absolute average deviations (AAD%) are 3.3–5%. In addition, excess molar volumes and viscosity deviations in this work are derived and discussed to further explore the influence of different molecular structures on thermophysical properties.
研究领域:
化学工程
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物理化学
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能源科学
✓ 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）