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Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients

《化学科学与工程前沿（英文）》 2022年第16卷第4期页码 523-535 doi: 10.1007/s11705-021-2083-5

摘要： Solubility has been widely regarded as a fundamental property of small molecule drugs and drug candidates, as it has a profound impact on the crystallization process. Solubility prediction, as an alternative to experiments which can reduce waste and improve crystallization process efficiency, has attracted increasing attention. However, there are still many urgent challenges thus far. Herein we used seven descriptors based on understanding dissolution behavior to establish two solubility prediction models by machine learning algorithms. The solubility data of 120 active pharmaceutical ingredients (APIs) in ethanol were considered in the prediction models, which were constructed by random decision forests and artificial neural network with optimized data structure and model accuracy. Furthermore, a comparison with traditional prediction methods including the modified solubility equation and the quantitative structure-property relationships model was carried out. The highest accuracy shown by the testing set proves that the ML models have the best solubility prediction ability. Multiple linear regression and stepwise regression were used to further investigate the critical factor in determining solubility value. The results revealed that the API properties and the solute-solvent interaction both provide a nonnegligible contribution to the solubility value.

关键词： solubility prediction machine learning artificial neural network random decision forests

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Predictive calculations of gas solubility and permeability in glassy polymeric membranes: An overview

Matteo Minelli, Maria Grazia De Angelis, Giulio C. Sarti

《化学科学与工程前沿（英文）》 2017年第11卷第3期页码 405-413 doi: 10.1007/s11705-017-1615-5

摘要： The possibility to evaluate in a predictive way the relevant transport properties of low molecular weight species, both gases and vapors, in glassy polymeric membranes is inspected in detail, with particular attention to the methods recently developed based on solid thermodynamic basis. The solubility of pure and mixed gases, diffusivity and permeability of single gases in polymer glasses are examined, considering in particular poly(2,6-dimethyl-1,4-phenylene oxide) as a relevant test case. The procedure clearly indicates what are the relevant physical properties of the polymer matrix and of the penetrants required by the calculations, which can be obtained experimentally through independent measurements. For gas and vapor solubility, the comparison with direct experimental data for mixed gases points out also the ability to account for the significant variations that solubility-selectivity experiences upon variations of pressure and/or feed composition. For gas and vapor permeability, the comparison with direct experimental data shows the possibility to account for the various different trends observed experimentally as penetrant pressure is increased, including the so-called plasticization behavior. The procedure followed for permeability calculations leads also to clear correlations between permeability and physical properties of both polymer and penetrant, based on which pure predictive calculations are reliably made.

关键词： solubility permeability glassy polymers NELF model diffusion

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The solubility of cefquinome sulfate in pure and mixed solvents

Rongbao Qi,Jingkang Wang,Junxiao Ye,Hongxun Hao,Ying Bao

《化学科学与工程前沿（英文）》 2016年第10卷第2期页码 245-254 doi: 10.1007/s11705-016-1569-z

摘要： Solid-liquid equilibrium data of cefquinome sulfate is important to develop industrial crystallization processes for cefquinome sulfate. The solubilities of cefquinome sulfate in five pure solvents (methanol, ethanol, ethylene glycol, acetic acid and water) from 277.15 to 305.15 K and in a binary acetone-water solvent from 278.15 to 293.15 K were measured at atmospheric pressure. The pure-solvent solubility data was correlated to the modified Apelblat and Van’t Hoff equations whereas the mixed-solvent system data was correlated to the modified Apelblat, Van’t Hoff, CNIBS/R-K and Jouyban-Acree models. It was found that the solubilities of cefquinome sulfate in all tested solvents decreased with the increasing of temperature. In addition, the thermodynamic properties of the dissolution processes, including standard Gibbs free energy, enthalpy and entropy changes, were calculated using the Van’t Hoff equation. It was found that the dissolution of cefquinome sulfate is exothermic.

关键词： cefquinome sulfate solubility thermodynamic properties

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Solubility and diffusivity of CO

Guilan Chen, Xingfu Song, Shuying Sun, Yanxia Xu, Jianguo Yu

《化学科学与工程前沿（英文）》 2016年第10卷第4期页码 480-489 doi: 10.1007/s11705-016-1603-1

摘要： The absorption of CO in insoluble organic amine is crucial for understanding the mechanism of coupled reaction-extraction-crystallization process between aqueous chloride and CO . In this study, the solubility and diffusivity of CO in -butanol+ N235 system were measured and reported. The absorption of CO in the system is a physical absorption behavior and the solubility of CO decreases with the increase of the mass fraction of N235. The diffusivity of CO increases firstly and then decreases with the increase in the mass fraction of N235. Moreover, the absorption mechanism of CO in the coupled reaction-extraction-crystallization process was investigated and identified by experiments. The results indicated that in the coupled reaction-extraction-crystallization process, CO is absorbed by the aqueous phase rather than by the organic phase and further transferred into the aqueous phase.

关键词： carbon dioxide N235 solubility diffusivity coupled process

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Purification of artemisinin from quercetin by anti-solvent crystallization

Chandrakant R. MALWADE, Haiyan QU, Ben-Guang RONG, Lars P. CHRISTENSEN

《化学科学与工程前沿（英文）》 2013年第7卷第1期页码 72-78 doi: 10.1007/s11705-013-1305-x

摘要： In the present work, anti-solvent crystallization of artemisinin from four different organic solvents (methanol, ethanol, acetonitrile, and acetone) was studied. Water was used as anti-solvent. The effect of an impurity (quercetin) on the performance of anti-solvent crystallization of artemisinin was investigated. The fundamental process data such as solubility of artemisinin in pure organic solvents and their binary mixtures with varying composition water were measured at room temperature. The solubility of quercetin was measured only in pure organic solvents at room temperature. Anti-solvent crystallization experiments were designed based on the fundamental process data determined. Firstly, the anti-solvent crystallization of artemisinin without impurity was performed from all four organic solvents and then the experiments were repeated with addition of an impurity (quercetin) while keeping all other process parameters constant. Two different concentrations of impurity, i.e., 10% and 50% of its solubility, in the respective organic solvents at room temperature were used. The effect of impurity on performance of anti-solvent crystallization was evaluated by comparing the yield and purity of the artemisinin obtained with those in the absence of impurity. Results of the present work demonstrated that the presence of quercetin in the solution does not affect the final yield of artemisinin from the solution of each of four organic solvents used. However, the purity of artemisinin crystals were reduced when quercetin concentration was 50% of its solubility in all solvents studied.

关键词： anti-solvent crystallization artemisinin quercetin solubility Artemisia annua

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Calculation on phase diagrams of polyetherimide/

Ming TAN,Gaohong HE,Yan DAI,Rujie WANG,Wenhua SHI

《化学科学与工程前沿（英文）》 2014年第8卷第3期页码 312-319 doi: 10.1007/s11705-014-1434-x

摘要： The ternary phase diagrams of polyetherimide (PEI)/ , -dimethylacetamide (DMAc) with H O and BuOH as non-solvent were simulated using solubility parameter and Flory-Huggins theory. The phase diagrams show that 5.5% H O/BuOH system containing 5% BuOH and 0.5% H O, or 6.5% H O/BuOH system containing 6.2% BuOH and 0.3% H O is required to induce liquid-liquid demixing for 20 wt-% PEI/DMAc casting solution. Therefore, BuOH can enhance the phase separation of the PEI casting solution and hereby induce higher porosity of the membrane, and the diffusion of BuOH into the water coagulation bath causes larger pore size easily compared with DMAc. Our predictions that the membrane pure water flux first increases then decreases, and the rejection ratio of bovine serum albumin decreases with the increasing concentration of BuOH were validated by the experiments using the prepared membranes.

关键词： phase diagram solubility parameter interaction parameter ultrafiltration Flory-Huggins theory

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Simulation studies on metastable phase equilibria in the aqueous ternary systems (NaCl-MgCl

Tianlong DENG, Baojun ZHANG, Dongchan LI, Yafei GUO

《化学科学与工程前沿（英文）》 2009年第3卷第2期页码 172-175 doi: 10.1007/s11705-009-0048-1

摘要： The solubilities and densities of the aqueous metastable ternary systems (NaCl-MgCl -H O) and (KCl-MgCl -H O) at 308.15 K were determined by the isothermal evaporation method. On the basis of the experimental results, the phase diagrams for those systems were plotted. It was found that the former system belongs to the hydrate-I type with one invariant point of (NaCl+ MgCl ?6H O), two univariant curves, and two crystallization regions corresponding to halite (NaCl) and bischofite (MgCl ·6H O); and the latter system belongs to the type of incongruent-double salts with two invariant points of (KCl+ KCl·MgCl ·6H O) and (MgCl ·6H O+ KCl·MgCl ·6H O), three univariant curves, and three crystallization regions corresponding to potassium chloride (KCl), carnallite (KCl·MgCl ·6H O) and bischofite (MgCl ·6H O). No solid solutions were found in both systems.

关键词： green chemistry solar pond technique simulation metastable phase equilibrium solubility

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Solubility of CO in solid-state PET measured by pressure-decay method

CHEN Miaocan, ZHAO Ling, LIU Tao, WU Jiangwei, YUAN Weikang

《化学科学与工程前沿（英文）》 2008年第2卷第2期页码 214-219 doi: 10.1007/s11705-008-0040-1

摘要： The solubility of CO in solid-state PET was measured using a pressure-decay method. In order to calculate the solubility of CO in the amorphous region of PET, the crystallinity of solid state PET dissolved in CO at different pressures and temperatures was measured by differential scanning calorimetry (DSC). The solubility increases with increasing pressure and it follows a linear relationship and obeys Henry’s law when the pressure is below 8 MPa. The effect of temperature on solubility is weak and the solubilities at different temperatures are almost the same under low pressures. At higher pressure, the solubility decreases with an increase in temperature. The solubility of CO in the amorphous region of PET at 373.15 K, 398.15 K and 423.15 K was correlated with the Sanchez-Lacombe equation of state with a maximal correlation error of 6.69%.

关键词： Sanchez-Lacombe equation solid-state PET different relationship calorimetry

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Potassium carbonate-based ternary transition temperature mixture (deep eutectic analogues) for CO absorption: Characterizations and DFT analysis

《环境科学与工程前沿（英文）》 2022年第16卷第7期 doi: 10.1007/s11783-021-1500-9

摘要：

•Addition of hindered amine increased thermal stability and viscosity of TTTM.

关键词： Ternary transition-temperature mixture FT-IR and thermal stability analysis Viscosity and correlation study Eyring’s absolute rate theory CO₂ solubility Density functional theory (DFT).

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Polymeric ionic liquid—assisted polymerization for soluble polyaniline nanofibers

Jie Liu, Jiahao Shen, Jingjing Wang, Yuan Liang, Routeng Wu, Wenwen Zhang, Delin Shi, Saixiang Shi, Yanping Wang, Yimin Wang, Yumin Xia

《化学科学与工程前沿（英文）》 2021年第15卷第1期页码 118-126 doi: 10.1007/s11705-020-1916-y

摘要： To enhance the solubility of polyanilines (PANI), polymeric ionic liquid (PIL) was introduced into the polymerization synthesis of PANI with various proportions. The structure and properties of the modified PANIs were characterized by H NMR, Fourier transform infrared spectroscopy, thermogravimetric analysis, ultraviolet-visible spectrum, etc. It was found that the obtained PANIs doped with PILs were soluble in various organic solvents such as , -dimethyl formamide and acetonitrile. Compared with the pure PANI, the PANIs doped by PILs showed remarkable solubility and their chemical structure and conductivity kept integrated.

关键词： polyaniline polymeric ionic liquid doping solubility