Journal of Molecular Liquids最新文献

Mean activity coefficients, phase equilibria of ternary system KCl-KHCO3-H2O at 288.2 and 308.2 K and separation of potassium salts in pesticide imidacloprid production wastewater 农药吡虫啉生产废水中 KCl-KHCO3-H2O 三元体系在 288.2 和 308.2 K 下的平均活性系数、相平衡及钾盐的分离

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-19 DOI: 10.1016/j.molliq.2025.127131

Yan Feng, Shi-Hua Sang, Kuang-Yi Zhu, Chun-Tao Hu, Xiao-Tian Tan

Thermodynamic properties and phase equilibria of aqueous solutions containing potassium salts is of great significance for the resource recovery and utilization of pesticide production wastewater and waste residue. In order to further optimize the mixed ion interaction parameters of electrolyte solution containing HCO₃²⁻ and recover KCl and KHCO₃ from imidacloprid production wastewater, the mean activity coefficients of KCl-KHCO₃-H₂O mixed electrolyte solutions at 288.2 K and 308.2 K were investigated using the cell potential method, then the phase equilibria of the ternary system KCl-KHCO₃-H₂O at 288.2 K and 308.2 K was measured experimentally by the isothermal dissolution equilibrium method. In addition, the mixed ion interaction parameters

θ_{C l, {H C O}_{3}}

and

Ψ_{K, C l, H C O_{3}}

in the Pitzer model were solved by combining the mean activity coefficients of KCl in the mixed electrolyte solutions and solubility data of ternary system, and other related thermodynamic parameters were calculated. Furthermore, the solubilities of the ternary system were calculated by using Pitzer model. The calculation results and experimental data are in good agreement. Subsequently, the precipitation amounts of various salts of imidacloprid production wastewater during isothermal evaporation were calculated based on the experimental phase diagrams at 288.2 K and 308.2 K. The process of recovering potassium salts was designed, and the theoretical basis for the separation of potassium salts in wastewater was provided.

{"title":"Mean activity coefficients, phase equilibria of ternary system KCl-KHCO3-H2O at 288.2 and 308.2 K and separation of potassium salts in pesticide imidacloprid production wastewater","authors":"Yan Feng, Shi-Hua Sang, Kuang-Yi Zhu, Chun-Tao Hu, Xiao-Tian Tan","doi":"10.1016/j.molliq.2025.127131","DOIUrl":"10.1016/j.molliq.2025.127131","url":null,"abstract":"<div><div>Thermodynamic properties and phase equilibria of aqueous solutions containing potassium salts is of great significance for the resource recovery and utilization of pesticide production wastewater and waste residue. In order to further optimize the mixed ion interaction parameters of electrolyte solution containing HCO<sub>3</sub><sup>2−</sup> and recover KCl and KHCO<sub>3</sub> from imidacloprid production wastewater, the mean activity coefficients of KCl-KHCO<sub>3</sub>-H<sub>2</sub>O mixed electrolyte solutions at 288.2 K and 308.2 K were investigated using the cell potential method, then the phase equilibria of the ternary system KCl-KHCO<sub>3</sub>-H<sub>2</sub>O at 288.2 K and 308.2 K was measured experimentally by the isothermal dissolution equilibrium method. In addition, the mixed ion interaction parameters <span><math><msub><mi>θ</mi><mrow><mi>C</mi><mi>l</mi><mo>,</mo><msub><mrow><mi>H</mi><mi>C</mi><mi>O</mi></mrow><mn>3</mn></msub></mrow></msub></math></span> and <span><math><msub><mi>Ψ</mi><mrow><mi>K</mi><mo>,</mo><mi>C</mi><mi>l</mi><mo>,</mo><mi>H</mi><mi>C</mi><msub><mi>O</mi><mn>3</mn></msub></mrow></msub></math></span> in the Pitzer model were solved by combining the mean activity coefficients of KCl in the mixed electrolyte solutions and solubility data of ternary system, and other related thermodynamic parameters were calculated. Furthermore, the solubilities of the ternary system were calculated by using Pitzer model. The calculation results and experimental data are in good agreement. Subsequently, the precipitation amounts of various salts of imidacloprid production wastewater during isothermal evaporation were calculated based on the experimental phase diagrams at 288.2 K and 308.2 K. The process of recovering potassium salts was designed, and the theoretical basis for the separation of potassium salts in wastewater was provided.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"422 ","pages":"Article 127131"},"PeriodicalIF":5.3,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437950","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Benzotriazole D–A–D isomeric dichroic dyes application to guest–host liquid crystal adjustable optical glasses

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-18 DOI: 10.1016/j.molliq.2025.127168

Jinhu Yuan , Shengbo Zhu , Jian Li , Lingchao Mo , Juanli Li , Yongliang Liu , Xiao Song , Minggang Hu , Zhongchen Yang , Boxin He

Dichroic dyes are favored in the field of smart windows by virtue of their excellent dimming properties. D–A–D dichroic dye molecules not only have good dichroic properties and photostability but also have good solubility in the host LC. In this study, we synthesized a series of D–A–D dichroic dye molecules with benzotriazole as an acceptor, discussed the effect of the symmetry of the methyl position on the parent nucleus on the dye properties, the optical properties of the dyes were modulated by introducing different electron donors at both ends of the mother nucleus. In addition, preparation of a guest/host mixture by dissolving guest dyes in the host LC and filling them into a LC cell, then the relationship between the dye structure and the dichroic properties of the devices was systematically investigated. The results showed that the absorption and emission spectra of the dyes with the methyl group in the symmetric position were red-shifted to different degrees, and the dichroic properties and photostability were better. Among which the UV–vis absorption wavelength and fluorescence emission wavelength of D44BNT-1 were the largest at 482 nm and 575 nm, respectively, and the dichroic properties of D5OBNT-1 was the best, with a dichroic ratio of 6.40. Meanwhile the color difference after 10 h of illumination had a small change, and the best photostability. These findings are of great significance for the development of new dichroic dyes.

二向色染料因其出色的调光性能而在智能窗户领域备受青睐。D-A-D 二向色染料分子不仅具有良好的二向色性和光稳定性，而且在宿主 LC 中具有良好的溶解性。本研究以苯并三唑为受体合成了一系列 D-A-D 二向色染料分子，探讨了母核上甲基位置的对称性对染料性质的影响，并通过在母核两端引入不同的电子供体对染料的光学性质进行了调控。此外，还通过将客体染料溶解在主LC中并填充到LC池中来制备客体/主体混合物，然后系统地研究了染料结构与器件的二色性之间的关系。结果表明，甲基位于对称位置的染料的吸收光谱和发射光谱都发生了不同程度的红移，其二色性和光稳定性更好。其中，D44BNT-1 的紫外可见吸收波长和荧光发射波长最大，分别为 482 nm 和 575 nm；D5OBNT-1 的二色性最好，二色性比为 6.40。同时，光照 10 小时后的色差变化较小，光稳定性最好。这些发现对开发新型二向色染料具有重要意义。

{"title":"Benzotriazole D–A–D isomeric dichroic dyes application to guest–host liquid crystal adjustable optical glasses","authors":"Jinhu Yuan , Shengbo Zhu , Jian Li , Lingchao Mo , Juanli Li , Yongliang Liu , Xiao Song , Minggang Hu , Zhongchen Yang , Boxin He","doi":"10.1016/j.molliq.2025.127168","DOIUrl":"10.1016/j.molliq.2025.127168","url":null,"abstract":"<div><div>Dichroic dyes are favored in the field of smart windows by virtue of their excellent dimming properties. D–A–D dichroic dye molecules not only have good dichroic properties and photostability but also have good solubility in the host LC. In this study, we synthesized a series of D–A–D dichroic dye molecules with benzotriazole as an acceptor, discussed the effect of the symmetry of the methyl position on the parent nucleus on the dye properties, the optical properties of the dyes were modulated by introducing different electron donors at both ends of the mother nucleus. In addition, preparation of a guest/host mixture by dissolving guest dyes in the host LC and filling them into a LC cell, then the relationship between the dye structure and the dichroic properties of the devices was systematically investigated. The results showed that the absorption and emission spectra of the dyes with the methyl group in the symmetric position were red-shifted to different degrees, and the dichroic properties and photostability were better. Among which the UV–vis absorption wavelength and fluorescence emission wavelength of <strong>D44BNT-1</strong> were the largest at 482 nm and 575 nm, respectively, and the dichroic properties of <strong>D5OBNT-1</strong> was the best, with a dichroic ratio of 6.40. Meanwhile the color difference after 10 h of illumination had a small change, and the best photostability. These findings are of great significance for the development of new dichroic dyes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"422 ","pages":"Article 127168"},"PeriodicalIF":5.3,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Electrodeposition of Ni–W alloy corrosion-resistant coating from choline chloride-urea: Experimental Investigations and DFT calculations

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-17 DOI: 10.1016/j.molliq.2025.127188

Haoling Huo , Jilong Li , Jie Li , Lin Cao , Yingfei Yang , Junjie Yang , Pan Ren , Xu-Sheng Yang , Wei Li , Qiwei Wang , Peng Zhang

NiW alloy is a potential and economical corrosion-resistant material, however, hydrogen evolution and its negative effects are still not satisfactory when co-electrodeposition in an aqueous electrolyte. The purpose of this work was to create a uniform NiW coating by electroplating with a non-toxic solution of choline chloride-Urea eutectic (1ChCl:2Urea). Based on theoretical calculations and experimental results, it has been demonstrated that the 1ChCl:2Urea electrolyte exhibits a higher binding energy and stability, which limits the evolution of hydrogen on the electrode surface. A 3.5% NaCl solution was used to investigate the corrosion resistance of NiW alloys by Tafel polarization and electrochemical impedance spectroscopy. As a result of the improved uniformity of the coating prepared by the ionic liquid electrolyte, the NiW alloy coating exhibits excellent corrosion resistance. The results are beneficial to improve the NiW alloy co-deposition process to prepare a high-performance NiW alloy coating. By extending the application scope of green solvents to corrosion-resistant coatings, this study offers a green solution to the issue.

{"title":"Electrodeposition of Ni–W alloy corrosion-resistant coating from choline chloride-urea: Experimental Investigations and DFT calculations","authors":"Haoling Huo , Jilong Li , Jie Li , Lin Cao , Yingfei Yang , Junjie Yang , Pan Ren , Xu-Sheng Yang , Wei Li , Qiwei Wang , Peng Zhang","doi":"10.1016/j.molliq.2025.127188","DOIUrl":"10.1016/j.molliq.2025.127188","url":null,"abstract":"<div><div>NiW alloy is a potential and economical corrosion-resistant material, however, hydrogen evolution and its negative effects are still not satisfactory when co-electrodeposition in an aqueous electrolyte. The purpose of this work was to create a uniform NiW coating by electroplating with a non-toxic solution of choline chloride-Urea eutectic (1ChCl:2Urea). Based on theoretical calculations and experimental results, it has been demonstrated that the 1ChCl:2Urea electrolyte exhibits a higher binding energy and stability, which limits the evolution of hydrogen on the electrode surface. A 3.5% NaCl solution was used to investigate the corrosion resistance of NiW alloys by Tafel polarization and electrochemical impedance spectroscopy. As a result of the improved uniformity of the coating prepared by the ionic liquid electrolyte, the NiW alloy coating exhibits excellent corrosion resistance. The results are beneficial to improve the NiW alloy co-deposition process to prepare a high-performance NiW alloy coating. By extending the application scope of green solvents to corrosion-resistant coatings, this study offers a green solution to the issue.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"422 ","pages":"Article 127188"},"PeriodicalIF":5.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Flotation separation of fluorite from calcite and quartz using 1-hydroxyoctane-1,1-bisphosphonic acid

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-15 DOI: 10.1016/j.molliq.2025.127169

Wei Xu , Fangfang Chen , Min Zhang , Feng Jiang , Jiaming Wang , Wenjing Zhang , Guan Peng , Jing Li , Kang Hu , Hongdong Yu

Sodium oleate (NaOl) is commonly regarded as a kind of collector with strong recovery ability for fluorite flotation. However, its limited selectivity for fluorite and gangue had affected the production of higher-grade fluorite. In this investigation, 1-hydroxyoctane-1,1-bisphosphonic acid (HOBA) was employed as a potential alternative, offering greater efficiency. Micro-floatation experiments confirmed that HOBA could offer better selectivity than NaOl. Moreover, the interaction mechanisms between HOBA or NaOl and the mineral surfaces of fluorite, calcite, and quartz were systematically studied during the flotation process. Contact angle, zeta potential analyses revealed stronger adsorption on fluorite by HOBA compared to calcite and quartz, which can be attributed to its superior selectivity. FTIR and XPS analyses indicate that this selectivity arises from the chemisorption of reagents on fluorite. DFT calculations further demonstrated that HOBA exhibited the stronger selective adsorption on fluorite than that on calcite and quartz surfaces compared to NaOl, due to its more binding sites, supporting IR and XPS results. Additionally, the electronic structure analysis implies that HOBA should is likely bonded to the mineral surfaces through chemisorption as ionic bonds.

{"title":"Flotation separation of fluorite from calcite and quartz using 1-hydroxyoctane-1,1-bisphosphonic acid","authors":"Wei Xu , Fangfang Chen , Min Zhang , Feng Jiang , Jiaming Wang , Wenjing Zhang , Guan Peng , Jing Li , Kang Hu , Hongdong Yu","doi":"10.1016/j.molliq.2025.127169","DOIUrl":"10.1016/j.molliq.2025.127169","url":null,"abstract":"<div><div>Sodium oleate (NaOl) is commonly regarded as a kind of collector with strong recovery ability for fluorite flotation. However, its limited selectivity for fluorite and gangue had affected the production of higher-grade fluorite. In this investigation, 1-hydroxyoctane-1,1-bisphosphonic acid (HOBA) was employed as a potential alternative, offering greater efficiency. Micro-floatation experiments confirmed that HOBA could offer better selectivity than NaOl. Moreover, the interaction mechanisms between HOBA or NaOl and the mineral surfaces of fluorite, calcite, and quartz were systematically studied during the flotation process. Contact angle, zeta potential analyses revealed stronger adsorption on fluorite by HOBA compared to calcite and quartz, which can be attributed to its superior selectivity. FTIR and XPS analyses indicate that this selectivity arises from the chemisorption of reagents on fluorite. DFT calculations further demonstrated that HOBA exhibited the stronger selective adsorption on fluorite than that on calcite and quartz surfaces compared to NaOl, due to its more binding sites, supporting IR and XPS results. Additionally, the electronic structure analysis implies that HOBA should is likely bonded to the mineral surfaces through chemisorption as ionic bonds.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127169"},"PeriodicalIF":5.3,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Molecular dynamics simulations coupled with machine learning for investigating thermophysical properties of binary surrogate aviation kerosene

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-15 DOI: 10.1016/j.molliq.2025.127170

Lingxian Liao , Mengxin Yang , Yuyue Gao , Longhui Cheng , Haisheng Ren

During the scramjet regenerative cooling, aviation kerosene in a supercritical state exhibits thermophysical properties that differ significantly from those at ambient conditions. Since n-decane and n-propylcyclohexane are commonly used as surrogate fuels, understanding their thermophysical properties is essential for practical applications. This study employs equilibrium state molecular dynamics (EMD) simulations with TraPPE-UA and OPLS force fields to investigate key properties of density, thermal conductivity and viscosity for both pure component and their mixtures. The results indicate that TraPPE-UA accurately simulates density and thermal conductivity, while OPLS provides superior viscosity predictions. Machine learning techniques based on MD simulation outcomes demonstrate a strong ability to predict thermophysical properties, significantly reducing simulation time. The study further examines temperature-driven molecular structural changes, revealing that molecular distortions hinder heat transfer, while increased molecular spacing facilitates flow and reduces viscosity. This work provides an effective approach for studying the thermophysical properties of aviation kerosene.

{"title":"Molecular dynamics simulations coupled with machine learning for investigating thermophysical properties of binary surrogate aviation kerosene","authors":"Lingxian Liao , Mengxin Yang , Yuyue Gao , Longhui Cheng , Haisheng Ren","doi":"10.1016/j.molliq.2025.127170","DOIUrl":"10.1016/j.molliq.2025.127170","url":null,"abstract":"<div><div>During the scramjet regenerative cooling, aviation kerosene in a supercritical state exhibits thermophysical properties that differ significantly from those at ambient conditions. Since <em>n</em>-decane and <em>n</em>-propylcyclohexane are commonly used as surrogate fuels, understanding their thermophysical properties is essential for practical applications. This study employs equilibrium state molecular dynamics (EMD) simulations with TraPPE-UA and OPLS force fields to investigate key properties of density, thermal conductivity and viscosity for both pure component and their mixtures. The results indicate that TraPPE-UA accurately simulates density and thermal conductivity, while OPLS provides superior viscosity predictions. Machine learning techniques based on MD simulation outcomes demonstrate a strong ability to predict thermophysical properties, significantly reducing simulation time. The study further examines temperature-driven molecular structural changes, revealing that molecular distortions hinder heat transfer, while increased molecular spacing facilitates flow and reduces viscosity. This work provides an effective approach for studying the thermophysical properties of aviation kerosene.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127170"},"PeriodicalIF":5.3,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143428254","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Study of a low-damage and efficient-imbibition fracturing fluid for tight oil fracturing-oil displacement integration

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-15 DOI: 10.1016/j.molliq.2025.127154

Quanhang Wang , Jincheng Mao , Jinzhou Zhao , Yanshan Guo , Yvxing Zhang , Jinhua Mao , Zhangxing Chen , Dandan Su , Jianfei Cui , Zhimeng Song , Xu Ping , Shuhui Zhang

Traditional hydraulic fracturing techniques have long been criticized for their deficiencies, including low recovery efficiency, rapid production decline and complex processes. In order to overcome these shortcomings, fracturing-oil displacement integration has been proposed and attracted great attention in the past few years. In this study, a novel hydrophobically associating polymer (HETP) was synthesized and used as an additive to develop a low-damage and high-efficiency imbibition fracturing fluid that meets the fracturing fluid requirements in fracturing-oil displacement integration. A series of experiments were conducted to systematically study and evaluate the properties of the HETP fracturing fluid, including rheology, shear recovery, proppant transport capacity, gel-breaking performance, oil imbibition efficiency, and formation damage rate. The rheology test results showed that the viscosity retention rate of the fracturing fluid was 100.44% at 100℃. The performance tests demonstrated that the HETP fracturing fluid exhibited superior shear recovery and proppant transport capabilities. The evaluations of the broken fluids showed that the HETP fracturing fluids can effectively alter formation wettability, and can promote oil-washing efficiency and emulsifying ability. The spontaneous imbibition test results showed that the broken HETP fracturing fluid exhibited excellent general performance, with a low formation permeability loss of 8.12% and a high imbibition enhanced oil recovery (IEOR) rate of 36.4%, surpassing other molecular fracturing fluids. The oil recovery mechanisms of the HETP factoring fluid are also discussed in details, implying that HETP has enormous potential for future tight oil development.

{"title":"Study of a low-damage and efficient-imbibition fracturing fluid for tight oil fracturing-oil displacement integration","authors":"Quanhang Wang , Jincheng Mao , Jinzhou Zhao , Yanshan Guo , Yvxing Zhang , Jinhua Mao , Zhangxing Chen , Dandan Su , Jianfei Cui , Zhimeng Song , Xu Ping , Shuhui Zhang","doi":"10.1016/j.molliq.2025.127154","DOIUrl":"10.1016/j.molliq.2025.127154","url":null,"abstract":"<div><div>Traditional hydraulic fracturing techniques have long been criticized for their deficiencies, including low recovery efficiency, rapid production decline and complex processes. In order to overcome these shortcomings, fracturing-oil displacement integration has been proposed and attracted great attention in the past few years. In this study, a novel hydrophobically associating polymer (HETP) was synthesized and used as an additive to develop a low-damage and high-efficiency imbibition fracturing fluid that meets the fracturing fluid requirements in fracturing-oil displacement integration. A series of experiments were conducted to systematically study and evaluate the properties of the HETP fracturing fluid, including rheology, shear recovery, proppant transport capacity, gel-breaking performance, oil imbibition efficiency, and formation damage rate. The rheology test results showed that the viscosity retention rate of the fracturing fluid was 100.44% at 100℃. The performance tests demonstrated that the HETP fracturing fluid exhibited superior shear recovery and proppant transport capabilities. The evaluations of the broken fluids showed that the HETP fracturing fluids can effectively alter formation wettability, and can promote oil-washing efficiency and emulsifying ability. The spontaneous imbibition test results showed that the broken HETP fracturing fluid exhibited excellent general performance, with a low formation permeability loss of 8.12% and a high imbibition enhanced oil recovery (IEOR) rate of 36.4%, surpassing other molecular fracturing fluids. The oil recovery mechanisms of the HETP factoring fluid are also discussed in details, implying that HETP has enormous potential for future tight oil development.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127154"},"PeriodicalIF":5.3,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143428255","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Evaluation of novel microemulsions and microemulgels containing herbal oils as skin care and topical drug delivery systems for celecoxib

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-15 DOI: 10.1016/j.molliq.2025.127163

Nesa Ghorbani , Alireza Salabat

This research is a contribution of our previous works aim to introducing and developing of eco-friendly microemulsion drug delivery systems based on herbal oils for poorly soluble celecoxib drug. Since the antioxidant properties of both herbal oils and celecoxib have been proven, the synergistic effect of the proposed formulations containing sunflower, sesame, and olive oils has been investigated. In order to introduce suitable formulations, pseudo-ternary phase diagrams of the systems containing surfactant/cosurfactant of Tween 80/ethanol and three mentioned herbal oils were constructed. Then, four different formulations were prepared and some of their physicochemical properties such as electrical conductivity, viscosity, density, refractive index, surface tension, and pH were measured. The size and morphology of the microemulsion systems were determined using dynamic light scattering and transmission electron microscope. The results showed spherical nanoparticles of oil-in-water microemulsion with low polydispersity index. Skin permeation and accumulation of celecoxib for the microemulsion as well as their microemulgel formulations have been evaluated during 24 h at 37 °C. The permeation kinetics of all formulations was also investigated with different models, which Higuchi and Korsmeyer-Peppas models showed better correlation. On the other hand, investigated antioxidant activity of three types of microemulsions and microemulgels without and with celecoxib, interestingly, indicated the synergistic effect of oil and celecoxib. It is also verified that formulations containing olive oil has significantly higher antioxidant activity compared to the other two oils. Finally, the sun protection factor was evaluated for all formulations, demonstrating a good potential to prevent the harmful effects of ultraviolet rays.

{"title":"Evaluation of novel microemulsions and microemulgels containing herbal oils as skin care and topical drug delivery systems for celecoxib","authors":"Nesa Ghorbani , Alireza Salabat","doi":"10.1016/j.molliq.2025.127163","DOIUrl":"10.1016/j.molliq.2025.127163","url":null,"abstract":"<div><div>This research is a contribution of our previous works aim to introducing and developing of eco-friendly microemulsion drug delivery systems based on herbal oils for poorly soluble celecoxib drug. Since the antioxidant properties of both herbal oils and celecoxib have been proven, the synergistic effect of the proposed formulations containing sunflower, sesame, and olive oils has been investigated. In order to introduce suitable formulations, pseudo-ternary phase diagrams of the systems containing surfactant/cosurfactant of Tween 80/ethanol and three mentioned herbal oils were constructed. Then, four different formulations were prepared and some of their physicochemical properties such as electrical conductivity, viscosity, density, refractive index, surface tension, and pH were measured. The size and morphology of the microemulsion systems were determined using dynamic light scattering and transmission electron microscope. The results showed spherical nanoparticles of oil-in-water microemulsion with low polydispersity index. Skin permeation and accumulation of celecoxib for the microemulsion as well as their microemulgel formulations have been evaluated during 24 h at 37 °C. The permeation kinetics of all formulations was also investigated with different models, which Higuchi and Korsmeyer-Peppas models showed better correlation. On the other hand, investigated antioxidant activity of three types of microemulsions and microemulgels without and with celecoxib, interestingly, indicated the synergistic effect of oil and celecoxib. It is also verified that formulations containing olive oil has significantly higher antioxidant activity compared to the other two oils. Finally, the sun protection factor was evaluated for all formulations, demonstrating a good potential to prevent the harmful effects of ultraviolet rays.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127163"},"PeriodicalIF":5.3,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis and characterization of low-cost Moroccan pozzolan-alginate adsorbents for methylene blue removal from water: Kinetics and mechanism

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-15 DOI: 10.1016/j.molliq.2025.127162

Nadia Bougdour , Idriss Bakas , Abdulrahman Bin Jumah , Imran Ali , Tonni Agustiono Kurniawan , Ali Assabbane

Water contamination due to methylene blue (MB) is a world-wide problem and needs attention by developing good adsorption methods. Consequently, novel inexpensive adsorbents were prepared using Moroccan Pozzolan i.e. Pozzolan Laayoune (PZL) powder, Pozzolan Timahdite (PZT) powder, Pozzolan Laayoune Alginate beads (PZLA-beads), and Pozzolan Timahdite Alginate beads (PZTA-beads). These materials were characterized using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), X-ray fluorescence (XRF), scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM-EDX), point of zero charge (pHpzc), and Brunauer-Emmett-Teller (BET). These adsorbents were used for the removal of MB from water. The data fitted well to the Langmuir model with maximum adsorption capacities (q_max) of 80, 91.73, 62.11, and 67.11 mg/g for PZL powder, PZLA-beads, PZT powder, and PZTA-beads, respectively with pseudo-second-order kinetics. Furthermore, Moroccan pozzolan beads (PZLA-beads) were tested for the treatment of real textile effluents; showing complete removal of MB. The desorption studies demonstrated that the pozzolan-based adsorbents acted as a regenerative, and reusable sorbent. The results indicated that Moroccan pozzolan-based adsorbents may be recommended for the treatment of textile wastewater containing MB dye.

{"title":"Synthesis and characterization of low-cost Moroccan pozzolan-alginate adsorbents for methylene blue removal from water: Kinetics and mechanism","authors":"Nadia Bougdour , Idriss Bakas , Abdulrahman Bin Jumah , Imran Ali , Tonni Agustiono Kurniawan , Ali Assabbane","doi":"10.1016/j.molliq.2025.127162","DOIUrl":"10.1016/j.molliq.2025.127162","url":null,"abstract":"<div><div>Water contamination due to methylene blue (MB) is a world-wide problem and needs attention by developing good adsorption methods. Consequently, novel inexpensive adsorbents were prepared using Moroccan Pozzolan <em>i.e.</em> Pozzolan Laayoune (PZL) powder, Pozzolan Timahdite (PZT) powder, Pozzolan Laayoune Alginate beads (PZLA-beads), and Pozzolan Timahdite Alginate beads (PZTA-beads). These materials were characterized using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), X-ray fluorescence (XRF), scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM-EDX), point of zero charge (pHpzc), and Brunauer-Emmett-Teller (BET). These adsorbents were used for the removal of MB from water. The data fitted well to the Langmuir model with maximum adsorption capacities (q<sub>max</sub>) of 80, 91.73, 62.11, and 67.11 mg/g for PZL powder, PZLA-beads, PZT powder, and PZTA-beads, respectively with pseudo-second-order kinetics. Furthermore, Moroccan pozzolan beads (PZLA-beads) were tested for the treatment of real textile effluents; showing complete removal of MB. The desorption studies demonstrated that the pozzolan-based adsorbents acted as a regenerative, and reusable sorbent. The results indicated that Moroccan pozzolan-based adsorbents may be recommended for the treatment of textile wastewater containing MB dye.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"422 ","pages":"Article 127162"},"PeriodicalIF":5.3,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437861","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Improvement of anti-inflammation performance in the form of inclusion complexes of ethyl-(2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carbonyl)glycine with β-cyclodextrin

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-15 DOI: 10.1016/j.molliq.2025.127167

Rajaram Rajamohan , Samikannu Prabu , Agilan Balupillai , Kuppusamy Murugavel , Fatiha Madi , Nouar Leila , Chandramohan Govindasamy , Seho Sun

The demand for drugs that are highly soluble, non-toxic, safe, and biocompatible has been steadily increasing, particularly for human use. Despite advances in synthetic chemistry, solubility remains a major challenge for many drug-based organic molecules. One effective solution to this problem is the formation of inclusion complexes (ICs) with cyclodextrins (CDs). In this study, we report the development of an inclusion complex between ethyl-(2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carbonyl)glycine (CyMTGlyAc) and β-cyclodextrin (βCD). Complex formation is confirmed through shifts in absorbance and fluorescence intensities, indicating a 1:1 stoichiometric ratio between the guest and the host. Importantly, the solubility of CyMTGlyAc is significantly enhanced upon complexation with βCD. Proton NMR and ROESY analyses reveal that the phenyl ring of CyMTGlyAc remains outside the βCD cavity, while the amide and ethyl groups are encapsulated within it. Natural Bond Orbital (NBO) calculations further support the complex’s formation, showing two energetically favorable orientations. Cell viability assays demonstrate that the improved solubility of the CyMTGlyAc:βCD complex increases its bioavailability without inducing significant toxicity to normal cells. Additionally, the anti-inflammatory properties of CyMTGlyAc are markedly enhanced in the complexed form, with western blot assays confirming improved delivery and therapeutic efficacy. These findings highlight the potential of CyMTGlyAc:βCD inclusion complexes to not only improve the solubility and stability of bioactive compounds but also enhance their therapeutic performance, making them a promising approach for pharmaceutical applications.

{"title":"Improvement of anti-inflammation performance in the form of inclusion complexes of ethyl-(2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carbonyl)glycine with β-cyclodextrin","authors":"Rajaram Rajamohan , Samikannu Prabu , Agilan Balupillai , Kuppusamy Murugavel , Fatiha Madi , Nouar Leila , Chandramohan Govindasamy , Seho Sun","doi":"10.1016/j.molliq.2025.127167","DOIUrl":"10.1016/j.molliq.2025.127167","url":null,"abstract":"<div><div>The demand for drugs that are highly soluble, non-toxic, safe, and biocompatible has been steadily increasing, particularly for human use. Despite advances in synthetic chemistry, solubility remains a major challenge for many drug-based organic molecules. One effective solution to this problem is the formation of inclusion complexes (ICs) with cyclodextrins (CDs). In this study, we report the development of an inclusion complex between ethyl-(2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carbonyl)glycine (CyMTGlyAc) and β-cyclodextrin (βCD). Complex formation is confirmed through shifts in absorbance and fluorescence intensities, indicating a 1:1 stoichiometric ratio between the guest and the host. Importantly, the solubility of CyMTGlyAc is significantly enhanced upon complexation with βCD. Proton NMR and ROESY analyses reveal that the phenyl ring of CyMTGlyAc remains outside the βCD cavity, while the amide and ethyl groups are encapsulated within it. Natural Bond Orbital (NBO) calculations further support the complex’s formation, showing two energetically favorable orientations. Cell viability assays demonstrate that the improved solubility of the CyMTGlyAc:βCD complex increases its bioavailability without inducing significant toxicity to normal cells. Additionally, the anti-inflammatory properties of CyMTGlyAc are markedly enhanced in the complexed form, with western blot assays confirming improved delivery and therapeutic efficacy. These findings highlight the potential of CyMTGlyAc:βCD inclusion complexes to not only improve the solubility and stability of bioactive compounds but also enhance their therapeutic performance, making them a promising approach for pharmaceutical applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"422 ","pages":"Article 127167"},"PeriodicalIF":5.3,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437859","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Vapor–liquid equilibrium behavior and quantum chemical calculations for bioethanol + water + choline chloride:urea + potassium acetate

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-13 DOI: 10.1016/j.molliq.2025.127144

Yong Peng , Mingcan Chen , Chenchen Wang

Extractive distillation is an effective method for separating azeotropic mixtures, and its success depends on the careful selection of distillation entrainers. Recently, deep eutectic solvents (DESs) have emerged as a novel and environmentally friendly class of entrainers. However, most research has focused on on pure DES entrainers. Developing new DESs remains a challenging task that requires significant time to identify suitable components and mixing ratios that form low freezing points. In this study, the well-known azeotropic mixture of biomass fuel ethanol and water was used as the model system. The distillation efficiency of the pure DES (choline chloride:urea 1:2, mol/mol) was significantly enhanced by adding just 5 wt% potassium acetate, leading to a 40 % reduction in the usage of single DES. It was found that increasing the hybrid entrainer content from 0 to 34.8 wt% significantly raised the relative volatility of ethanol/water mixture near the azeotropic point from 0.99 to 3.29. To gain a deeper understanding of ethanol/water separation across the entire concentration range, the pseudobinary and pseudoternary vapor–liquid equilibria (VLE) of the ethanol/water + hybrid entrainer system were investigated, and the binary energy parameters of the Non-Random-Two-Liquid (NRTL) model were regressed. Lastly, quantum chemical calculations of the separation mechanism were conducted, covering several aspects: geometry optimizations of the individual components and complexes, electrostatic potential calculations, interaction energy assessments, analysis of hydrogen-bond donors and acceptors, examination of the location and bond lengths of intermolecular hydrogen bonds, evaluation of the influence on vibrational frequencies, and natural bond orbital analysis (NBO).

{"title":"Vapor–liquid equilibrium behavior and quantum chemical calculations for bioethanol + water + choline chloride:urea + potassium acetate","authors":"Yong Peng , Mingcan Chen , Chenchen Wang","doi":"10.1016/j.molliq.2025.127144","DOIUrl":"10.1016/j.molliq.2025.127144","url":null,"abstract":"<div><div>Extractive distillation is an effective method for separating azeotropic mixtures, and its success depends on the careful selection of distillation entrainers. Recently, deep eutectic solvents (DESs) have emerged as a novel and environmentally friendly class of entrainers. However, most research has focused on on pure DES entrainers. Developing new DESs remains a challenging task that requires significant time to identify suitable components and mixing ratios that form low freezing points. In this study, the well-known azeotropic mixture of biomass fuel ethanol and water was used as the model system. The distillation efficiency of the pure DES (choline chloride:urea 1:2, mol/mol) was significantly enhanced by adding just 5 wt% potassium acetate, leading to a 40 % reduction in the usage of single DES. It was found that increasing the hybrid entrainer content from 0 to 34.8 wt% significantly raised the relative volatility of ethanol/water mixture near the azeotropic point from 0.99 to 3.29. To gain a deeper understanding of ethanol/water separation across the entire concentration range, the pseudobinary and pseudoternary vapor–liquid equilibria (VLE) of the ethanol/water + hybrid entrainer system were investigated, and the binary energy parameters of the Non-Random-Two-Liquid (NRTL) model were regressed. Lastly, quantum chemical calculations of the separation mechanism were conducted, covering several aspects: geometry optimizations of the individual components and complexes, electrostatic potential calculations, interaction energy assessments, analysis of hydrogen-bond donors and acceptors, examination of the location and bond lengths of intermolecular hydrogen bonds, evaluation of the influence on vibrational frequencies, and natural bond orbital analysis (NBO).</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127144"},"PeriodicalIF":5.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143436384","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0