Pub Date : 2025-12-05DOI: 10.1016/j.molliq.2025.129099
Xinxiang Shu , Nengxiang Wu , Yan Liu , Leilei Liu , Zhijian Tan
This study developed a novel extraction system combining deep eutectic solvents (DESs) with amine/water-based CO2-responsive switchable hydrophilicity solvent (SHS) under ultrasound assistance, achieving highly efficient extraction and separation of flavonoids from Citrus seeds. Through systematic solvent screening, the optimal composite system was established as triethylamine/DESs/H2O (10:5:5, v/v/v) with a DESs molar ratio 1:2 of betaine and glycerol. The maximum extraction yields of naringin (0.517 mg/g) and hesperidin (0.595 mg/g) were obtained under the optimal conditions: 45 °C ultrasonic extraction for 20 min with a solid-liquid ratio of 1:30 g/mL, demonstrating significantly superior efficiency compared to the triethylamine/H2O system. Moreover, the top-phase triethylamine was recovered at about 80 % and reused for 20 cycles without loss of extraction efficiency; the residual triethylamine in the bottom-phase extract was 0.7 mg/mL. Furthermore, the extraction efficiency of the triethylamine/DESs/H2O system in the biphasic state is significantly higher than that in the monophasic state. The CO2 response time of the triethylamine/water system was significantly extended by the incorporation of DESs, showing a strong dependence on DESs concentration. Antioxidant assays revealed remarkable radical scavenging capacity of 50-fold diluted extracts, showing 75.08 % DPPH (9.85 μg/mL vitamin C equivalent) and 100 % ABTS (9.89 μg/mL vitamin C equivalent) scavenging rates. This work not only provides an efficient strategy for natural flavonoid extraction but also offers a technical foundation for valorizing citrus processing byproducts.
{"title":"A novel CO2-responsive switchable hydrophilicity solvent/deep eutectic solvent system for integrated extraction and separation of flavonoids from Citrus seeds","authors":"Xinxiang Shu , Nengxiang Wu , Yan Liu , Leilei Liu , Zhijian Tan","doi":"10.1016/j.molliq.2025.129099","DOIUrl":"10.1016/j.molliq.2025.129099","url":null,"abstract":"<div><div>This study developed a novel extraction system combining deep eutectic solvents (DESs) with amine/water-based CO<sub>2</sub>-responsive switchable hydrophilicity solvent (SHS) under ultrasound assistance, achieving highly efficient extraction and separation of flavonoids from <em>Citrus</em> seeds. Through systematic solvent screening, the optimal composite system was established as triethylamine/DESs/H<sub>2</sub>O (10:5:5, <em>v</em>/v/v) with a DESs molar ratio 1:2 of betaine and glycerol. The maximum extraction yields of naringin (0.517 mg/g) and hesperidin (0.595 mg/g) were obtained under the optimal conditions: 45 °C ultrasonic extraction for 20 min with a solid-liquid ratio of 1:30 g/mL, demonstrating significantly superior efficiency compared to the triethylamine/H<sub>2</sub>O system. Moreover, the top-phase triethylamine was recovered at about 80 % and reused for 20 cycles without loss of extraction efficiency; the residual triethylamine in the bottom-phase extract was 0.7 mg/mL. Furthermore, the extraction efficiency of the triethylamine/DESs/H<sub>2</sub>O system in the biphasic state is significantly higher than that in the monophasic state. The CO<sub>2</sub> response time of the triethylamine/water system was significantly extended by the incorporation of DESs, showing a strong dependence on DESs concentration. Antioxidant assays revealed remarkable radical scavenging capacity of 50-fold diluted extracts, showing 75.08 % DPPH (9.85 μg/mL vitamin C equivalent) and 100 % ABTS (9.89 μg/mL vitamin C equivalent) scavenging rates. This work not only provides an efficient strategy for natural flavonoid extraction but also offers a technical foundation for valorizing citrus processing byproducts.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"442 ","pages":"Article 129099"},"PeriodicalIF":5.2,"publicationDate":"2025-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735532","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}
Pub Date : 2025-12-05DOI: 10.1016/j.molliq.2025.129082
Amna Islam , Zia Ul Haq Khan , Maria Islam , Heba A. El-Sabban , Jee-Hyun Kang
Pharmaceutical contaminants have emerged as persistent and high-risk pollutants in aquatic environments due to their continuous discharge, low biodegradability, and incomplete removal by conventional treatment technologies. Their continuous consumption and discharge, along with the fact that most conventional treatment units cannot remove them effectively, have given rise to a situation where in even trace concentrations may occur long-term ecological and health hazards. From among the available techniques for treatment, adsorption has come out as efficient, versatile, and cost-effective. Among these, nanocomposite-based adsorbents are highly promising because of their large surface area, structural stability, and tunable surface chemistry for efficiently removing various pharmaceutical compounds. The nanocomposite demonstrated a remarkable adsorption capacity ranging from 185 to 30 mg/g, with an equilibrium contact time of just 25-30 min. Additionally, over 92 % of removal efficiency has consistently achieved even at higher pollutant concentration. Key mechanisms, such as electrostatic interactions, hydrogen bonding, and π-π stacking, are presented to explain their high adsorption efficiency. This review presents a critical overview of nanocomposite adsorbents for pharmaceutical remediation. Additionally, recent advances in simulation tools such as Density Functional Theory (DFT), Molecular Dynamics (MD), and Monte Carlo (MC) provide atomistic-level insights into adsorption pathways. These computational predictions complement experimental findings and accelerate the rational design of high-performance nanocomposite adsorbents for pharmaceutical removal. Nanocomposite adsorbents could provide a powerful, novel, sustainable solution for pharmaceutical wastewater treatment by improving aquatic ecosystem safety and reducing public health risks.
{"title":"Advanced nanocomposite materials for efficient adsorptive remediation of pharmaceutical pollutants in aquatic systems","authors":"Amna Islam , Zia Ul Haq Khan , Maria Islam , Heba A. El-Sabban , Jee-Hyun Kang","doi":"10.1016/j.molliq.2025.129082","DOIUrl":"10.1016/j.molliq.2025.129082","url":null,"abstract":"<div><div>Pharmaceutical contaminants have emerged as persistent and high-risk pollutants in aquatic environments due to their continuous discharge, low biodegradability, and incomplete removal by conventional treatment technologies. Their continuous consumption and discharge, along with the fact that most conventional treatment units cannot remove them effectively, have given rise to a situation where in even trace concentrations may occur long-term ecological and health hazards. From among the available techniques for treatment, adsorption has come out as efficient, versatile, and cost-effective. Among these, nanocomposite-based adsorbents are highly promising because of their large surface area, structural stability, and tunable surface chemistry for efficiently removing various pharmaceutical compounds. The nanocomposite demonstrated a remarkable adsorption capacity ranging from 185 to 30 mg/g, with an equilibrium contact time of just 25-30 min. Additionally, over 92 % of removal efficiency has consistently achieved even at higher pollutant concentration. Key mechanisms, such as electrostatic interactions, hydrogen bonding, and π-π stacking, are presented to explain their high adsorption efficiency. This review presents a critical overview of nanocomposite adsorbents for pharmaceutical remediation. Additionally, recent advances in simulation tools such as Density Functional Theory (DFT), Molecular Dynamics (MD), and Monte Carlo (MC) provide atomistic-level insights into adsorption pathways. These computational predictions complement experimental findings and accelerate the rational design of high-performance nanocomposite adsorbents for pharmaceutical removal. Nanocomposite adsorbents could provide a powerful, novel, sustainable solution for pharmaceutical wastewater treatment by improving aquatic ecosystem safety and reducing public health risks.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"442 ","pages":"Article 129082"},"PeriodicalIF":5.2,"publicationDate":"2025-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735999","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}
Pub Date : 2025-12-04DOI: 10.1016/j.molliq.2025.129089
P.A.N.S. Priyadharshana , Seung-Ho Hong , Sahul Hameed Syed Ali , Tian-Zi Shen , Jang-Kun Song
The designed assembly of anisotropic nanoparticles remains a major challenge in nanoscience. Electrical control of nanoparticle alignment is attractive due to its simplicity, but it suffers from the absence of a reversible driving mechanism due to weak elastic restoring force of colloidal liquid crystals (LCs). Here, we demonstrate electrical manipulation of two dimensional (2D) α‑zirconium phosphate (α-ZrP) colloidal LCs by combining field-induced normal anti-nematic reorientation with anomalous nematic reorientation. These orthogonal reorientations are achieved under high- and low-frequency fields, respectively, enabling dual-frequency control of nanoparticle alignment. Furthermore, by integrating UV-induced photopolymerization, we fabricate composite films embedded with precisely patterned alignments of 2D nanoparticles.
{"title":"Photopolymerization of field-induced patterned alignment of 2D nanoparticles in nano-colloidal liquid crystals","authors":"P.A.N.S. Priyadharshana , Seung-Ho Hong , Sahul Hameed Syed Ali , Tian-Zi Shen , Jang-Kun Song","doi":"10.1016/j.molliq.2025.129089","DOIUrl":"10.1016/j.molliq.2025.129089","url":null,"abstract":"<div><div>The designed assembly of anisotropic nanoparticles remains a major challenge in nanoscience. Electrical control of nanoparticle alignment is attractive due to its simplicity, but it suffers from the absence of a reversible driving mechanism due to weak elastic restoring force of colloidal liquid crystals (LCs). Here, we demonstrate electrical manipulation of two dimensional (2D) α‑zirconium phosphate (α-ZrP) colloidal LCs by combining field-induced normal anti-nematic reorientation with anomalous nematic reorientation. These orthogonal reorientations are achieved under high- and low-frequency fields, respectively, enabling dual-frequency control of nanoparticle alignment. Furthermore, by integrating UV-induced photopolymerization, we fabricate composite films embedded with precisely patterned alignments of 2D nanoparticles.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"441 ","pages":"Article 129089"},"PeriodicalIF":5.2,"publicationDate":"2025-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691897","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}
Pub Date : 2025-12-04DOI: 10.1016/j.molliq.2025.129074
Magda Alana Pompelli Manica , Mirian Cristina Enderle , Jardel Galina , Gabriel Tochetto , Cleuzir da Luz , Adriana Dervanoski
A novel adsorbent was produced from agro-industrial eggshell waste, calcined at 883 °C, and pelletized with sodium alginate. Pelletization increased the surface area tenfold (from 0.789 to 8.737 m2 g−1), producing a mesoporous structure (pore volume 0.029 cm3 g−1, average pore diameter 2.086 nm) and exposing calcium oxide sites with hydroxyl groups capable of interacting with glyphosate via ligand exchange and electrostatic mechanisms. Batch adsorption data followed the Sips isotherm, with a maximum capacity (qₘₐₓ) of 16.91 mg g−1. Fixed-bed column experiments at inlet concentrations of 80, 100, and 120 mg L−1 demonstrated maximum column capacities (Qmax) of 7.86, 9.54, and 8.49 mg g−1, and mass transfer zone lengths (δ) of 29.3–55.7 cm. Breakthrough curves were best described by the Chu–Hashim model, differentiating fast (kCH1) and slow (kCH2) adsorption phases, and showing an increase in adsorption capacity (q0) from 55.17 to 66.54 mg g−1 with higher influent concentrations. While HCl, NaOH, and CaCl2 were ineffective for desorption, 1.0 M EDTA achieved 100 % glyphosate removal; acidic conditions caused complete pellet dissolution. These findings indicate that eggshell-derived pellets provide a low-cost, sustainable, and regenerable adsorbent for glyphosate removal, combining efficient adsorption, potential for reuse, with promising prospects for future application in industrial-scale fixed-bed systems after further optimization.
{"title":"Novel eggshell-based pelletized adsorbent for glyphosate removal in batch reactor and fixed-bed column","authors":"Magda Alana Pompelli Manica , Mirian Cristina Enderle , Jardel Galina , Gabriel Tochetto , Cleuzir da Luz , Adriana Dervanoski","doi":"10.1016/j.molliq.2025.129074","DOIUrl":"10.1016/j.molliq.2025.129074","url":null,"abstract":"<div><div>A novel adsorbent was produced from agro-industrial eggshell waste, calcined at 883 °C, and pelletized with sodium alginate. Pelletization increased the surface area tenfold (from 0.789 to 8.737 m<sup>2</sup> g<sup>−1</sup>), producing a mesoporous structure (pore volume 0.029 cm<sup>3</sup> g<sup>−1</sup>, average pore diameter 2.086 nm) and exposing calcium oxide sites with hydroxyl groups capable of interacting with glyphosate via ligand exchange and electrostatic mechanisms. Batch adsorption data followed the Sips isotherm, with a maximum capacity (<em>qₘₐₓ</em>) of 16.91 mg g<sup>−1</sup>. Fixed-bed column experiments at inlet concentrations of 80, 100, and 120 mg L<sup>−1</sup> demonstrated maximum column capacities (<em>Q</em><sub><em>max</em></sub>) of 7.86, 9.54, and 8.49 mg g<sup>−1</sup>, and mass transfer zone lengths (<em>δ</em>) of 29.3–55.7 cm. Breakthrough curves were best described by the Chu–Hashim model, differentiating fast (<em>k</em><sub><em>CH1</em></sub>) and slow (<em>k</em><sub><em>CH2</em></sub>) adsorption phases, and showing an increase in adsorption capacity (<em>q</em><sub><em>0</em></sub>) from 55.17 to 66.54 mg g<sup>−1</sup> with higher influent concentrations. While HCl, NaOH, and CaCl<sub>2</sub> were ineffective for desorption, 1.0 M EDTA achieved 100 % glyphosate removal; acidic conditions caused complete pellet dissolution. These findings indicate that eggshell-derived pellets provide a low-cost, sustainable, and regenerable adsorbent for glyphosate removal, combining efficient adsorption, potential for reuse, with promising prospects for future application in industrial-scale fixed-bed systems after further optimization.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"442 ","pages":"Article 129074"},"PeriodicalIF":5.2,"publicationDate":"2025-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735942","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}
Pub Date : 2025-12-04DOI: 10.1016/j.molliq.2025.129086
R. Oliva-Mendoza , N. De La Cruz Félix , F.O. Sanchez-Varretti , P.M. Pasinetti , A.J. Ramirez-Pastor
This work examines multilayer adsorption of rigid and flexible -mers (rod-like molecules of variable length) on homogeneous lattice surfaces. A combination of theoretical models, Monte Carlo (MC) simulations, and experimental comparisons captures the complexity of the process. The models include multisite occupancy and allow bending or stretching, enabling diverse microscopic adsorption mechanisms. Adsorbed rods may: (a) form a monolayer directly above an underlying object (stack model); (b) form a monolayer atop previously adsorbed structures (brick model); or (c) adopt stretched/bent conformations to follow prior layer topography when neighboring sites are within lattice constants (flexible model). For the stack model, an exact analytical solution is obtained via statistical mechanics for finite and infinite layering. For the brick and flexible models, MC simulations are combined with a cluster-based approximation using exact enumeration of configurations in finite lattice cells. Comparison of adsorption isotherms with the Brunauer-Emmett-Teller (BET) model shows that both monolayer capacity () and the BET constant () strongly depend on molecular size and microscopic adsorption pathways. The results improve the accuracy of surface property characterization, a key factor in catalysis, materials science, and surface chemistry.
{"title":"Multilayer adsorption of rigid and flexible k-mers: Theoretical modeling, Monte Carlo simulations, and experimental validation","authors":"R. Oliva-Mendoza , N. De La Cruz Félix , F.O. Sanchez-Varretti , P.M. Pasinetti , A.J. Ramirez-Pastor","doi":"10.1016/j.molliq.2025.129086","DOIUrl":"10.1016/j.molliq.2025.129086","url":null,"abstract":"<div><div>This work examines multilayer adsorption of rigid and flexible <span><math><mi>k</mi></math></span>-mers (rod-like molecules of variable length) on homogeneous lattice surfaces. A combination of theoretical models, Monte Carlo (MC) simulations, and experimental comparisons captures the complexity of the process. The models include multisite occupancy and allow bending or stretching, enabling diverse microscopic adsorption mechanisms. Adsorbed rods may: (a) form a monolayer directly above an underlying object (<em>stack model</em>); (b) form a monolayer atop previously adsorbed structures (<em>brick model</em>); or (c) adopt stretched/bent conformations to follow prior layer topography when neighboring sites are within <span><math><msqrt><mn>2</mn></msqrt></math></span> lattice constants (<em>flexible model</em>). For the stack model, an exact analytical solution is obtained via statistical mechanics for finite and infinite layering. For the brick and flexible models, MC simulations are combined with a cluster-based approximation using exact enumeration of configurations in finite lattice cells. Comparison of adsorption isotherms with the Brunauer-Emmett-Teller (BET) model shows that both monolayer capacity (<span><math><msub><mi>v</mi><mi>m</mi></msub></math></span>) and the BET constant (<span><math><mi>c</mi></math></span>) strongly depend on molecular size and microscopic adsorption pathways. The results improve the accuracy of surface property characterization, a key factor in catalysis, materials science, and surface chemistry.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"442 ","pages":"Article 129086"},"PeriodicalIF":5.2,"publicationDate":"2025-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735535","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}
Pub Date : 2025-12-04DOI: 10.1016/j.molliq.2025.129083
Fei Sun, Song Gao, Yiming An, Yue Zhao, Yutan Shen, Jinhua Wang, Qingqian Zhuo, Chunlu Wang, Zhengqi Yu, Yumeng Chen, Xiaoping Fu
Microbial growth and metal corrosion are ubiquitous and adverse issues in water systems, yet developing a single agent to address both issues remains elusive. In this work, a series of allyl imidazolium ionic liquids tailored with tunable alkyl chains (AIM-C4 to AIM-C22) were synthesized simply in one step. Generally, those ionic liquids with longer alkyl chains exhibit better performances in bactericidal test, slime dispersion and corrosion inhibition. Among them, AIM-C16 was found to achieve over 99 % bacterial elimination at 1 mg/L (vs. dodecyldimethyl benzylammonium chloride requiring >20 mg/L), 97 % corrosion inhibition in 0.5 M H2SO4 and satisfactory slime dispersion, outperforming existing mono-functional ionic liquids. Comprehensive theoretical calculations were adopted to further understand the structure-function relationship, as well as the mechanisms between ionic liquid molecule and microbial membrane or metallic surface. This work provides a one-step synthesized and multi-functional ionic liquid to alleviate the annoying concerns in water systems, and enriches the understanding of molecular behaviors at interfaces.
微生物生长和金属腐蚀是水系统中普遍存在的不利问题，但开发一种单一的药剂来解决这两个问题仍然是难以捉摸的。本研究一步合成了一系列具有可调烷基链（AIM-C4至AIM-C22）的烯丙基咪唑离子液体。一般来说，烷基链较长的离子液体在杀菌、分散黏液和缓蚀方面表现出较好的性能。其中，AIM-C16在1 mg/L时的细菌去除率达到99%以上（相比之下，十二烷基二甲基氯化铵需要20 mg/L），在0.5 M H2SO4中具有97%的缓蚀性和良好的黏液分散性，优于现有的单功能离子液体。通过全面的理论计算，进一步了解离子液体分子与微生物膜或金属表面的结构-功能关系以及作用机理。这项工作提供了一种一步合成的多功能离子液体，减轻了水系统中令人烦恼的问题，丰富了对界面分子行为的理解。
{"title":"Multi-functional ionic liquid containing allyl imidazole exhibits bactericidal, slime dispersion and corrosion inhibition properties","authors":"Fei Sun, Song Gao, Yiming An, Yue Zhao, Yutan Shen, Jinhua Wang, Qingqian Zhuo, Chunlu Wang, Zhengqi Yu, Yumeng Chen, Xiaoping Fu","doi":"10.1016/j.molliq.2025.129083","DOIUrl":"10.1016/j.molliq.2025.129083","url":null,"abstract":"<div><div>Microbial growth and metal corrosion are ubiquitous and adverse issues in water systems, yet developing a single agent to address both issues remains elusive. In this work, a series of allyl imidazolium ionic liquids tailored with tunable alkyl chains (AIM-C4 to AIM-C22) were synthesized simply in one step. Generally, those ionic liquids with longer alkyl chains exhibit better performances in bactericidal test, slime dispersion and corrosion inhibition. Among them, AIM-C16 was found to achieve over 99 % bacterial elimination at 1 mg/L (vs. dodecyldimethyl benzylammonium chloride requiring >20 mg/L), 97 % corrosion inhibition in 0.5 M H<sub>2</sub>SO<sub>4</sub> and satisfactory slime dispersion, outperforming existing mono-functional ionic liquids. Comprehensive theoretical calculations were adopted to further understand the structure-function relationship, as well as the mechanisms between ionic liquid molecule and microbial membrane or metallic surface. This work provides a one-step synthesized and multi-functional ionic liquid to alleviate the annoying concerns in water systems, and enriches the understanding of molecular behaviors at interfaces.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"442 ","pages":"Article 129083"},"PeriodicalIF":5.2,"publicationDate":"2025-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735888","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}
Pub Date : 2025-12-04DOI: 10.1016/j.molliq.2025.129072
Praveen Kumar Muchinthala, Venkatramana Losetty
These days, very serious environmental issues have been noticed due to the widespread use of synthetic dyes for many industrial applications. The excessive use of dyes has resulted in significant water resource damage that leads to a negative impact on human health and the aquatic environment. Severe health problems are also caused by the emergence of drug-resistant bacteria brought on by the overuse of traditional antibiotics. To overcome these issues, the present study aims to determine the Copper oxide nanoparticles (CuO NPs) synthesized using Ipomoea Sagittifolia Burm.f plant extract and their biological and environmental applications. The synthesized NPs were characterized by various techniques. UV–visible, FTIR, XRD, DLS, SEM, EDX, and TEM techniques confirm the formation of crystalline and cubic-shaped CuO NPs with the size of 22.9 ± 4.6 nm. The optimization parameters such as metal concentration, pH and reaction time were determined. The antibacterial efficiency of NPs were tested against various strains. The experimental inhibition zones are found to be 17 ± 0.5, 12 ± 0.5, 16 ± 0.5, and 10 ± 0.5 mm at 30 μg/mL for Staphylococcus aureus, Streptococcus pyogenes, Klebsiella pneumoniae, and Escherichia coli, respectively. The anticancer action against A549 and MCF-7 cell lines shows 54.4 % and 60.5 % of inhibition at 100 μg/mL with IC50 of 54.43 μg/mL and 45.4 %, respectively. The antioxidant tendency of NPs was determined, cell inhibition of 55.27 ± 0.75 % with IC50 of 219.67 μg/mL was noticed at 250 μg/mL. The interactions between the antibacterial pathogeneses, anticancer cell lines, phytochemical and bio-mediated CuO NPs were analyzed by molecular docking computational study. The average binding energy between the protein and bioactive molecule was −4.78 Kcal/mol, and − 4.58 Kcal/mol for antibacterial, and anticancer cell lines, respectively. Furthermore, methylene blue dye degradation efficiency of CuO NPs by photocatalytic experiment was examined as 94.8 % within 105 min. The reactive species involvement in degradation mechanism was determined using the different scavengers. The reusability tendency of the catalyst was examined by 5 cycles within 105 min irradiation. Based on the findings, the green-synthesized CuO NPs provide a sustainable, stable and multifunctional action to industrial wastewater treatment and the catalyst is useful tool for treating a variety of bacterial and cancer diseases.
{"title":"Green synthesis, structural characterizations, enzyme inhibitory and photocatalytic dye degradation efficiency of multi-functional copper oxide nanoparticles by experimental and molecular docking methods","authors":"Praveen Kumar Muchinthala, Venkatramana Losetty","doi":"10.1016/j.molliq.2025.129072","DOIUrl":"10.1016/j.molliq.2025.129072","url":null,"abstract":"<div><div>These days, very serious environmental issues have been noticed due to the widespread use of synthetic dyes for many industrial applications. The excessive use of dyes has resulted in significant water resource damage that leads to a negative impact on human health and the aquatic environment. Severe health problems are also caused by the emergence of drug-resistant bacteria brought on by the overuse of traditional antibiotics. To overcome these issues, the present study aims to determine the Copper oxide nanoparticles (CuO NPs) synthesized using <em>Ipomoea Sagittifolia Burm.f</em> plant extract and their biological and environmental applications. The synthesized NPs were characterized by various techniques. UV–visible, FTIR, XRD, DLS, SEM, EDX, and TEM techniques confirm the formation of crystalline and cubic-shaped CuO NPs with the size of 22.9 ± 4.6 nm. The optimization parameters such as metal concentration, pH and reaction time were determined. The antibacterial efficiency of NPs were tested against various strains. The experimental inhibition zones are found to be 17 ± 0.5, 12 ± 0.5, 16 ± 0.5, and 10 ± 0.5 mm at 30 μg/mL for <em>Staphylococcus aureus, Streptococcus pyogenes</em>, <em>Klebsiella pneumoniae,</em> and <em>Escherichia coli,</em> respectively. The anticancer action against A549 and MCF-7 cell lines shows 54.4 % and 60.5 % of inhibition at 100 μg/mL with IC<sub>50</sub> of 54.43 μg/mL and 45.4 %, respectively. The antioxidant tendency of NPs was determined, cell inhibition of 55.27 ± 0.75 % with IC<sub>50</sub> of 219.67 μg/mL was noticed at 250 μg/mL. The interactions between the antibacterial pathogeneses, anticancer cell lines, phytochemical and bio-mediated CuO NPs were analyzed by molecular docking computational study. The average binding energy between the protein and bioactive molecule was −4.78 Kcal/mol, and − 4.58 Kcal/mol for antibacterial, and anticancer cell lines, respectively. Furthermore, methylene blue dye degradation efficiency of CuO NPs by photocatalytic experiment was examined as 94.8 % within 105 min. The reactive species involvement in degradation mechanism was determined using the different scavengers. The reusability tendency of the catalyst was examined by 5 cycles within 105 min irradiation. Based on the findings, the green-synthesized CuO NPs provide a sustainable, stable and multifunctional action to industrial wastewater treatment and the catalyst is useful tool for treating a variety of bacterial and cancer diseases.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"441 ","pages":"Article 129072"},"PeriodicalIF":5.2,"publicationDate":"2025-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691810","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}
The search for more efficient routes to clean water and low-carbon gas separations has renewed attention toward graphene-based membranes, particularly as traditional polymeric systems approach their intrinsic performance limits. Graphene and related two-dimensional derivatives provide an unusual combination of atomic-scale thickness, mechanical robustness, and chemically adaptable pore environments, making them promising candidates for applications that require both rapid transport and strict molecular discrimination. Over the past decade, molecular dynamics (MD) simulations have been instrumental in resolving how water and gas molecules interact with graphene pores and layered structures at the atomic level. In parallel, machine-learning (ML) techniques have begun to influence membrane research by assisting in property prediction, guiding design choices, and enabling the exploration of large structural spaces that are otherwise inaccessible through simulations alone. In this review, we draw together recent developments where MD and ML inform one another, with a focus on desalination and gas separation performance, pore-size engineering, chemical functionalization, multilayer configurations, and the influence of operating conditions. Particular attention is given to how ML models can complement MD by identifying structure–property trends and navigating the typical permeability–selectivity constraints faced by membrane materials. The discussion also outlines the present advantages and limitations of MD–ML integration, as well as the key challenges that must be overcome before computational discoveries translate reliably into scalable membrane technologies.
{"title":"Graphene-Based Membranes for Water Desalination and Gas Separation: A Review of Advances in Molecular Dynamics and Machine Learning Approaches","authors":"Narges Vafa , Ravil Ashirmametov , Farrokh Yousefi , Macdonald Chinyere Sunday , Stephen Uma-Oji , Amir Hamed Mashhadzadeh , Konstantinos Kostas , Siamac Fazli","doi":"10.1016/j.molliq.2025.129092","DOIUrl":"10.1016/j.molliq.2025.129092","url":null,"abstract":"<div><div>The search for more efficient routes to clean water and low-carbon gas separations has renewed attention toward graphene-based membranes, particularly as traditional polymeric systems approach their intrinsic performance limits. Graphene and related two-dimensional derivatives provide an unusual combination of atomic-scale thickness, mechanical robustness, and chemically adaptable pore environments, making them promising candidates for applications that require both rapid transport and strict molecular discrimination. Over the past decade, molecular dynamics (MD) simulations have been instrumental in resolving how water and gas molecules interact with graphene pores and layered structures at the atomic level. In parallel, machine-learning (ML) techniques have begun to influence membrane research by assisting in property prediction, guiding design choices, and enabling the exploration of large structural spaces that are otherwise inaccessible through simulations alone. In this review, we draw together recent developments where MD and ML inform one another, with a focus on desalination and gas separation performance, pore-size engineering, chemical functionalization, multilayer configurations, and the influence of operating conditions. Particular attention is given to how ML models can complement MD by identifying structure–property trends and navigating the typical permeability–selectivity constraints faced by membrane materials. The discussion also outlines the present advantages and limitations of MD–ML integration, as well as the key challenges that must be overcome before computational discoveries translate reliably into scalable membrane technologies.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"442 ","pages":"Article 129092"},"PeriodicalIF":5.2,"publicationDate":"2025-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145693321","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}
Pub Date : 2025-12-03DOI: 10.1016/j.molliq.2025.129077
Liliana Piñon-Gómez, Víctor E. Luján-Torres, Néstor Gutiérrez-Méndez, Pedro Palomares-Báez, Martha Y. Leal-Ramos, María R. Peralta-Pérez, Luz-María Rodríguez-Valdez
This study aimed to explore the use of food-grade (F-G), alcohol-free microemulsions (MEMs) as an alternative, low-cost, and low-energy method for solubilizing low-polar flavonoids and reducing their heat and photo-degradation. To achieve this, quercetin and rutin were incorporated into various F-G MEMs, formulated with water (60–98 %), surfactants (1–10 %), and lipids (1–4 %). Quercetin and rutin were fully and easily solubilized in the F-G MEMs at concentrations twice their water solubility (0.4 mM). When the flavonoids dissolved in ethanol were heated (100 °C for 5 min) and exposed to UV-A light (for 10 min), their antioxidant activity decreased significantly (∼20 %). However, after the same treatments, the rutin and quercetin solubilized in F-G MEMs showed only a marginal reduction in their antioxidant activity. This protective effect was due to the physical shielding provided by the microemulsion structure and the interaction of flavonoids with the surfactants and the lipidic phase. These results offer a new perspective on incorporating low-polar ingredients into water-based food formulations.
{"title":"Food-grade self-assembled oil-in-water microemulsions as a medium to solubilize and protect flavonoids from thermal and photo-degradation","authors":"Liliana Piñon-Gómez, Víctor E. Luján-Torres, Néstor Gutiérrez-Méndez, Pedro Palomares-Báez, Martha Y. Leal-Ramos, María R. Peralta-Pérez, Luz-María Rodríguez-Valdez","doi":"10.1016/j.molliq.2025.129077","DOIUrl":"10.1016/j.molliq.2025.129077","url":null,"abstract":"<div><div>This study aimed to explore the use of food-grade (F-G), alcohol-free microemulsions (MEMs) as an alternative, low-cost, and low-energy method for solubilizing low-polar flavonoids and reducing their heat and photo-degradation. To achieve this, quercetin and rutin were incorporated into various F-G MEMs, formulated with water (60–98 %), surfactants (1–10 %), and lipids (1–4 %). Quercetin and rutin were fully and easily solubilized in the F-G MEMs at concentrations twice their water solubility (0.4 mM). When the flavonoids dissolved in ethanol were heated (100 °C for 5 min) and exposed to UV-A light (for 10 min), their antioxidant activity decreased significantly (∼20 %). However, after the same treatments, the rutin and quercetin solubilized in F-G MEMs showed only a marginal reduction in their antioxidant activity. This protective effect was due to the physical shielding provided by the microemulsion structure and the interaction of flavonoids with the surfactants and the lipidic phase. These results offer a new perspective on incorporating low-polar ingredients into water-based food formulations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"441 ","pages":"Article 129077"},"PeriodicalIF":5.2,"publicationDate":"2025-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691817","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}
Pub Date : 2025-12-03DOI: 10.1016/j.molliq.2025.129061
Shramila Yadav , Mansi Y. Chaudhary , Neeta Azad , Prerna Bansal , Meenakshi Gupta
The mitigation of aluminium corrosion holds significant technical, economic, ecological, and aesthetic relevance, particularly in highly aggressive acidic environments. This study investigates the phosphonium-based ionic liquid Benzyl triphenylphosphonium chloride (BTPC) as an environmentally benign and efficient corrosion inhibitor for aluminium in 0.5 M HCl. Weight loss, potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS) show that BTPC provides up to 80% inhibition efficiency at concentration of 0.01 M, efficiency increasing with concentration and showing a slight decline at elevated temperatures. Polarization studies further demonstrate that increasing inhibitor concentration and decreasing temperature lead to a marked reduction in corrosion current density and corrosion rate, along with enhanced polarization resistance, confirming the strong protective action of BTPC in acidic media. PDP results identify BTPC as a predominantly cathodic-type mixed inhibitor, while kinetic analysis reveals first-order reaction behaviour, enabling the evaluation of activation energy and rate constants. Adsorption of BTPC follows the Vilamil isotherm, indicating multilayer adsorption, with thermodynamic parameters confirming a spontaneous and stable adsorption process. AFM, SEM, and EDX analyses show the formation of a uniform, adherent protective film that significantly reduces surface roughness and corrosion damage. Complementary Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations support strong interactions between BTPC functional groups and the aluminium surface, resulting in a cohesive inhibitor layer. The agreement between experimental findings and theoretical modelling highlights BTPC’s promise as a robust, green corrosion inhibitor for aluminium in acidic environments.
减轻铝腐蚀具有重要的技术、经济、生态和美学意义，特别是在高侵略性的酸性环境中。研究了磷基离子液体苄基三苯基氯化磷（BTPC）在0.5 M HCl中作为铝的环保型高效缓蚀剂。失重、动电位极化（PDP）和电化学阻抗谱（EIS）表明，BTPC在浓度为0.01 M时的缓蚀效率可达80%，随着浓度的增加缓蚀效率逐渐提高，温度升高时缓蚀效率略有下降。极化研究进一步表明，随着缓蚀剂浓度的增加和温度的降低，腐蚀电流密度和腐蚀速率显著降低，同时极化阻力增强，证实了BTPC在酸性介质中的强保护作用。PDP结果表明BTPC主要为阴极型混合抑制剂，而动力学分析则揭示了一级反应行为，从而可以评估活化能和速率常数。BTPC的吸附遵循维拉米尔等温线，表明是多层吸附，热力学参数证实了吸附过程是自发的、稳定的。AFM、SEM和EDX分析表明，形成了均匀、粘附的保护膜，显著降低了表面粗糙度和腐蚀损伤。互补密度泛函理论（DFT）和分子动力学（MD）模拟支持BTPC官能团与铝表面之间的强相互作用，从而产生内聚抑制剂层。实验结果和理论模型之间的一致性突出了BTPC作为酸性环境中坚固的绿色铝缓蚀剂的前景。
{"title":"A Green and environmentally benign strategy for aluminium corrosion inhibition using a phosphonium-based ionic liquid","authors":"Shramila Yadav , Mansi Y. Chaudhary , Neeta Azad , Prerna Bansal , Meenakshi Gupta","doi":"10.1016/j.molliq.2025.129061","DOIUrl":"10.1016/j.molliq.2025.129061","url":null,"abstract":"<div><div>The mitigation of aluminium corrosion holds significant technical, economic, ecological, and aesthetic relevance, particularly in highly aggressive acidic environments. This study investigates the phosphonium-based ionic liquid Benzyl triphenylphosphonium chloride (BTPC) as an environmentally benign and efficient corrosion inhibitor for aluminium in 0.5 M HCl. Weight loss, potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS) show that BTPC provides up to 80% inhibition efficiency at concentration of 0.01 M, efficiency increasing with concentration and showing a slight decline at elevated temperatures. Polarization studies further demonstrate that increasing inhibitor concentration and decreasing temperature lead to a marked reduction in corrosion current density and corrosion rate, along with enhanced polarization resistance, confirming the strong protective action of BTPC in acidic media. PDP results identify BTPC as a predominantly cathodic-type mixed inhibitor, while kinetic analysis reveals first-order reaction behaviour, enabling the evaluation of activation energy and rate constants. Adsorption of BTPC follows the Vilamil isotherm, indicating multilayer adsorption, with thermodynamic parameters confirming a spontaneous and stable adsorption process. AFM, SEM, and EDX analyses show the formation of a uniform, adherent protective film that significantly reduces surface roughness and corrosion damage. Complementary Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations support strong interactions between BTPC functional groups and the aluminium surface, resulting in a cohesive inhibitor layer. The agreement between experimental findings and theoretical modelling highlights BTPC’s promise as a robust, green corrosion inhibitor for aluminium in acidic environments.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"441 ","pages":"Article 129061"},"PeriodicalIF":5.2,"publicationDate":"2025-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692227","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}
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