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Keywords = carboxylate

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18 pages, 1624 KiB  
Article
Preparation of EDTA-2Na-Fe3O4-Activated Carbon Composite and Its Adsorption Performance for Typical Heavy Metals
by Yannan Lv, Shenrui Han, Wenqing Wen, Xinzhu Bai, Qiao Sun, Li Chen, Haonan Zhang, Fansong Mu and Meng Luo
Separations 2025, 12(8), 205; https://doi.org/10.3390/separations12080205 - 6 Aug 2025
Abstract
This study developed a new magnetic adsorbent from waste coconut shells using high-temperature carbonization, EDTA-2Na chelation, and Fe3O4 magnetic loading. Response surface methodology optimized the preparation conditions to a mass ratio of activated carbon: EDTA-2Na:Fe3O4 = 2:0.6:0.2. [...] Read more.
This study developed a new magnetic adsorbent from waste coconut shells using high-temperature carbonization, EDTA-2Na chelation, and Fe3O4 magnetic loading. Response surface methodology optimized the preparation conditions to a mass ratio of activated carbon: EDTA-2Na:Fe3O4 = 2:0.6:0.2. Characterization (SEM, XRD, FT-IR, and EDS) showed that EDTA-2Na increased the surface carboxyl and amino group density, while Fe3O4 loading (Fe concentration 6.83%) provided superior magnetic separation performance. The optimal adsorption conditions of Cu2+ by EDTA-2Na-Fe3O4-activated carbon composite material are as follows: when pH = 5.0 and the initial concentration is 180 mg/L, the equilibrium adsorption capacity reaches 174.96 mg/g, and the removal rate reaches 97.2%. The optimal adsorption conditions for Pb2+ are as follows: when pH = 6.0 and the initial concentration is 160 mg/L, the equilibrium adsorption capacity reaches 157.60 mg/g, and the removal rate reaches 98.5%. The optimal adsorption conditions for Cd2+ are pH = 8.0 and an initial concentration of 20 mg/L. The equilibrium adsorption capacity reaches 18.76 mg/g, and the removal rate reaches 93.8%. The adsorption followed the pseudo-second-order kinetics (R2 > 0.95) and Langmuir/Freundlich isotherm models, indicating chemisorption dominance. Desorption experiments using 0.1 mol/L HCl and EDTA-2Na achieved efficient desorption (>85%), and the material retained over 80% of its adsorption capacity after five cycles. This cost-effective and sustainable adsorbent offers a promising solution for heavy metal wastewater treatment. Full article
13 pages, 453 KiB  
Article
Parallel Palladium-Catalyzed Synthesis of Carboxylic Acids from Aryl Iodides, Bromides, and Vinyl Triflates Using Acetic Anhydride and Formate Anion as an External Condensed Source of Carbon Monoxide
by Antonia Iazzetti, Giancarlo Fabrizi, Yuri Gazzilli, Antonella Goggiamani, Federico Marrone, Chen Shen and Roberta Zoppoli
Molecules 2025, 30(15), 3298; https://doi.org/10.3390/molecules30153298 - 6 Aug 2025
Abstract
Aryl iodides, bromides and vinyl-triflates are usually converted in high to excellent yields into the corresponding carboxylic acids through a parallel palladium-catalyzed hydroxycarbonylation using lithium formate and acetic anhydride as external condensed source of carbon monoxide. Full article
(This article belongs to the Special Issue 30th Anniversary of Molecules—Recent Advances in Organic Chemistry)
20 pages, 3036 KiB  
Article
Chemometric Approach for Discriminating the Volatile Profile of Cooked Glutinous and Normal-Amylose Rice Cultivars from Representative Japanese Production Areas Using GC × GC-TOFMS
by Takayoshi Tanaka, Junhan Zhang, Shuntaro Isoya, Tatsuro Maeda, Kazuya Hasegawa and Tetsuya Araki
Foods 2025, 14(15), 2751; https://doi.org/10.3390/foods14152751 - 6 Aug 2025
Abstract
Cooked-rice aroma strongly affects consumer choice, yet the chemical traits distinguishing glutinous rice from normal-amylose japonica rice remain underexplored because earlier studies targeted only a few dozen volatiles using one-dimensional gas chromatography–mass spectrometry (GC-MS). In this study, four glutinous and seven normal Japanese [...] Read more.
Cooked-rice aroma strongly affects consumer choice, yet the chemical traits distinguishing glutinous rice from normal-amylose japonica rice remain underexplored because earlier studies targeted only a few dozen volatiles using one-dimensional gas chromatography–mass spectrometry (GC-MS). In this study, four glutinous and seven normal Japanese cultivars were cooked under identical conditions, their headspace volatiles trapped with MonoTrap and qualitatively profiled by comprehensive GC × GC-TOFMS. The two-dimensional platform resolved 1924 peaks—about ten-fold previous coverage—and, together with hierarchical clustering, PCA, heatmap visualization and volcano plots, cleanly separated the starch classes (78.3% cumulative PCA variance; Euclidean distance >140). Volcano plots highlighted 277 compounds enriched in the glutinous cultivars and 295 in Koshihikari, including 270 compounds that were not previously documented in rice. Normal cultivars were dominated by ethers, aldehydes, amines and other nitrogenous volatiles associated with grainy, grassy and toasty notes. Glutinous cultivars showed abundant ketones, furans, carboxylic acids, thiols, steroids, nitro compounds, pyrroles and diverse hydrocarbons and aromatics, yielding sweeter, fruitier and floral accents. These results expand the volatile library for japonica rice, provide molecular markers for flavor-oriented breeding and demonstrate the power of GC × GC-TOFMS coupled with chemometrics for grain aroma research. Full article
14 pages, 6958 KiB  
Article
A pH-Responsive Liquid Crystal-Based Sensing Platform for the Detection of Biothiols
by Xianghao Meng, Ronghua Zhang, Xinfeng Dong, Zhongxing Wang and Li Yu
Chemosensors 2025, 13(8), 291; https://doi.org/10.3390/chemosensors13080291 - 6 Aug 2025
Abstract
Biothiols, including cysteine (Cys), homocysteine (Hcy), and glutathione (GSH), are crucial for physiological regulation and their imbalance poses severe health risks. Herein, we developed a pH-responsive liquid crystal (LC)-based sensing platform for detection of biothiols by doping 4-n-pentylbiphenyl-4-carboxylic acid (PBA) into [...] Read more.
Biothiols, including cysteine (Cys), homocysteine (Hcy), and glutathione (GSH), are crucial for physiological regulation and their imbalance poses severe health risks. Herein, we developed a pH-responsive liquid crystal (LC)-based sensing platform for detection of biothiols by doping 4-n-pentylbiphenyl-4-carboxylic acid (PBA) into 4-n-pentyl-4-cyanobiphenyl (5CB). Urease catalyzed urea hydrolysis to produce OH, triggering the deprotonation of PBA, thereby inducing a vertical alignment of LC molecules at the interface corresponding to dark optical appearances. Heavy metal ions (e.g., Hg2+) could inhibit urease activity, under which condition LC presents bright optical images and LC molecules maintain a state of tilted arrangement. However, biothiols competitively bind to Hg2+, the activity of urease is maintained which enables the occurrence of urea hydrolysis. This case triggers LC molecules to align in a vertical orientation, resulting in bright optical images. This pH-driven reorientation of LCs provides a visual readout (bright-to-dark transition) correlated with biothiol concentration. The detection limits of Cys/Hcy and GSH for the PBA-doped LC platform are 0.1 μM and 0.5 μM, respectively. Overall, this study provides a simple, label-free and low-cost strategy that has a broad application prospect for the detection of biothiols. Full article
(This article belongs to the Special Issue Feature Papers on Luminescent Sensing (Second Edition))
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20 pages, 3077 KiB  
Article
Influence of Carboxylic Acids (CAs) on the Structure–Properties Relationship in PLA/Pecan Nutshell (PN) Composites
by Giordano Pierozan Bernardes, Matheus de Prá Andrade and Matheus Poletto
J. Compos. Sci. 2025, 9(8), 422; https://doi.org/10.3390/jcs9080422 - 6 Aug 2025
Abstract
Reinforcing PLA composites with natural fibres is a prominent strategy for improving PLA’s properties while benefiting from its intrinsic biodegradation. However, these composites may be susceptible to an inefficient stress-transferring process due to the weak intermolecular interactions between PLA and natural fibres. A [...] Read more.
Reinforcing PLA composites with natural fibres is a prominent strategy for improving PLA’s properties while benefiting from its intrinsic biodegradation. However, these composites may be susceptible to an inefficient stress-transferring process due to the weak intermolecular interactions between PLA and natural fibres. A well-known practice is to incorporate coupling agents to improve polymer–fibre adhesion, such as carboxylic acids (CAs) and grafted copolymers. CAs are a more affordable and biodegradable option for improving PLA/natural fibre interface strength, resulting in a material with superior mechanical and thermal properties. In this context, this research discusses the potential use of mono (C6 and C8) and di (CC6 and CC8) carboxylic acids as coupling agents in PLA/pecan nutshells (PN) composites. PLA/PN composites with four different CAs were processed in a twin-screw extruder and subsequently injection moulded. The results indicated an increase in the flexural strength of the PLA due to the presence of PN in the neat composite. The use of CAs increased the storage modulus of PLA/PN composites, while C6 and CC8 reduced the PLA composite tan δ peak height. The PLA’s Tg in PLA/PN composite shifted to lower temperatures after the incorporation of CAs while increasing the PLA crystallinity degree. These results strongly suggested that besides acting as efficient coupling agents, these acids also exerted roles as nucleating agents and plasticisers. Full article
(This article belongs to the Section Polymer Composites)
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6 pages, 640 KiB  
Short Note
Bis(4-((E)-3,5–Diacetoxystyryl)phenyl)nonanedioate
by Claudia Sciacca, Giulia Maria Grasso, Nunzio Cardullo and Vera Muccilli
Molbank 2025, 2025(3), M2044; https://doi.org/10.3390/M2044 (registering DOI) - 5 Aug 2025
Abstract
Resveratrol is a natural stilbene known for its wide range of biological activities, including antioxidant, anti-inflammatory, and anti-aging effects. However, its application in cosmetics and dermatology is limited by poor stability and bioavailability. Azelaic acid is a natural carboxylic acid employed in cosmetics [...] Read more.
Resveratrol is a natural stilbene known for its wide range of biological activities, including antioxidant, anti-inflammatory, and anti-aging effects. However, its application in cosmetics and dermatology is limited by poor stability and bioavailability. Azelaic acid is a natural carboxylic acid employed in cosmetics for its tyrosinase inhibition activity and for cutaneous hyperpigmentation disorders. In this work, we report a concise chemoenzymatic procedure for the synthesis of a novel hybrid molecule combining acetylated resveratrol and azelaic acid. This methodology offers a valuable route for the development of new bioactive compounds for potential cosmetic and dermatological applications. Full article
(This article belongs to the Section Organic Synthesis and Biosynthesis)
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17 pages, 6401 KiB  
Article
Vibrational and Resistance Responses for Ether-Amine Solutions of the Buckypaper-Based Chemiresistor Sensor
by Débora Ely Medeiros Ferreira, Paula Fabíola Pantoja Pinheiro, Luiza Marilac Pantoja Ferreira, Leandro José Sena Santos, Rosa Elvira Correa Pabón and Marcos Allan Leite Reis
Nanomaterials 2025, 15(15), 1197; https://doi.org/10.3390/nano15151197 - 5 Aug 2025
Abstract
The development of miniaturized sensors has become relevant for the detection of chemical/biological substances, since they use and detect low concentrations, such as flocculants based on amines for the mining industry. In this study, buckypaper (BP) films based on carboxylic acid functionalized multi-walled [...] Read more.
The development of miniaturized sensors has become relevant for the detection of chemical/biological substances, since they use and detect low concentrations, such as flocculants based on amines for the mining industry. In this study, buckypaper (BP) films based on carboxylic acid functionalized multi-walled carbon nanotubes (f-MWCNTs) were produced through vacuum filtration on cellulose filter paper to carry out sensory function in samples containing ether-amine (volumes: 1%, 5%, 10% and 100%). The morphological characterization of the BPs by scanning electron microscopy showed f-MWCNT aggregates randomly distributed on the cellulose fibers. Vibrational analysis by Raman spectroscopy indicated bands and sub-bands referring to f-MWCNTs and vibrational modes corresponding to chemical bonds present in the ether-amine (EA). The electrical responses of the BP to the variation in analyte concentration showed that the sensor differentiates deionized water from ether-amine, as well as the various concentrations present in the different analytes, exhibiting response time of 3.62 ± 0.99 min for the analyte containing 5 vol.% EA and recovery time of 21.16 ± 2.35 min for the analyte containing 10 vol.% EA, revealing its potential as a real-time response chemiresistive sensor. Full article
(This article belongs to the Section 2D and Carbon Nanomaterials)
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24 pages, 5000 KiB  
Article
A Study of Methylene Blue Adsorption by a Synergistic Adsorbent Algae (Nostoc sphaericum)/Activated Clay
by Yakov Felipe Carhuarupay-Molleda, Noemí Melisa Ccasa Barboza, Sofía Pastor-Mina, Carlos Eduardo Dueñas Valcarcel, Ybar G. Palomino-Malpartida, Rolando Licapa Redolfo, Antonieta Mojo-Quisani, Miriam Calla-Florez, Rolando F. Aguilar-Salazar, Yovana Flores-Ccorisapra, Arturo Rojas Benites, Edward Arostegui León, David Choque-Quispe and Frida E. Fuentes Bernedo
Polymers 2025, 17(15), 2134; https://doi.org/10.3390/polym17152134 - 4 Aug 2025
Viewed by 116
Abstract
Dye residues from the textile industry constitute a critical wastewater problem. This study aimed to evaluate the removal capacity of methylene blue (MB) in aqueous media, using an adsorbent formulated from activated and sonicated nanoclay (NC) and microatomized Nostoc sphaericum (ANS). NC was [...] Read more.
Dye residues from the textile industry constitute a critical wastewater problem. This study aimed to evaluate the removal capacity of methylene blue (MB) in aqueous media, using an adsorbent formulated from activated and sonicated nanoclay (NC) and microatomized Nostoc sphaericum (ANS). NC was obtained by acid treatment, followed by activation with 1 M NaCl and sonication, while ANS was obtained by microatomization in an aqueous medium. NC/ANS was mixed in a 4:1 weight ratio. The NC/ANS synergistic adsorbent was characterized by the point of zero charge (PZC), zeta potential (ζ), particle size, FTIR spectroscopy, and scanning electron microscopy (SEM). NC/ANS exhibited good colloidal stability, as determined by pHPZC, particle size in the nanometer range, and heterogeneous morphology with functional groups (hydroxyl, carboxyl, and amide), removing between 72.59 and 97.98% from an initial concentration of 10 ppm of MB, for doses of 20 to 30 mg/L of NC/ANS and pH of 5 to 8. Optimal adsorption conditions are achieved at pH 6.8 and 32.9 mg/L of adsorbent NC/ANS. It was observed that the pseudo-first-order (PFO) and pseudo-second-order (PSO) kinetic models best described the adsorption kinetics, indicating a predominance of the physisorption process, with adsorption capacity around 20 mg/g. Isotherm models and thermodynamic parameters of adsorption, ΔS, ΔH, and ΔG, revealed that the adsorption process is spontaneous, favorable, thermodynamically stable, and occurs at the monolayer level, with a regeneration capacity of 90.35 to 37.54% at the fifth cycle. The application of physical activation methods, such as sonication of the clay and microatomization of the algae, allows proposing a novel and alternative synergistic material from organic and inorganic sources that is environmentally friendly and promotes sustainability, with a high capacity to remove cationic dyes in wastewater. Full article
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23 pages, 2268 KiB  
Article
Potential for Drought Stress Alleviation in Lettuce (Lactuca sativa L.) with Humic Substance-Based Biostimulant Applications
by Santiago Atero-Calvo, Francesco Magro, Giacomo Masetti, Eloy Navarro-León, Begoña Blasco and Juan Manuel Ruiz
Plants 2025, 14(15), 2386; https://doi.org/10.3390/plants14152386 - 2 Aug 2025
Viewed by 252
Abstract
In the present study, we evaluated the potential use of a humic substance (HS)-based biostimulant in mitigating drought stress in lettuce (Lactuca sativa L.) by comparing both root and foliar modes of application. To achieve this, lettuce plants were grown in a [...] Read more.
In the present study, we evaluated the potential use of a humic substance (HS)-based biostimulant in mitigating drought stress in lettuce (Lactuca sativa L.) by comparing both root and foliar modes of application. To achieve this, lettuce plants were grown in a growth chamber on a solid substrate composed of vermiculite and perlite (3:1). Plants were exposed to drought conditions (50% of Field Capacity, FC) and 50% FC + HS applied as radicular (‘R’) and foliar (‘F’) at concentrations: R-HS 0.40 and 0.60 mL/L, respectively, and 7.50 and 10.00 mL/L, respectively, along with a control (100% FC). HSs were applied three times at 10-day intervals. Plant growth, nutrient concentration, lipid peroxidation, reactive oxygen species (ROS), and enzymatic and non-enzymatic antioxidants were estimated. Various photosynthetic and chlorophyll fluorescence parameters were also analyzed. The results showed that HS applications alleviated drought stress, increased plant growth, and reduced lipid peroxidation and ROS accumulation. HSs also improved the net photosynthetic rate, carboxylation efficiency, electron transport flux, and water use efficiency. Although foliar HSs showed a greater tendency to enhance shoot growth and photosynthetic capacity, the differences between the application methods were not significant. Hence, in this preliminary work, the HS-based product evaluated in this study demonstrated potential for alleviating drought stress in lettuce plants at the applied doses, regardless of the mode of application. This study highlights HS-based biostimulants as an effective and sustainable tool to improve crop resilience and support sustainable agriculture under climate change. However, further studies under controlled growth chamber conditions are needed to confirm these results before field trials. Full article
(This article belongs to the Special Issue Biostimulation for Abiotic Stress Tolerance in Plants)
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21 pages, 5449 KiB  
Article
Comparisons of the Effects of Polymer and Alcohol Varnishes on Norway Spruce Wood Surface Modifications
by Mariana Domnica Stanciu, Maria Cristina Timar, Mircea Mihalcica, Mihaela Cosnita and Florin Dinulică
Polymers 2025, 17(15), 2131; https://doi.org/10.3390/polym17152131 - 1 Aug 2025
Viewed by 306
Abstract
Spruce wood is a natural polymeric material, consisting of cellulose, lignin, hemicelluloses and other secondary components, which gives it a unique chemical footprint and architecture. Varnishes are used in musical instruments to protect the wood against humidity variations, wood being a hygroscopic material, [...] Read more.
Spruce wood is a natural polymeric material, consisting of cellulose, lignin, hemicelluloses and other secondary components, which gives it a unique chemical footprint and architecture. Varnishes are used in musical instruments to protect the wood against humidity variations, wood being a hygroscopic material, but also to protect the wood from dirt. The varnishes used both to protect the wood from resonance and to ensure a special aesthetic appearance are either polymeric varnishes (nitrocellulose, oil-based) or volatile solvents (spirit). In this study, the color changes, the surface morphology and the chemical spectrum produced by three types of varnishes, applied in 5, 10 and 15 layers, on resonance spruce plates were analyzed. The results revealed significant changes in the color parameters: the lightness decreased by approximately 17% after the first layer, by 50% after 5 layers, by 65% after 10 layers and by 70% after 15 layers. The color parameters are most influenced by the anatomical quality of spruce wood (annual ring width and earlywood/latewood ratio) in the case of oil-based varnishes and least influenced in the case of nitrocellulose varnishes. The chemical fingerprint was determined by FTIR spectrum analysis, which revealed that the most pronounced absorptions were the double band 2926–2858 cm−1, corresponding to aliphatic methylene and methyl groups (asymmetric and symmetrical C-H stretch), and the bands at 1724 cm−1 (oil-based varnish), 1722 cm−1 (nitrocellulose varnish) and 1708 cm−1 (spirit varnish), all assigned to non-conjugated carbonyl groups in either carboxylic acids, esters aldehydes or ketones. The novelty of the study lies in the comparative analysis of three types of varnishes used in the musical instrument industry, applied to samples of spruce resonance wood with different macroscopic characteristics in three different layer thicknesses. Full article
(This article belongs to the Special Issue Advances in Wood Based Composites, 2nd Edition)
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16 pages, 3713 KiB  
Article
Synergistic Alleviation of Saline–Alkali Stress and Enhancement of Selenium Nutrition in Rice by ACC (1-Aminocyclopropane-1-Carboxylate) Deaminase-Producing Serratia liquefaciens and Biogenically Synthesized Nano-Selenium
by Nina Zhu, Xinpei Wei, Xingye Pan, Benkang Xie, Shuquan Xin and Kai Song
Plants 2025, 14(15), 2376; https://doi.org/10.3390/plants14152376 - 1 Aug 2025
Viewed by 161
Abstract
Soil salinization and selenium (Se) deficiency threaten global food security. This study developed a composite bioinoculant combining ACC deaminase-producing Serratia liquefaciens and biogenically synthesized nano-selenium (SeNPs) to alleviate saline–alkali stress and enhance Se nutrition in rice (Oryza sativa L.). A strain of [...] Read more.
Soil salinization and selenium (Se) deficiency threaten global food security. This study developed a composite bioinoculant combining ACC deaminase-producing Serratia liquefaciens and biogenically synthesized nano-selenium (SeNPs) to alleviate saline–alkali stress and enhance Se nutrition in rice (Oryza sativa L.). A strain of S. liquefaciens with high ACC deaminase activity was isolated and used to biosynthesize SeNPs with stable physicochemical properties. Pot experiments showed that application of the composite inoculant (S3: S. liquefaciens + 40 mmol/L SeNPs) significantly improved seedling biomass (fresh weight +53.8%, dry weight +60.6%), plant height (+31.6%), and root activity under saline–alkali conditions. S3 treatment also enhanced panicle weight, seed-setting rate, and grain Se content (234.13 μg/kg), meeting national Se-enriched rice standards. Moreover, it increased rhizosphere soil N, P, and K availability and improved microbial α-diversity. This is the first comprehensive demonstration that a synergistic bioformulation of ACC deaminase PGPR and biogenic SeNPs effectively mitigates saline–alkali stress, enhances soil fertility, and enables safe Se biofortification in rice. Full article
(This article belongs to the Special Issue Nanomaterials in Plant Growth and Stress Adaptation—2nd Edition)
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16 pages, 1212 KiB  
Article
Harnessing Mixed Fatty Acid Synergy for Selective Flotation of Apatite from Calcite and Quartz with Sodium Alginate
by Imane Aarab, Khalid El Amari, Abdelrani Yaacoubi, Abdelaziz Baçaoui and Abderahman Etahiri
Minerals 2025, 15(8), 822; https://doi.org/10.3390/min15080822 - 1 Aug 2025
Viewed by 85
Abstract
Maximizing the efficient utilization of critical apatite resources through flotation necessitates the exploration of effective and innovative collectors. This study investigates the potential of a fatty acid mixture (FAM) synthesized from saturated palmitic and stearic acids, monounsaturated oleic and palmitoleic acids, and polyunsaturated [...] Read more.
Maximizing the efficient utilization of critical apatite resources through flotation necessitates the exploration of effective and innovative collectors. This study investigates the potential of a fatty acid mixture (FAM) synthesized from saturated palmitic and stearic acids, monounsaturated oleic and palmitoleic acids, and polyunsaturated linoleic acid. The saponified collector FAM and the depressant sodium alginate (NaAl) achieved a direct flotation of apatite from calcite and quartz (97% apatite, 10% calcite, and 7% quartz). The flotation performance with the tested combination exhibited a highly effective enrichment of apatite, mainly from calcite, which aligns with the surface chemistry assessments. Adsorption tests and zeta potential measurements confirmed the micro-flotation results. They provided compelling evidence of a chemisorption interaction between Ca2+ sites on calcite and the carboxyl and hydroxyl groups of NaAl. FTIR analyses suggested a reaction between the apatite surface and the carboxyl groups of saturated and unsaturated acid groups in FAM, even those conditioned with NaAl before, facilitating the complex formation. Remarkably, the synergistic effect of the functional groups demonstrates dual functionality, serving as both a hydrophilic entity for calcite and a hydrophobic entity for apatite flotation. The universal mechanism unveils substantial potential for the extensive application of FAM within apatite flotation. Full article
(This article belongs to the Special Issue Surface Chemistry and Reagents in Flotation)
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12 pages, 4246 KiB  
Article
Theoretical Modeling of Pathways of Transformation of Fructose and Xylose to Levulinic and Formic Acids over Single Na Site in BEA Zeolite
by Izabela Czekaj and Weronika Grzesik
Catalysts 2025, 15(8), 735; https://doi.org/10.3390/catal15080735 - 1 Aug 2025
Viewed by 206
Abstract
The aim of our work is to theoretically model the conversion of C6 and C5 carbohydrates derived from lignocellulosic biomass waste into C1–C5 carboxylic acids such as levulinic, oxalic, lactic, and formic acids. Understanding the mechanism of these processes will provide the necessary [...] Read more.
The aim of our work is to theoretically model the conversion of C6 and C5 carbohydrates derived from lignocellulosic biomass waste into C1–C5 carboxylic acids such as levulinic, oxalic, lactic, and formic acids. Understanding the mechanism of these processes will provide the necessary knowledge to better plan the structure of zeolite. In this article, we focus on the theoretical modeling of two carbohydrates, representing C5 and C6, namely xylose and fructose, into levulinic acid (LE) and formic acid (FA). The modeling was carried out with the participation of Na-BEA zeolite in a hierarchical form, due to the large size of the carbohydrates. The density functional theory (DFT) method (StoBe program) was used, employing non-local generalized gradient-corrected functions according to Perdew, Burke, and Ernzerhof (RPBE) to account for electron exchange and correlation and using the nudged elastic band (NEB) method to determine the structure and energy of the transition state. The modeling was performed using cluster representations of hierarchical Na-Al2Si12O39H23 and ideal Al2Si22O64H34 beta zeolite. However, to accommodate the size of the carbohydrate molecules in reaction paths, only hierarchical Na-Al2Si12O39H23 was used. Sodium ions were positioned above the aluminum centers within the zeolite framework. Full article
(This article belongs to the Special Issue State of the Art and Future Challenges in Zeolite Catalysts)
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14 pages, 1483 KiB  
Article
Molecular Dynamics Simulation of PFAS Adsorption on Graphene for Enhanced Water Purification
by Bashar Awawdeh, Matteo D’Alessio, Sasan Nouranian, Ahmed Al-Ostaz, Mine Ucak-Astarlioglu and Hunain Alkhateb
ChemEngineering 2025, 9(4), 83; https://doi.org/10.3390/chemengineering9040083 - 1 Aug 2025
Viewed by 147
Abstract
The contamination of drinking water by per- and polyfluoroalkyl substances (PFASs) presents a global concern due to their extreme persistence, driven by strong C–F bonds. This study investigated the potential of graphene as a filtration material for PFAS removal, focusing on six key [...] Read more.
The contamination of drinking water by per- and polyfluoroalkyl substances (PFASs) presents a global concern due to their extreme persistence, driven by strong C–F bonds. This study investigated the potential of graphene as a filtration material for PFAS removal, focusing on six key compounds regulated by the U.S. EPA: PFOA, PFNA, GenX, PFBS, PFOS, and PFHxS. Using molecular simulations, adsorption energy, diffusion coefficients, and PFAS-to-graphene distances were analyzed. The results showed that adsorption strength increased with molecular weight; PFOS (500 g/mol) exhibited the strongest adsorption (−171 kcal/mol). Compounds with sulfonic acid head groups (e.g., PFOS) had stronger interactions than those with carboxylate groups (e.g., PFNA), highlighting the importance of head group chemistry. Shorter graphene-to-PFAS distances also aligned with higher adsorption energies. PFOS, for example, had the shortest distance at 8.23 Å (head) and 6.15 Å (tail) from graphene. Diffusion coefficients decreased with increasing molecular weight and carbon chain length, with lower molecules like PFBS (four carbon atoms) diffusing more rapidly than heavier ones like PFOS and PFNA. Interestingly, graphene enhanced PFAS mobility in water, likely by disrupting the water structure and lowering intermolecular resistance. These results highlight graphene’s promise as a high-performance material for PFAS removal and future water purification technologies. Full article
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12 pages, 3641 KiB  
Article
Metallic Lanthanum (III) Hybrid Magnetic Nanocellulose Composites for Enhanced DNA Capture via Rare-Earth Coordination Chemistry
by Jiayao Yang, Jie Fei, Hongpeng Wang and Ye Li
Inorganics 2025, 13(8), 257; https://doi.org/10.3390/inorganics13080257 - 1 Aug 2025
Viewed by 147
Abstract
Lanthanide rare earth elements possess significant promise for material applications owing to their distinctive optical and magnetic characteristics, as well as their versatile coordination capabilities. This study introduced a lanthanide-functionalized magnetic nanocellulose composite (NNC@Fe3O4@La(OH)3) for effective phosphorus/nitrogen [...] Read more.
Lanthanide rare earth elements possess significant promise for material applications owing to their distinctive optical and magnetic characteristics, as well as their versatile coordination capabilities. This study introduced a lanthanide-functionalized magnetic nanocellulose composite (NNC@Fe3O4@La(OH)3) for effective phosphorus/nitrogen (P/N) ligand separation. The hybrid material employs the adaptable coordination geometry and strong affinity for oxygen of La3+ ions to show enhanced DNA-binding capacity via multi-site coordination with phosphate backbones and bases. This study utilized cellulose as a carrier, which was modified through carboxylation and amination processes employing deep eutectic solvents (DES) and polyethyleneimine. Magnetic nanoparticles and La(OH)3 were subsequently incorporated into the cellulose via in situ growth. NNC@Fe3O4@La(OH)3 showed a specific surface area of 36.2 m2·g−1 and a magnetic saturation intensity of 37 emu/g, facilitating the formation of ligands with accessible La3+ active sites, hence creating mesoporous interfaces that allow for fast separation. NNC@Fe3O4@La(OH)3 showed a significant affinity for DNA, with adsorption capacities reaching 243 mg/g, mostly due to the multistage coordination binding of La3+ to the phosphate groups and bases of DNA. Simultaneously, kinetic experiments indicated that the binding process adhered to a pseudo-secondary kinetic model, predominantly dependent on chemisorption. This study developed a unique rare-earth coordination-driven functional hybrid material, which is highly significant for constructing selective separation platforms for P/N-containing ligands. Full article
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