Abstract: The crystal structure of the hydrated form of 7-Chloro-4-(4-methyl-1-piperazinyl)quinoline (BPIP) was determined by single-crystal X-ray diffraction analysis. The study revealed a one-dimensional supramolecular network stabilized by hydrogen-bonding interactions between BPIP and water molecules. This compound represents one-half of a piperaquine molecule, a member of the 4-aminoquinoline class of antimalarial, currently employed as a partner agent in modern combination therapies. As a simplified structural analogue, BPIP can serve as a critical model system for probing intermolecular interactions, physicochemical properties, and structural behavior of the parent compound. As a result, conducting a thorough solid-state characterization of BPIP is critical for gaining insight into its physical properties and verifying the material's identity and purity.

Abstract: In this study, an Acid-etching surface treatment technique is proposed for treating the surface of Carbon Fiber/Epoxy Composites(CF/EP) to optimize its surface energy and chemical bonding ability for good bonding with thermoplastic resins (PA6), and consequently for high-quality resistance welding of CF/EP. It was shown that treatment of CF/EP surfaces with concentrated sulfuric acid for 45 min at 50°C significantly increased the single lap shear strength (LSS) of CF/EP welded joints to 21.47 ± 1.2 MPa, which is 163.11% ± 14% higher than that of the welded joints of untreated samples. The Acid-etching surface treatment technique proposed in this study is low-cost, simple, easy to reproduce, and combines innovation, feasibility, and economy. By analyzing the surface morphology, wettability and chemical groups of the surface-treated samples, it can be seen that Acid-etching at appropriate temperature and reasonable time can improve the surface energy of the laminate and introduce oxygen-containing chemical groups on the surface of the laminate to enhance the physical embedding and chemical bonding ability of the laminate surface.

Abstract: Background/Objectives: Cannabidiol (CBD) has been reported for its antinociceptive, anti-inflammatory, and neuroprotective activities. However, several legal restrictions for its medicinal uses, and even research, have contributed to the development of synthetic analogues. Therefore, the aim of this study was the design and synthesis of a novel series of CBD-based structural analogues, and the in vivo evaluation of their potential antinociceptive activity. Methods: Using a two-step synthetic route, 26 new terpene-cinnamoyl acyl-hydrazone analogues were obtained and were submitted in vivo screening in the classical formalin-induced paw edema and hot plate assays. Results: Compounds PQM-292, PQM-293, PQM-295, PQM-307, PQM-308, and PQM-309 exhibited the best results in the neurogenic phase (1st Phase) of the formalin-induced licking response, showing comparable results to morphine. Notably, in the inflammatory phase (2nd Phase), compound PQM-292 exhibited the best anti-inflammatory activity. Interestingly, in the hot plate model, other six compounds (PQM-274, PQM-291, PQM-294, PQM-304, PQM-305, and PQM-378) showed the best antinociceptive activity in comparison to morphine, especially PQM-274 which exhibited an antinociceptive effect almost equivalent to the reference drug. Interestingly, these findings suggested that these bioactive compounds, despite their structural similarity, act through different mechanisms, which were investigated by molecular docking with CB1, CB2, and TRPV1 receptors. In silico results indicated that the most active compounds should act through different mechanisms, probably involving interactions with TRPA1. Conclusions: Therefore, due to the promising antinociceptive activity observed for these highlighted compounds, particularly for PQM-292 and PQM-274, without apparent toxicity and psychoactive effects, and the possible involvement of diverse mechanisms of action, these compounds could be considered as promising starting points to the development of new drug candidate prototypes of clinical interest.

Abstract: Alpha (α)-glucosyl rutin (Rutin-G) was modified to the surface of titanium dioxide (TiO2) nanoparticles (NPs) with hydrogen peroxide (H2O2) to improve the accumulation of TiO2 NPs in cancer cells. Rutin-G acts as a competitive inhibitor of glucose and is hypothesized to bind to glucose transporter 1 (Glut1), leading to selective internalization of Rutin-G-modified-NPs (RutinG-TiOx NPs). RutinG-TiOx NPs were characterized for its optical properties using UV-Vis spectroscopy. Chemical bonds and surface functional groups were determined using Fourier transform infrared. Hydrodynamic size and zeta potential were analyzed using dynamic light scattering. Rutin-G modification on the NPs was confirmed with a relative Rutin-G amount of 22.8% on RutinG-TiOx NPs. These NPs demonstrated 3-fold higher cellular uptake than our previously developed titanium peroxide NPs with polyacrylic acid (PAA) surface-modified (PAA-TiOx NPs) on MDA-MB-231 cells. Although releasing less H2O2 (39.5 µmol/g-NPs), RutinG-TiOx NPs exhibited a comparable radio-sensitization effect to X-ray irradiation at 5 Gy, compared to PAA-TiOx NPs. Hence, RutinG-TiOx NPs offer potential selective targeting to minimize healthy tissue toxicity while maintaining the radio-sensitization effect on breast cancer cells.

Abstract: The application of HPLC-MS/MS in the analysis of peptide therapeutics demonstrates its capacity to achieve high sensitivity and selectivity, which are essential qualities for the expanding peptide therapeutic industry. Given the challenges posed by hydrophilic peptides in reversed-phase chromatography, we investigated the necessity of a derivatization procedure to improve chromatographic separation and quasimolecular ion fragmentation during MS/MS detection. We investigated how eight different derivatizing agents react with a hydrophilic lysine- and arginine-containing tetradecapeptide to identify the most suitable one. The findings revealed propionic anhydride as the most effective derivatizing agent, enabling high and reproducible product yield that demonstrate sufficient retention on RP column and easily detectable in MRM mode.

Abstract: A study has been conducted on the synthesis of HPG using Ultrasonic (USG) technology. The USG technology has been widely applied and successfully implemented in various chemical reactions and processes. However, little is known about the use of USG in the HPG synthesis process. The HPG process was conducted in room conditions for 150 minutes, with 4% NaOH as the catalyst, USG power of 200 watts and energy of 427,182 Joules. The process produced HPG with a molecular weight of 1,432 g/mol and a degree of polymerization (DP) of 7.518. FTIR analysis results showed the characteristic formation of the dendritic polyglycerol structure, indicated by the formation of ether or C-O-C groups at spectrum peaks between 1033 cm-1 and 1210 cm-1 and a spectrum peak at 3284 cm-1, indicating the presence of hydroxyl (O-H) groups. Identification using 13C NMR revealed peak shifts in the spectrum 71.5 to 72.8 ppm, identifying the HPG product as having a dendrimer structure. The 1H NMR spectrum showed peak shifts in the spectrum 3.2 to 3.6, identifying CH-O, indicating a dendritic structure.

Abstract: This study investigates the relationship between recrystallization behavior and second-phase precipitation in Nb-V microalloyed steel during the rough rolling stage through thermal simulation experiments. The effects of deformation amount and temperature on austenite recrystallization were analyzed, alongside thermodynamic and kinetic calculations to assess the influence of Nb-V microalloying on second-phase precipitation. The results show that both deformation amount and temperature significantly affect recrystallization, with Nb-V steel exhibiting more pronounced grain refinement compared to Nb steel. Significant differences in the type, morphology, and size distribution of second-phase precipitates were observed, with Nb-V steel primarily precipitating (Nb, V)C, while Nb steel only precipitates NbC. The average size of second-phase particles in Nb-V steel (10.60 nm) is smaller and more uniformly dispersed than in Nb steel (33.85 nm). Thermodynamic and kinetic analyses indicate that Nb-V microalloying accelerates second-phase precipitation kinetics. Moreover, second-phase particles hinder grain-boundary motion during recrystallization, with their effect surpassing that of Nb and V solid-solution atoms. These findings enhance the understanding of Nb-V composites in refining austenite grain size and promoting second-phase precipitation, providing valuable insights into the design and processing of high-performance microalloyed steels.

Abstract: This study introduces a novel contrastive learning-based X-ray diffraction (XRD) analysis framework, SE(3)-equivariant graph neural networks (E3NN) based Atomic Cluster Expansion Neural Network (EACNN), which reduces the strong dependency on databases and initial models in traditional methods. By integrating E3NN with atomic cluster expansion (ACE) techniques, a dual-tower contrastive learning model has been developed, mapping crystal structures and XRD patterns to a continuous embedding space. The EACNN model retains hierarchical features of crystal systems through symmetry-sensitive encoding mechanisms and utilizes relationship mining via contrastive learning to replace rigid classification boundaries. This approach reveals gradual symmetry-breaking patterns between monoclinic and orthorhombic crystal systems in the latent space, effectively addressing the recognition challenges associated with low-symmetry systems and small sample space groups. Our investigation further explores the potential for model transfer to experimental data and multimodal extensions, laying the theoretical foundation for establishing a universal structure-property mapping relationship.

Abstract: Apatite and rare earth elements (REEs) are vital to the European Union's economic growth and resource security, given their essential roles in fertilizers, green technologies, and high-tech applications. To meet rising demand and reduce reliance on imports, the ex-ploitation of domestic deposits has become increasingly important. This study investi-gates the beneficiation potential of ore from a carbonatite complex (Finland), focusing on the recovery of fluorapatite concentrate through froth flotation. The research addresses two key objectives: evaluating the potential for REE enrichment alongside fluorapatite concen-tration using conventional anionic and amine-based reagents, and assessing separation efficiency when partially substituting the most effective conventional collectors with bio-based organosolv lignin nanoparticles. Adequate recovery rates for apatite and REEs were achieved using common anionic col-lectors, such as hydroxamate and sarcosine, yielding P grades of 23.4% and 21.5%, and recoveries of 96.4% and 89.2%, respectively. Importantly, concentrate quality remained stable with up to 30% reduction of conventional collectors and addition of organosolv lig-nin. Bench-scale trials further validated the approach, demonstrating that lanthanum and cerium recoveries exceeded 71%, alongside satisfactory apatite recovery. The findings highlight lignin nanoparticles as an environmentally friendly alternative to conventional reagents in apatite flotation, offering potential to reduce the environmental footprint of the process without compromising flotation kinetics or concentrate quality.

Abstract: This study aimed to design a new drug delivery system for long-term drug release for the treatment of various diseases. Bioactive glass preloaded with vancomycin (BG-V), synthesized without any thermal treatment, was designed to load higher percentages of the drug and release it slowly over time. In this study, BG-V was synthesized using a solution containing vancomycin to allow the glass to form around it. BG-V was then left to dry at room temperature to form a white powder with vancomycin trapped in the structure. The successful synthesis of BG-V was confirmed by X-ray diffraction, Fourier-transform infrared spectroscopy, scanning emission scanning microscopy, and nitrogen adsorption-desorption analysis. The results showed that BG-V was successfully developed using FTIR, showing vancomycin within the BG-V structure. After the drug release, BG-V shows great bioactivity as shown by XRD and bacterial studies.

Abstract: This paper is devoted to the determination of the surface properties of styrene–divinylbenzene (S-DVB) copolymer modified by 5-fluouracil (5-FU). This new research constitutes a further extension of previous works carried out on S-DVB copolymer modified by 5-Hydroxy-6-methyluracil and melamine. The vital interest of the system realized by the modification of S-DVB by 5-FU due to its applications in many important chemical, biochemical, pharmaceutical, and engineering processes influenced our choice to strengthen this type of study and to fill the gap that exists in this field. The powerful inverse gas chromatography (IGC) technique at infinite dilution was used to determine the various surface thermodynamic parameters of S-DVB copolymer modified by 5-FU by varying the temperature and the modifier percentage. The experimental chromatographic measurements of the retention time and volume of the adsorbed organic solvents on the solid surfaces constituted the key with which we open all the surface interaction parameters between the solvents and the solid materials. The dispersive and polar free energies, the London dispersive surface energy, the various polar acid-base surface energies, and the Lewis acid-base parameters of the modified copolymer were determined using the Hamieh thermal model and the new method allowing the separation between the dispersive and polar interaction energy. The new results were compared to those obtained with the S-DVB copolymer modified by other supramolecular structures such as melamine and 5-Hydroxy-6-methyluracil.

Abstract: Chitosan (CS) and Polyvinylpyrrolidone (PVP)-based nanoparticles (NPs) are promis-ing candidates for developing drug delivery systems due to their biocompatibility, bi-odegradability, and antimicrobial activity. This study aims to evaluate the potential of these NPs for controlled release and biological activity by encapsulating synthetic compounds (bis-THTT, JH1, and JH2) and natural antimicrobials (Honey bee and Propolis). NPs were synthesized using ionic gelation, optimizing the CS:PVP and CS-PVP: sodium tripolyphosphate (TPP) ratios. Encapsulation of the selected com-pounds was carried out, followed by physicochemical characterization using FTIR, TGA, XRD, and AFM. Biological activity was assessed via antimicrobial tests against Escherichia coli and Staphylococcus aureus, and cytotoxicity was evaluated using the MTT assay on 3T3 mouse fibroblasts. Drug release profiles were studied in artificial gastric fluid (pH 1.78). The optimal CS:PVP ratio was found to be 1:0.5, ensuring homogeneous NPs without aggregation. Encapsulation efficiencies ranged between 75–90%, depend-ing on the compound. Antimicrobial assays demonstrated significant inhibition zones for JH1, JH2, Honey bee, and Propolis NPs against E. coli. Cytotoxicity evaluations re-vealed no toxic effects at concentrations of 5 and 10 µg/ml. Controlled release studies confirmed a sustained release of over 180 minutes for all encapsulated compounds. CS-PVP-based nanoparticles effectively encapsulate both synthetic and natural com-pounds, enhancing their stability, antimicrobial efficacy, and controlled release poten-tial. These findings highlight the versatility of CS-PVP-based NPs as innovative plat-forms for drug delivery in biological therapies.

Abstract: Manufacturing aluminum alloy by selective laser melting (SLM) is actively imple-mented in various industries, allowing to reduce the cost of the final product and the time to market. Despite the long existence of the technology, there are still problems associated with improving the quality of SLM products, particularly those with thin walls. The purpose of our work is to study the effect of heat treatment temperatures at temperatures from 260 ºC to 530 ºC for one hour on the tensile mechanical properties, hardness and surface roughness of thin-walled samples made by selective laser melt-ing technology from Al-Mn-Mg-Ti-Zr alloy. Monte Carlo statistical analysis and mod-eling methods were used as the main method of theoretical research. Statistical analysis of the surface roughness of thin-walled specimens manu-factured by SLM technology showed that there were no statistically significant dif-ferences (p-value>0.05) in the specimens before heat treatment and after heat treat-ment. However, data separation by hierarchical clustering method allowed us to es-tablish the presence of strong correlations between roughness parameter Rz and mi-crohardness in the group of samples heat-treated at 530 ºC. The construction and analysis of the centrality of the correlation graphs shows that the parameter with the largest number of statistically significant correlations changes with increasing heat treatment temperature. At temperatures up to 290 ºC the parameter with the largest number of correlations is the strain hardening coefficient, at temperatures from 320 ºC to 500 ºC the Young's modulus becomes the most significant, and at 530 ºC - Rz after heat treatment. The analysis of regression equations for predicting the strain hardening coefficient, Young's modulus and Rz after heat treatment with maximum centrality showed that of all mechanical properties considered in our work, the strength limit, strain corresponding to the strength limit, Young's modulus, modulus along the secant of 0.05% - 0.25% strain and strain hardening coefficient are the most significant. Mod-eling of these values depending on the heat treatment temperature with subsequent validation of the results showed that the new approach to the prediction of physical quantities presented in our work based on the Monte Carlo method gives a better prediction of the experimental results, compared to the empirical equations based on robust regression the only exception is the prediction of the strain hardening coeffi-cient. Metallographic and X-ray phase analysis in conjunction with the results of sta-tistical analysis showed that at increasing the temperature of heat treatment mi-cropores (macrodefects) shift to the boundary of the melt zones with subsequent exit to the surface, which together with the formation of intermetallic phase and the release of titanium and zirconium leads to strain hardening of thin-walled samples obtained by selective laser melting of Al-Mn-Mg-Ti-Zr alloy. As a result of this work, it was found that the maximum strain hardening of thin-walled specimens obtained by selective laser melting technology from Al-Mn-Mg-Ti-Zr alloy is achieved at a heat treatment temperature of 530 ºC within an hour, and the mechanism of hardening has a dual character of dispersion and due to the reduction of macro-defectivity.

Abstract: Sugarcane bagasse (SCB), an organic waste generated in the production of sugar and ethanol, is considered a potential biomass source with its high cellulose content. In this study, SCB was extracted for cellulose using a hydrothermal method with various types of solvents, and then the extracted materials were applied for the food container production. An alkali solvent i.e. sodium hydroxide (NaOH), and non-toxic acids i.e. citric acid and formic acid were included as extractive solvents with two different concentrations (0.25 M and 2.0 M). It was found that the hydrothermal extractions with the alkali has higher cellulose extraction abilities (67.774.0%) than those with the acids (52.557.3%). Using low concentration of alkali with the hydrothermal extraction (H-NaOH_low) had the cellulose extraction ability near to that using high concentration of alkali with the conventional boiling method (B-NaOH_high), 67.7% and 70.5% respectively. Moreover, the extracted cellulose of H-NaOH_low had better mechanical properties than that of B-NaOH_high, reasoned from having lower defective fibers. The high concentration of alkali leads to vigorous reactions and damages the cellulose fibers. Thus, the hydrothermal extraction has a benefit of using less chemicals and then lower environmental impact. In addition, H-NaOH_low fiber was employed for the food container production, and found that the obtained product has the excellent properties comparable with the commercial ones

Abstract: The utilization of empirical correlations for the estimation of thermodynamic functions is a valuable approach for reducing experimental effort and for validating existing data. Established correlations and group contribution methods provide reliable heat capacity estimates for simple organic compounds. The present work assesses the extent of deviations introduced by employing conventional heat capacity correlations for diols. For this purpose, heat capacity differences between the solid, liquid, and gas phases are evaluated based on experimentally determined vapor pressures, enthalpies of vaporisation, heat capacities in the solid and liquid phases, and quantum chemical calculations. It is demonstrated that the structural characteristics of diols result in a significant overestimation of heat capacities when conventional empirical methods are applied. Deviations in the range of 30 – 50 J.K-1.mol-1were observed when compared to consistent experimental data. As part of the evaluation, new group contribution parameters were developed for calculating heat capacities in the solid and liquid phases. Based on these improved data, inconsistencies in literature values for enthalpies of vaporisation (on the order of 10 – 15 kJ·mol-1) could be resolved. Furthermore, a new correlation was derived that allows for the reliable prediction of enthalpies of vaporisation for α,ω-alkanediols from pentanediol to decanediol. The resulting data provide significant advantages for the design of technical processes involving diols as renewable sources and for the accurate modeling of their phase behavior.

Abstract: This study explores the development of an Electronic Nose (E-nose) sensor for fish freshness based on a composite of polyvinyl alcohol (PVA), polyethylene glycol (PEG), and reduced graphene oxide (rGO). The sensor leverages the unique properties of the PVA-PEG polymer matrix, such as its flexibility and moisture responsiveness, in combination with the electrical conductivity of rGO. The PVA-PEG/rGO composite was synthesized through a low-temperature embedding process to ensure the preservation of sensitive biomolecules and prevent thermal degradation. This sensor demonstrates high sensitivity to volatile amines released during fish spoilage, providing real-time food monitoring to maintain freshness. Electrical resistance changes in the rGO network, influenced by the polymer's interaction with spoilage gases, were correlated with fish freshness levels. The low-cost, easy fabrication and environmentally friendly nature of the PVA-PEG/rGO E-nose sensor make it a promising candidate for use in packaging or direct contact with fish products in the food industry. This study highlights the potential for extending shelf life and reducing food waste through rapid spoilage detection.

Abstract: Banana is one of Ecuador’s primary export fruits, globally recognized for its high quality. Its scientific name is Musa paradisiaca, and it is widely consumed due to its nutritional value. However, postharvest preservation presents a significant challenge, mainly due to the accelerated ripening and deterioration processes that occur during storage and transportation. In this study, the effect of edible coatings formulated with whey, agar, starch, and glycerol was evaluated on the physicochemical properties of green bananas stored for 28 days at 13 °C and 95% relative humidity. Parameters such as weight loss, firmness, peel color, pH, titratable acidity, total soluble solids, and structural changes were measured. The statistical analysis (ANOVA and Tukey HSD) revealed highly significant differences among treatments. The formulation containing whey, agar, starch, and glycerol showed superior performance, with better firmness retention, lower weight and color loss, a more stable pH, and a slower increase in °Brix, indicating delayed ripening. Compared to the uncoated control, this coating effectively postponed physio-logical deterioration without compromising fruit quality. These findings support its use as a functional and sustainable postharvest strategy to extend the shelf life of Musa paradi-siaca.

Abstract: A nuclear facility undergoes decommissioning when it is no longer in use. Hazardous sites get decontaminated during decommissioning to protect workers, communities, and the environment. One decontamination technique involves peel-off gels made from polyvinyl alcohol (PVA). Cassava starch is a natural polymer. Cassava starch is a natural ingredient that is readily available, non-toxic, and environmentally friendly. Cassava starch, which is abundant in Indonesia in the form of processed flour, was used in this study as a peel-off gel material for metal ion decontamination. Cassava starch was synthesized and became denser and tighter upon the addition of glycerol. The starch-glycerol gel interacted with material add-ins like glass, metal plates, aluminum, and ceramics. A starch-glycerol gel can form a 24-27°C film for 24 hours. The analysis revealed that starch-glycerol gel could create a film and bind metal ions. The type of metal and the contaminated substance had a substantial impact on the metal ion binding outcomes. Extracting all metal ions from the contaminated material media was possible based on the concentration measurements. Therefore, starch-glycerol gel is a suitable alternative for cleaning surfaces and reducing the presence of heavy metal-contaminated materials. By directly testing the gel's application on radioactively contaminated objects, it is possible to gain a deeper understanding of how effectively starch-glycerol gel reduces surface contamination from radioactive compounds.

Abstract: This work presents a compact, easy-to-manufacture, low-cost, and friendly mechanism capable of producing samples encapsulated in a polymeric material of the same quality as those obtained from commercial equipment. The device is easy to manufacture, has efficient maintenance, is low-cost, and can also be used in any commercially available hydraulic press. It was designed considering factors such as the requirements of the system, the geometry of the sample, and the dissipation of heat. The House of Quality (HoQ), a key tool within the Quality Function Deployment (QFD) methodology, was utilized in the design of a this device to ensure it met both customer needs and technical requirements effectively. The HoQ matrix was then used to ensure that the operation of the device was safe, which included a prioritized list of customer requirements, their relative importance, and their correlation with technical specifications, as well as benchmarks comparing the device’s performance against competitors. It affirms that the designed devices are capable of mounting a metallography specimen, allowing easy handling and conditioning of the surface of interest. It also adapts to any commercial hydraulic press, making it a versatile and accessible solution.

Abstract: The reaction of the bulky ligand 1,2-bis-(di-tert-butylphosphinomethyl)benzene,1 with [Ni(DME)Cl₂], 3, DME = 1,2-dimethoxyethane, at room temperature over extended periods, affords the new blue Zwitterionic complex [(1,2-C₆H₄-CH₂P^tBu₂-2-C₆H₄-CH₂P(H)^tBu₂)₂NiCl₃], 4, which contains a phosphonium group and an anionic nickel trichloride. This complex decomposes in alcohols such as methanol and the solution turn yellow. A discussion of the possible mechanism leading to the observed product is presented. Key to this is identification of the source of the phosphonium proton, which we speculated to arise from trace water in the initial nickel complex. To prove that trace water was present in [Ni(DME)Cl₂] a sample of this precursor was reacted under similar condition with anhydrous DMF alone. In addition to the known complex [Ni(DMF)₆)]²⁺[NiCl₄]^2-, 5, we identified the trans-diaqua complex [Ni(Cl)₂(H₂O)₂(DMF)₂], 6, which proved the presence of trace water. Interestingly in dimethylformamide [(1,2-C₆H₄-CH₂P^tBu₂-2-C₆H₄-CH₂P(H)^tBu₂)₂NiCl₃] exhibits thermochromic properties: an ambient temperature pale blue solution changes colour reversibly to yellow on cooling. This behaviour is specific to DMF and is related to the solvato-chromic behaviour exhibited by related DMF nickel complexes. A discussion of the NMR spectra of compound 4 in a range of solvents is presented. The structures of the previously prepared molybdenum complex, [1,2-(C₆H₄-CH₂P^tBu₂)₂Mo(CO)₄] and the bis-(phosphine sulfide) of the ligand, [1,2-(C₆H₄-H₂P(S)^tBu₂)₂], 5, are described for structural comparative purposes.