Chemistry and Materials Science

Abstract: Quantitative structure–activity relationship (QSAR) modeling has traditionally relied on expert-designed molecular descriptors to encode chemical structures. DeepSnap is a descriptor-free QSAR approach that converts three-dimensional molecular structures into image representations and feeds them directly into convolutional neural networks for activity prediction. The method generates a conformer for each molecule, renders it as a color-coded molecular image, and captures omnidirectional snapshots from systematically varied viewing angles. This review traces DeepSnap from its introduction in 2018 to its current state. The method has been applied to 35 nuclear receptor endpoints from the Tox21 10K library (mean AUC 0.884), 59 molecular initiating event models spanning the full Tox21 target panel, rat hepatic clearance (ensemble AUC 0.943), and blood–brain barrier penetration (ensemble AUC 0.936). An ensemble strategy combining image-based and descriptor-based predictions has consistently outperformed either approach alone. The computational pipeline has evolved from a DIGITS/Caffe/Jmol system to a TensorFlow/Keras/PyMOL framework. Limitations include endpoint-dependent parameter sensitivity, class imbalance effects, the absence of direct comparisons with graph neural networks, and an interpretability gap addressed in part by CAM-family visualization in the AI-SHIPS platform and S-COPHY. Future directions include systematic application of explainable AI methods, automated hyperparameter optimization, and integration with graph-based approaches.

Abstract: This paper was about creating and testing quality, microbial safety, chemical stability, and shelf life of CBD infused bottled water. Regular water does not mix well with lipophilic cannabidiol, which results in dose inconsistency, degradation, microbial contamination, and limited stability. To counteract these problems, a controlled CBD incorporation method was combined with clean, room bottling and systematic quality control protocols. The bottled water was subjected to various tests after being stored for 28 days, including cannabidiol concentration, degradation products, physicochemical parameters (pH, total solids, water activity) and microbial safety, total plate counts, yeast, mold, and pathogenic bacteria. CBD concentration was maintained with negligible degradation and microbial analyses revealed that total counts were low and no pathogens were detected. This proves that aseptic processing is very effective. Physicochemical parameters did not change, which means that the beverage matrix was not affected by either the addition of CBD or the storage. These results guarantee consistent potency, chemical integrity, microbial safety and product stability effectively solving the problem of producing CBD beverages. The paper demonstrates a reliable method of making safe and high, quality CBD functional beverages with a good shelf life. The results are relevant for manufacturing operations of different scales and supply insight on standardized production, quality monitoring, and storage practices. This research is in line with regulatory compliance and consumer safety and consistent product performance, providing a foundation for the safe commercialization of CBD-infused bottled water.

Abstract: Tropical lignocellulosic residues offer regionally abundant feedstocks for lignin-containing nanocellulose composites, but their value cannot be inferred from biomass origin or bulk lignin content alone. This review reframes the field as an interphase engineering problem, distinguishing between residual-lignin nanofibrils, redeposited-lignin systems, lignin-nanoparticle assemblies, compatibilized thermoplastic hybrids, and all-lignocellulosic sheets. The evidence is weighted according to feedstock geography, lignin state, nanocellulose morphology, moisture history, shaping route, and application-relevant testing. The synthesis indicates that tropicality matters through ash, extractives, contamination, water retention, storage stability, and processing logistics. Mill-concentrated residues, especially oil palm streams and sugarcane bagasse, offer the most credible near-term platforms because wet preprocessing and fractionation can be integrated locally. Decentralized residues, including pineapple leaf fiber and banana pseudostem, remain promising only when stabilization and contamination control are solved near the source. Finely distributed lignin often enhances UV shielding, antioxidant response, oil resistance, and selective wetting, whereas coarse or redeposited lignin often compromises fibrillation, transparency, and interphase continuity. Packaging layers, paper-like structures, coatings, and selected porous media emerge as high-confidence product windows; thermoplastics are medium-confidence, and biomedical, additive-manufacturing, and nano-reactor claims remain conditional.

Abstract: Sulforaphane (SFN), a bioactive compound sourced from cruciferous vegetables, offers significant antioxidant and anti-inflammatory benefits yet, its stability in animal feed is a challenge. Nanotechnology-based encapsulation, specifically ionic gelation, has demonstrated efficacy in improving the stability and bioavailability of SFN. This review examines the application of natural polymers such as chitosan and alginate in ionic gelation for the encapsulation of SFN. It also discusses how these polymers can prevent SFN from degrading while traversing the digestive tract. Encapsulated SFN has shown enhanced nutritional absorption, elevated immune responses, and reduced oxidative stress in animals. However, challenges persist in identifying optimal methods for encapsulating various species, including enhancing encapsulation effectiveness, particle size, and controlled release mechanisms. Additionally, regulatory concerns regarding the safety and environmental impacts of nanoparticles in feed must be addressed. Future research should focus on improving encapsulation techniques and ensuring the safe application of SFN-loaded nanocarriers in livestock feed.

Abstract: An optimized method of triclosan MIPs using a design of experiments (DOE) strategy was developed. The concentrations of methacrylic acid (MAA, monomer), 2-hydroxyethyl methacrylate (HEMA, co-monomer), and acetonitrile (ACN, solvent) were chosen as the critical parameters for the preparation process since they affect imprinting efficacy, morphological structure, and release profile of the material. A Box-Behnken design was utilized for the evaluation of how these factors influence the imprinting factor (IF). The optimized formulation revealed proper IF value indicating efficient molecular recognition. FTIR analysis validated the presence of acrylate-based bonds in the network structure. In addition, SEM images indicated a porous and aggregated structure of MIPs, which facilitated the accessibility of imprinted cavities. Release kinetics revealed two-phase profiles characterized by a moderate initial stage followed by sustained release up to 48 h. The Korsmeyer-Peppas model represented a better correlation (R² = 0.9754) compared to other kinetic models, implying complex diffusion-controlled release processes. Finally, MD simulations confirmed the experimental findings since MAA exhibited higher binding frequencies with triclosan than HEMA, proving its dominant role in molecular recognition.

Abstract: Li-ion batteries (LIBs) are seeing increasingly widespread adoption across consumer electronics, electric vehicles, and grid-scale energy storage systems, yet their susceptibility to thermal runaway remains a concern. This study evaluates ethoxy(pentafluoro)cyclotriphosphazene (PFPN) as an electrolyte additive to improve electrolyte flammability and thermal stability without compromising electrochemical performance. Electrolyte flammability was quantified using Self-Extinguishing Time (SET) measurements, which revealed that PFPN significantly suppresses combustion. At 4 wt% PFPN, 67% of electrolyte samples failed to ignite despite extended ignition exposure, and the average SET decreased by 43% (from 51 s g⁻¹ to 29 s g⁻¹). Differential Scanning Calorimetry (DSC) further demonstrated improved thermal stability, with the onset of solvent decomposition delayed by ~30 °C at 4 wt% PFPN. Ionic conductivity modestly decreases (11%, from 10.26 to 9.12 mS cm⁻¹ at 4 wt% PFPN). Electrochemical testing showed negligible impact on battery performance. Graphite||Li and NMC811||Li half-cells containing PFPN exhibited comparable capacity retention to baseline cells. NMC811||Graphite pouch cells were used to further evaluate extended cycling and rate capability, PFPN containing cells demonstrated similar capacities even after prolonged cycling and high-rate operation. Overall, PFPN provides effective flame retardance at concentrations as low as 4 wt% while maintaining electrochemical compatibility, making it a promising additive for enhancing thermal stability of LIB electrolytes.

Abstract: Ammonia (NH₃), as an indispensable chemical in modern agriculture and industry, has long been produced on a large scale through the traditional Haber-Bosch process. However, this process is not only highly energy-intensive but also accompanied by substantial CO₂ emissions, necessitating the development of green alternatives. Meanwhile, nitrate (NO₃−) pollution in water bodies has become increasingly severe, posing significant threats to both ecosystems and human health. In this study, we successfully designed a bimetallic iron-cobalt organic framework (FeCo-MOF) catalyst and, for the first time, applied it to the electrocatalytic nitrate reduction reaction for ammonia synthesis. Experimental results demonstrate that at a working potential of −1.5 V (vs. SCE), the catalyst exhibits outstanding catalytic performance, achieving a current density of 52.17 mA/cm² and a remarkable NH₄⁺ Faradaic efficiency of 97.90%, significantly surpassing those of single-metal Fe-MOF and Co-MOF counterparts. Through spectroscopic characterization and electrochemical analysis, we elucidated the synergistic mechanism of the Fe-Co bimetallic active sites. The scientific significance of this work lies in its dual contributions: providing an efficient electrocatalytic strategy for nitrate pollution remediation while pioneering a low-carbon-emission approach to green ammonia synthesis, thereby holding substantial environmental and energy implications.

Abstract: This manuscript evaluates the electrochemical corrosion resistance of diamond-like car-bon (DLC) coatings deposited via High-Power Impulse Magnetron Sputtering (HiPIMS) on AISI 52100 steel in synthetic seawater. While AISI 52100 steel is valued for its hardness, it is highly susceptible to localized and uniform corrosion in chloride-rich marine environ-ments. In this study, samples were characterized using Raman spectroscopy to analyze sp2/sp3 bonding, and their corrosion behavior was assessed through potentiodynamic po-larization, linear polarization resistance (LPR), and electrochemical impedance spectros-copy (EIS) over 24 hours of immersion. Results demonstrated that the DLC coatings signif-icantly enhanced electrochemical stability, shifting corrosion potentials toward more no-ble values and reducing corrosion current densities by several orders of magnitude com-pared to the uncoated substrate. EIS data revealed high polarization resistance and effec-tive barrier properties, despite a calculated total porosity of 3.06% resulting from intrinsic micro-defects. Although localized subsurface degradation and minor flaking were ob-served at defect sites, the HiPIMS-deposited DLC coatings effectively mitigated the corro-sive impact of synthetic seawater, providing a robust protective barrier for high-precision steel components.

Abstract: It is shown that the empirical Williams-Landel-Ferry (WLF) and Vogel-Fulcher-Tammann (VFT) formulas, as well as the semiempirical formulas of other researchers, for the viscosity η in the glass transition region are, in fact, hyperbolic functions of temperature with corresponding relationships between their parameters. The hyperbolic dependence can be derived from the universal expansion of ln(η) into a Taylor series in a small temperature parameter near the glass transition temperature. The applicability of the principle of corresponding states follows from this expansion. A new two-parameter formula in the form of a second-degree polynomial is proposed for ln(η) in the glass transition region. This formula contains physically significant parameters and adequately describes the available experimental data for individual glass-forming substances.

Abstract: The removal of thorium from contaminated water sources is crucial for environmental protection and nuclear waste management. Herein, we present a dual-strategy design of a thiophene-integrated porphyrin covalent organic framework (TAPP-BTD-COF) that combines rigid macrocyclic scaffolds with flexible thiophene linkages, incorporating complementary N and S donor sites. This tailored COF achieves efficient and selective capture of Th(IV) from acidic aqueous solutions. By leveraging the topological arrangement of the porphyrin core to modulate the conformation of thiophene-based connectors, a coordination environment with N–S synergistic sites is created, which significantly enhances Th(IV) selectivity over competing ions. At pH 4.5, the synthesized TAPP-BTD-COF exhibits a high adsorption capacity of 437.18 mg g-1 and reaches equilibrium within 20 minutes. It demonstrates exceptional selectivity for Th(IV), with a separation factor exceeding 2.6×10³ relative to common interfering ions, and retains over 90% adsorption capacity after three consecutive cycles. Mechanistic studies confirm that the high performance originates from N–Th / S–Th dual-dentate coordination. This work provides a strategic design of functional COFs for thorium recovery and represents a highly efficient adsorbent system for Th(IV) removal from aqueous streams.

Abstract: Trace water is one of the most critical matrix contaminants in ultra-high purity (UHP) process gases, like argon (Ar) and nitrogen (N₂), and many others. Even trace amounts can severely degrade the quality of many products reliant on these gases. Despite its importance to advanced technology sectors, notably semiconductor manufacturing, it has proven quite difficult to realize preparative or analytical trace water metrology over the full amount fraction range needed or in the broad spectrum of industrially relevant matrix gases. Within the EU-funded PROMETH2O project consortium, this challenge has been addressed through the development or significant improvement of traceable measurement methods and standards spanning 5 nmol mol⁻¹ to 5 µmol mol⁻¹, tailored for use in UHP process gas production, such as Ar, N2 and hydrogen (H2). The measurement ranges were extended and the uncertainties were improved, while being consistent with current best practice at primary humidity standards laboratories. These capabilities were validated in applications relevant to process instrumentation and the gas industry. A distributed metrological infrastructure at various European National Metrology Institutes and partner sites now provides SI-traceable trace water measurements in various UHP, strongly supporting and extending the calibration capabilities for the gas and semiconductor industries and the associated stakeholders.

Abstract: This article presents the results of tests evaluating the physical and mechanical properties of a modified hydraulic concrete formulation based on Portland cement, intended for use in general construction. The additive consists of post-alcohol distiller’s grains (PaB), soapstock (Sp), caustic soda (NaOH), granite dust (Gr) and acrylic latex (Lx). These components contribute to transforming the strength characteristics of concrete in compression and bending, as well as its water absorption, water permeability and chemical resistance. Based on the results obtained, the effectiveness of the additive was assessed, as was the quantitative improvement in concrete properties, including an evaluation of the life cycle of reinforced concrete structures in aggressive environments. According to the research results, an optimal composition was obtained which increases compressive strength by 6.2%, flexural strength by 7.9%, decreases water absorption by 50.1%, decreases the filtration coefficient by 97.4%, and increases chemical resistance by 42.8%.

Abstract: It is necessary to develop a sensitive and selective analytical method for detecting organophosphate insecticides, such as malathion, for environmental protection. Herein, we have designed an innovative sensing platform that incorporates silver nanoparticles (AgNPs) into molecularly imprinted polymers (MIPs), with AgNPs synthesized via in situ silver ion reduction during the precipitation polymerization of the MIP. Integrating AgNPs into MIP allows us to leverage both the selectivity and high sensitivity of molecular imprinting technology and the enhanced surface-enhanced Raman scattering (SERS) properties of AgNPs. The sensors demonstrate a linear detection range of 0.005-5 µg/ml and a limit of detection (LOD) of 0.005 µg/ml for malathion in water solution. The sensor is tested and evaluated in spiked drinking and tap water, obtaining recovery rates ranging from 93% to 100.5%. The AgNPs@MIP SERS sensor provides a rapid, selective, and sensitive approach for malathion detection, promising to develop an analytical tool for environmental and agricultural monitoring of organophosphate compounds.

Abstract: The development of new chronobiotics, substances capable of selectively modulating the parameters of circadian rhythms, is hampered by the fragmented nature and limited volume of available experimental data.In the present study, a comprehensive evaluation of the applicability of the SMILES-Transformer architecture to the classification of circadian rhythm modulators was performed using the specialised ChronobioticsDB resource, and the first systematic virtual screening of the SAVI (Synthetically Accessible Virtual Inventory) library of synthetically accessible compounds for chronobiotic activity was carried out. Rigorous protocols were applied for model training and validation: Data-Efficient Modeling (DEM) assessment with 20 repeats, repeated scaffold validation (5 × 5), and a comparative analysis of training strategies (feature-based vs. end-to-end fine-tuning). The influence of three variants of circadian-effect labelling (raw, aggregated, and expert-curated) and three loss functions (BCE, Focal Loss, and Asymmetric Loss) on the quality of multi-label classification was investigated. The results demonstrate that systematic hyperparameter optimisation in end-to-end mode provides the best predictive performance (ROC-AUC 0.666 for the effect_coarse task), whereas standard fine-tuning without optimisation leads to overfitting (ROC-AUC 0.470). Scaffold validation confirmed the ability of the model to generalise to structurally novel compounds (ROC-AUC 0.587). Expert aggregation of labels improved the recognition of rare classes (F1-macro 0.254 versus 0.148 for the raw labelling). Based on the trained models, a consensus virtual screening of the SAVI library was performed using four independent classifiers (classf, effect_coarse, target, mechanism). From more than five million compounds, 10,000 of the most promising candidates were selected, among which 34 super-candidates (consensus score > 0.9) and 435 strong candidates (> 0.8) were identified. Analysis of the predicted targets revealed dominance of the CLOCK-BMAL1 complex (60.49%), while among effects the circadian phase shift prevailed (37%). All identified candidates are synthetically accessible and are recommended for prioritised experimental verification.

Abstract: The development of efficient, visible light responsive and magnetically recoverable photocatalysts remains a critical challenge in wastewater remediation, particularly for the degradation of persistent azo dyes. In this study, a hierarchical nanocomposite consisting of NH₂-MIL-88B(Fe)-derived Fe₃O₄@porous carbon coupled with graphitic carbon nitride (g-C₃N₄) was successfully synthesized via a controlled pyrolysis and heterostructure assembling strategy. The NH₂-MIL-88B(Fe) precursor was synthesized solvothermally and subsequently carbonized at 500 °C under a nitrogen atmosphere to yield Fe₃O₄ nanoparticles embedded in a porous carbon matrix. The Fe₃O₄@porous carbon was then integrated with exfoliated g-C₃N₄ through ultrasonication assisted self-assembling to form a heterojunction nanocomposite. Structural, morphological, and optical characterizations confirmed the formation of a hierarchical porous architecture with enhanced visible light absorption and efficient charge separation. The photocatalytic performance was evaluated using methyl orange (MO) and Congo red (CR) dyes under visible light irradiation at λ > 420 nm, achieving degradation efficiencies of 98.6% and 96.8%, respectively, within 90 minutes at a catalyst dosage of 0.5 g L⁻¹. The composite exhibited excellent magnetic recoverability with a saturation magnetization of 32.4 emu g⁻¹, enabling facile separation using an external magnetic field. Mechanistic investigations revealed a Z scheme charge transfer pathway with dominant reactive species including •OH and •O₂⁻ radicals. The nanocomposite maintained over 92% of its photocatalytic efficiency after five cycles, demonstrating high stability and reusability. This work highlights a scalable strategy for designing multifunctional photocatalysts for environmental applications.

Abstract: This paper develops, implements, and uses integrated global and local geometric modelling of ellipsoids and transforms curvatures and shapes into energy metrics that predict potential curvature-driven self-assembly driving force pathways into fibers and films. Global parameterization is based on eccentricities and the local parameterization, based on mean and Gaussian curvatures, is mapped into shape and curvedness parameterizations that clearly distinguish critical shape effects from curvedness effects in contrast to mean and Gaussian curvatures. Finally, the geometric modelling is transformed, through a liquid membranology model, into bending energy densities that point the ways to fiber and film assembly pathways.

Abstract: The Iulia Felix is a 2nd century AD Roman wreck discovered on the seabed off Grado in 1986. After being recovered, the hull was dismantled and its components were treated with PEG 4000 at high concentrations and temperatures. The treatment and drying pro-cess were completed in 2003. While awaiting exhibition, the wreck elements were stored in a stockroom, where they were preserved for over 20 years. However, this prolonged storage has introduced new variables. In particular, salt efflorescence has appeared on the surfac-es of some elements, raising concerns about potential further degradation. This made in-vestigating this efflorescence and studying how environmental conditions may affect the state of the treated wood particularly pertinent. The efflorescence was analysed using mi-croanalysis performed with a scanning electron microscope equipped with an energy dis-persive spectroscopy probe (EDS), X-ray powder diffraction (XRPD), and Fourier transform infrared (FTIR) spectroscopy. To verify the effect of climate on the treated material, some samples were exposed to severe but realistic humidity levels of 35% and 85% for an ex-tended period until equilibrium was reached. Analysis of the efflorescence revealed the presence of iron- and sulphur-based com-pounds, namely hydrated ferrous sulphates, calcium sulphate and hydrated iron oxides. This indicates that the ship’s elements had been affected by a corrosion process typically associated with the degradation of metal components. This process begins in a maritime environment and is completed in a humid, oxidative environment following artefact re-covery. Moreover, the presence of PEG in the efflorescence indicates that the artefact un-derwent unforeseen conditions after treatment that caused PEG to migrate to the surface over time. Environmental tests showed that using PEG 4000 for treatment significantly slowed down hygrometric exchange with the environment. However, exposure to a dry climate resulted in limited deformation due to minimal mass change (less than 1% for both mass and surface area), whereas prolonged exposure to a humid environment caused an 11% mass increase (due to water vapour absorption), resulting in a ca. 5% increase in sur-face area. This phenomenon was accompanied by the onset of minor cracks. In some cases, however, the samples fractured. Overall, this work contributes to the ongoing under-standing of the preservation challenges faced by underwater archaeological finds, partic-ularly with regard to treatment with high molecular weight PEG. It highlights the need for continuous monitoring to address degradation and its impact on the structural integrity of the wrecks, and provides a basis for future conservation strategies in museums.

Abstract: Efficient pretreatment is essential for improving the conversion of lignocellulose into fermentable sugars and bioethanol. In this study, choline chloride–monoethanolamine (ChCl-MEA)-based ternary deep eutectic solvents containing H₂O₂, NaHCO₃, Na₂S, or ethylene glycol were prepared and applied to pretreatment of Dendrocalamus brandisii. Among the tested systems, ChCl-MEA-Na₂S showed the best overall pretreatment performance, achieving 92.8% delignification and 86.1% cellulose retention. It also effectively disrupted lignin–carbohydrate associations, reduced lignin shielding and generated a more accessible cellulose-rich substrate for bioconversion. In the following separation enzymatic hydrolysis and fermentation, 92.2% cellulose in substrate was conversed to glucose and 17.49 g/L ethanol was obtained via the fermentation of enzymatic hydrolysate. Taking the bioconversion of substrate into consideration, the ChCl-MEA-H₂O₂ and ChCl-MEA-Na₂S were recovered for full components utilization. Especially, the carbon dots produced from the degradation compounds in ChCl-MEA-H₂O₂ DESs had favorable antioxidation and antibacterial performance due to the oxygen-containing group caused by oxidation of H₂O₂.

Abstract: Optical spectroscopy provides several useful information about polymeric ultrathin films by combining interferometric and optical absorption data contained in the UV-Vis-NIR spectra. In particular, the UV-Vis-NIR spectrum of an ultrathin polymeric film contains information about the film thickness, structural disorder, bandgap energy, type of electron transition model (direct/indirect, allowed/forbidden), cutoff wavelength (i.e., the opaque/transparent switching wavelength), etc. Here, these properties have been determined for a model semi-crystalline polymer (polyethylene terephthalate, PET) in form of ultrathin film before and after a mild mechanical deformation treatment (manual stretching). It has been found that E_U and E_g parameters are not strictly depending on mechanical deformation due to their main dependence on chemical composition/constitution of the polymer; consequently E_g can be used for polymer identification in the case it has a dielectric nature.

Abstract: The alkaline oxidation of pine wood powder (Pinus sylvestris) by oxygen to produce vanillin and cellulose has been studied. The influence of temperature and catalyst (CuO) on the yield of vanillin, other monophenols and lignocellulosic residue (LCR) has been studied over a wide temperature range (120-220 °C). The highest vanillin yield obtained (49 wt.%) surpasses previously reported values. This can be attributed to the high oxidation rate, intense mass transfer, and optimal temperature conditions (12-15 minutes; stirring speed 1200 rpm; 180 °C). Within the temperature range of 120-180 °C, the use of a catalyst slightly increased the maximum vanillin yield (approximately 10% relative). The cellulose yield in the process attained 28-45% based on its initial content in wood. The highest vanillin yield was attained under harder conditions compared to those for cellulose production. Catalyst use accelerated the process, but this effect decreased to zero as temperature increased to 160 °C. The decrease in apperent activation energy as temperature increases can be explained by the transition of the process from a kinetic mode at lower temperatures (120-140 °C) to a diffusion-controlled regime under the conditions of maximum vanillin yield. The structure of native lignin in softwood is discussed.