jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Daniela Pravato Viera | Bruna Louise Silva | Marindia Decol | Daniela Becker
Source: Polymer Engineering and Science (article, 2025-02-24)
Field: Materials Science — Polymers and Plastics

Investigation into the effects of the combined addition of titanium dioxide and hexagonal boron nitride nanoparticles on the properties of low‐density polyethylene and ethylene vinyl acetate blends Abstract This study investigates the effects of the isolated and combined addition of titanium dioxide (TiO 2 ) and hexagonal boron nitride (hBN) nanoparticles on the thermal, mechanical, and optical properties of a linear low‐density polyethylene (LLDPE) and ethylene vinyl acetate (EVA) blend. Microscopy observations showed that hBN nanoparticles coarsened the co‐continuous LLDPE/EVA morphology. Thermal analysis revealed altered properties, including increased transition temperatures and reduced stability with nanoparticle incorporation. While individual nanoparticles had minimal effects on elastic modulus ( E ), their combined use increased E by 21% compared to pure LLDPE/EVA, indicating a synergistic effect. The results suggest that the location may have influenced the UV blocking. TiO 2 , effectively dispersed in EVA, enhanced UV‐B radiation blocking, whereas hBN showed less efficacy. The combination of TiO 2 and hBN nanoparticles in LLDPE/EVA blends resulted in significant changes to the mechanical properties, suggesting a synergistic potential between the particles, with TiO 2 being particularly effective in blocking UV‐B radiation. Highlights The combination of nanoparticles altered the thermal and mechanical properties. TiO 2 showed greater effectiveness in blocking UV‐B. hBN influenced the co‐continuous morphology of the LLDPE/EVA blend. The dispersion of TiO 2 in EVA was effective in blocking UV‐B radiation. Hybrid nanocomposites resulted in a 21% increase in Young's modulus. Materials science ; Hexagonal boron nitride ; Titanium dioxide ; Ethylene-vinyl acetate ; Polyethylene ; Boron nitride ; Vinyl acetate ; Nanoparticle ; Boron ; Low-density polyethylene ; Ethylene ; Titanium ; Chemical engineering ; Composite material ; Polymer ; Nanotechnology ; Organic chemistry ; Catalysis ; Copolymer ; Metallurgy ; Graphene Polymer Nanocomposites and Properties ; Polymer Nanocomposite Synthesis and Irradiation ; Material Properties and Applications
Authors: Nashira H. Ridgeway | Kyle K. Biggar
Source: Proteomes (review, 2025-08-11)
Field: Chemistry — Organic Chemistry

Uncovering Enzyme-Specific Post-Translational Modifications: An Overview of Current Methods Post-translational modifications (PTMs) govern a multitude of protein functions within the cell, surpassing the basic function(s) encoded directly within the amino acid sequence. Despite the historical discovery of PTMs dating back over a century, recent technological advancements have facilitated the rapid expansion of the known PTM landscape. However, the elucidation of enzyme-substrate relationships responsible for PTMs, particularly for those less studied, remains a challenging endeavor. This review provides an extensive overview of methods employed in the discovery of enzyme-specific substrates for PTM catalysis. Beginning with traditional experimental approaches rooted in chemistry, biochemistry and cell biology, this review progresses to recently developed computational strategies tailored for identifying enzyme-substrate interactions. The analysis reflects on the remarkable progress achieved in PTM research to date, underscoring the increasing role of computational and high-throughput techniques in expediting enzyme-substrate discovery. Furthermore, it highlights the potential of artificial intelligence to revolutionize PTM research and emphasizes the importance of unbiased high-throughput analysis in advancing our understanding of PTM networks. Ultimately, the review advocates for the integration of sophisticated computational strategies with experimental techniques to unravel the complex enzyme-substrate networks governing PTM-mediated cellular processes. Computational biology ; Substrate specificity ; Expediting ; Drug discovery ; Function (biology) ; Computer science ; Substrate (aquarium) ; Biochemical engineering ; Data science ; Nanotechnology ; Chemistry ; Biology ; Enzyme ; Bioinformatics ; Biochemistry ; Engineering ; Cell biology ; Materials science Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Computational Drug Discovery Methods
Authors: Antonija Jelčić | Anamarija Raspudić | Danijela Barić | Ana Ratković | Ivana Šagud | Paula Pongrac | Dora Štefok | Martina Bosnar | Sunčica Roca | Zlata Lasić | Ilijana Odak | Irena Škorić
Source: Preprints.org (preprint, 2025-06-10)
Field: Chemistry — Organic Chemistry

Charged Thienobenzo-1,2, 3-Triazoles as Especially Potent Non-Selective Cholinesterase Inhibitors: Design, Anti-Inflammatory Activity and Computational Study This study presents the synthesis and evaluation of novel charged thienoben-zo-1,2,3-triazoles as non-selective cholinesterase inhibitors (AChE and BChE), including their anti-inflammatory properties and computational analysis. Fifteen derivatives were synthesized via photochemical cyclization and triazole core quaternization. The compounds were tested for AChE and BChE inhibition, showing greater potency and selectivity toward BChE. The most potent compound, derivative 14, inhibited BChE with an IC₅₀ of 98 nM, while derivative 9 also demonstrated significant anti-inflammatory activity by inhibiting LPS-induced TNF-α production (IC₅₀ = 0.66 µM). Molecular docking revealed that triazolium salts form key π-π and electrostatic interactions within enzyme active sites. In silico predictions indicated favorable ADME-Tox properties for compounds 9 and 11, including low mutagenicity and moderate CNS permeability. These results highlight the potential of novel charged triazoles as peripherally selective cholinesterase inhibitors with added anti-inflammatory effects. Cholinesterase ; Pharmacology ; Triazole ; Chemistry ; Combinatorial chemistry ; Medicine ; Organic chemistry Synthesis and biological activity ; Computational Drug Discovery Methods ; Synthesis and Characterization of Heterocyclic Compounds
Authors: S. Nikila | S. Harini | Attar Kubaib | Predhanekar Mohamed Imran | S. Guhanathan
Source: Journal of Applied Polymer Science (article, 2025-04-08)
Field: Materials Science — Biomaterials

Biopolymeric Polyesters as Multifunctional Materials—A Study on <scp>pH</scp> Responsiveness, Antibacterial Efficacy and Docking Insights ABSTRACT This work focuses on developing and evaluating a pH‐sensitive biopolymeric hydrogel by utilizing a solventless green approach method involving Citric acid, 1,2 propanediol, and Furoic acid. The two‐step condensation reaction is implemented to execute the straightforward poly‐esterification process. The formation of the hydrogel was detected by applying the techniques of FTIR and NMR ( 1 H and 13 C) spectroscopy. Swelling equilibrium studies of the hydrogels were investigated in a variety of pH conditions, ranging from 2.0 to 11.0. The findings of the swelling percentages suggested that the proportion of swelling was substantially higher at alkaline pH than at acidic pH. Scanning electron microscopy investigation demonstrated the hydrogel's leaf like structure and its porous nature. The synthesized hydrogel had an excellent antibacterial zone of inhibition against gram‐positive pathogen Bacillus subtilis . Molecular Docking and DFT were implemented in the computational analysis to investigate the synthesized compounds' mechanism of action with drugs. It demonstrates that furoic acid and propanediol contribute to achieving biological activity. The Blood–brain barrier (BBB) value of this compound favors well with the drug and implies that it overcomes the toxicities and drug resistance. Polyester ; Docking (animal) ; Antibacterial activity ; Chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Bacteria ; Biology ; Engineering biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Hydrogels: synthesis, properties, applications
Authors: Kafi Mohamed Hamed | Ermias Girma Aklilu | Temesgen Abeto Amibo | Ebise Getacho Bacha
Source: Advances in Polymer Technology (article, 2025-01-01)
Field: Materials Science — Biomaterials

Optimizing of Nanocellulose Extraction From Highland Bamboo Arundinaria Alpina for Sustainable Bio‐Nanomaterials via Response Surface Methodology Nanocellulose (NC) extraction from agricultural waste and lignocellulosic biomass residues has drawn considerable interest due to its low cost and wide availability. The environmental issues linked to nonrenewable materials have underscored the need for renewable alternatives that are biocompatible, biodegradable, and eco‐friendly. This study aimed to investigate the potential of Ethiopian highland bamboo Arundinaria alpina for NC extraction by using acid hydrolysis. An experimental design incorporating response surface methodology (RSM) was applied to identify the optimal hydrolysis process parameters for NC extraction. The optimum conditions for NC extraction were a reaction time of 60 min, temperature of 40°C, and acid concentration of 61.40 wt%, with a yield of 43.15%. Bamboo and extracted NC were characterized for their chemical composition, particle size distribution, and crystallinity, using Fourier‐transform infrared spectroscopy (FTIR), dynamic light scattering (DLS), and X‐ray diffraction (XRD), respectively. The resulting NC had a particle size of 79.64 nm. XRD analysis revealed the crystallinity indices of the bamboo and its corresponding NC was 44.60% and 74.07%, respectively. These results indicate that highland bamboo A. alpina is a promising lignocellulosic source for sustainable NC extraction, optimization, and industrial applications. Nanocellulose ; Bamboo ; Materials science ; Nanomaterials ; Extraction (chemistry) ; Response surface methodology ; Nanotechnology ; Cellulose ; Composite material ; Pulp and paper industry ; Chemical engineering ; Computer science ; Engineering ; Chromatography Advanced Cellulose Research Studies ; Natural Fiber Reinforced Composites ; Bamboo properties and applications
Authors: Paul J. DesLauriers | Jan‐Hendrik Arndt | Guru Geertz | Subrajeet Deshmukh | Robert Brüll
Source: Chromatographia (article, 2025-06-26)
Field: Chemistry — Spectroscopy

Quantitative Assessment of 2D-LC Analysis of Polyolefins for Multiway Applications: Calibration of the Log M Axis Abstract Two-dimensional high performance liquid chromatography (2D-LC) offers unique insights into the polyolefins’ chemical composition and how that relates to their molar mass distribution. Moreover, the numerical format of the sample’s 2D-LC data (i.e., the J x K matrix of molar mass (MM) and comonomer (CM) content, respectively) allows for further correlations between the sample’s structural parameters and its physical properties via statistical multi-way methods. However, before applying these advanced methods to multi-sample data sets, we first determined the extent of variability and quantitation limits of these structural parameters for individual samples. In this current work we evaluated the 2D-LC MM data (measured on one SEC column) for a number of metallocene-catalyzed polyethylene resins and compared the results to those acquired on a typical three column SEC unit. Our initial assessment shows that the presence of 1-decanol interferes with accurate MM measurements when using typical calibration methods that employ MHS constants. However, accurate MM data were obtained by using a single sample integral calibration (SSIC) method, where the sample’s MMD measured on a three-column SEC unit is used to calibrate the 2D-LC SEC data. The resulting MM values were within the expected error and consistent with published data. Additionally, the resulting MMD profiles, coupled with the known short-chain branching content for the samples, gave the expected crystallinity properties as measured by DSC and estimated densities. Chemistry ; Chromatography ; Calibration ; Quantitative analysis (chemistry) ; Analytical Chemistry (journal) ; Statistics Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; Polymer crystallization and properties
Authors: Ankenapally Anjali
Source: International Journal of Chemical Research and Development (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Green synthesis of nanoparticles and their biomedical implications: An eco-chemical perspective The advancement of nanotechnology in biomedical applications has revolutionized diagnostics, drug delivery, and therapeutics. However, traditional methods of nanoparticle synthesis often involve toxic chemicals and energy-intensive processes, raising serious environmental and biocompatibility concerns. In response, green synthesis of nanoparticles using eco-friendly biological agents such as plant extracts, bacteria, fungi, and enzymes has emerged as a sustainable alternative. This paper explores the chemical mechanisms underlying green synthesis, types of nanostructures produced, and their biomedical implications, particularly in antimicrobial therapy, cancer treatment, and biosensing. The work emphasizes the ecological and chemical relevance of green approaches and compares them with conventional synthetic strategies. Additionally, spectral analyses, morphological characterizations, and biomedical efficacy data are included to underline the potential of eco-compatible nanomaterials. Nanoparticle ; Nanotechnology ; Perspective (graphical) ; Materials science ; Computer science ; Artificial intelligence Nanoparticles: synthesis and applications
Authors: Mannir Ibrahim Tarno | Azmah Hanim Mohamed Ariff | Suraya Mohd Tahir | Che Nor Aiza Jaafar
Source: Pertanika journal of science & technology (review, 2025-06-11)
Field: Materials Science — Materials Chemistry

MXene as a Microstructural Modifier in Solar Thermal Absorber: A Review Solar thermal systems enhance wastewater treatment efficiency, preservation, and processing of agricultural produce, facilitating industrial/domestic heating and cooling.They provide cost-effective, green energy harvesting, storage, and conversion.However, the efficiency and durability of those devices largely depend on the quality of their absorbing medium.Hence, researchers channeled their focus toward enhancing their performance.This prompted the use of MXene for microstructural modification of solar thermal absorbers.MXene has shown outstanding photothermal conversion characteristics and excellent stability in strong alkaline and acidic solutions.Yet, recent literature reported lower efficiency in solar thermal systems.This review focuses on the latest microstructural modifications of the solar thermal absorber with MXene as a microstructural modifier, as well as their influence on thermal conductivity, strength, photothermal conversion, and corrosion characteristics.The study aims to find the root of the basic challenges in solar thermal systems (STSs) and to create opportunities for integration, processing, and manufacturing of a large and rapidly expanding family of STSs with improved characteristics and reliability in service.Previous studies reveal that the integration of 0.1 wt.%-7.5 wt.% MXene as a microstructural modifier significantly improved the thermal and corrosion properties in solar thermal systems employing nanofluids, phasechanging materials, and coatings.However, it is worth mentioning that there is no significant literature on the fabrication of MXene-reinforced metal matrix composites for solar thermal PREPRINT Materials science ; Thermal ; Environmental science ; Astrobiology ; Engineering physics ; Meteorology ; Engineering ; Geography ; Physics MXene and MAX Phase Materials ; Additive Manufacturing and 3D Printing Technologies
Authors: Ying Tian | F.G. Meng | Duanzheng Wu | Dongliang Yang | Xiaoma Tao | Zi‐An Li | Jau Tang | Xiang Sun | Junheng Pan
Source: Micromachines (article, 2025-05-31)
Field: Materials Science — Materials Chemistry

First-Principles Investigation of Excited-State Lattice Dynamics and Mechanical Properties in Diamond The study of the excited-state properties of diamond is crucial for understanding its electronic structure and surface physicochemical properties, providing theoretical support for its applications in optoelectronic devices, quantum technologies, and catalysis. This research employs Density Functional Theory (DFT) with the fixed electron occupation method to simulate the electron excitation. Using the Generalized Gradient Approximation (GGA) within DFT, we systematically investigated the excited-state characteristics of diamond by simulating the transfer of a fraction of electrons from the Highest Occupied Crystal Orbital (HOCO) to the Lowest Unoccupied Crystal Orbital (LUCO). Theoretical calculations indicate that with increasing electron excitation levels, the diamond crystal structure transitions from cubic to tetragonal, accompanied by a gradual decrease in the bandgap. Mechanical property analysis reveals that both Young's modulus and shear modulus decrease with increasing excitation rate, while the bulk modulus remains nearly constant. These findings indicate a significant impact of electronic excitation on the mechanical stability of diamond. Phonon dispersion curves exhibit reduced degeneracy in high-frequency optical branches and a marked decrease in crystal symmetry upon excitation. This study not only advances the understanding of diamond's excited-state properties but also offers valuable theoretical insights into its structural evolution and performance tuning under such extreme conditions. Excited state ; Diamond ; Materials science ; Lattice (music) ; Diamond cubic ; Chemical physics ; Nanotechnology ; Statistical physics ; Condensed matter physics ; Physics ; Composite material ; Atomic physics Diamond and Carbon-based Materials Research ; High-pressure geophysics and materials ; Force Microscopy Techniques and Applications
Authors: Zhengrong Xia | Rongqing Li | Fangfang Liu | Yue Tong | Qing-Hua Zheng | Zhao-Yan Ping | Zhao Wang | Wei‐Wei Zhou | Mingjun Song
Source: Inorganics (article, 2025-09-13)
Field: Materials Science — Materials Chemistry

Upconversion and Downconversion Luminescence of CaLaLiTeO6:Mn4+/Er3+ Phosphors for Dual-Mode Optical Thermometry and Anti-Counterfeiting Application Multifunctional phosphors that integrate optical temperature measurement and counterfeit detection capabilities have garnered considerable interest owing to their diverse application potential. In this study, novel CaLaLiTeO6:Mn4+/Er3+ phosphors were prepared via the high-temperature solid-phase method. The phase structure and morphology characterization confirmed the successful synthesis of CaLaLiTeO6 material with effective doping of Mn4+ and Er3+ into the host lattice. Upon excitation at 379 nm, the CaLaLiTeO6:Mn4+/Er3+ material exhibits far-red emission at 716 nm (Mn4+:2Eg → 4A2g) and green emission at 525/548 nm (Er3+:2H11/2/4S3/2 → 4I15/2). The emission peak intensities of Er3+ and Mn4+ ions in the CaLaLiTeO6:0.015Mn4+/0.01Er3+ sample displayed distinct variations with temperature under different excitation wavelengths (325 nm, 379 nm, and 980 nm). Subsequently, a dual-mode optical temperature sensing system was developed based on the fluorescence intensity ratio and the dual excitation single-band ratiometric method, which achieved a maxed relative sensitivity of 1.12% K−1 at 343 K. Moreover, the excitation-dependent luminescence color changes of CaLaLiTeO6:Mn4+/Er3+ make it particularly suitable for anti-counterfeiting applications. The present study underscores the dual-functional capabilities in sophisticated non-contact optical temperature measurement and anti-counterfeiting applications. Phosphor ; Photon upconversion ; Luminescence ; Excitation ; Doping ; Wavelength ; Characterization (materials science) ; Fluorescence Luminescence Properties of Advanced Materials ; Perovskite Materials and Applications ; Optical properties and cooling technologies in crystalline materials
Authors: Garimi Tirumala Jyothesh Kumar | B. S. A. Andrews | V D N Kumar Abbaraju
Source: Analytical Methods in Environmental Chemistry Journal (article, 2025-09-01)
Field: Chemistry — Spectroscopy

Method development in pharmaceutical chemistry analysis by chromatography: A comprehensive review Pharmaceutical analysis relies heavily on accurate, sensitive, and validated analytical techniques to ensure the identity, quality, and efficacy of drug products. Chromatography, especially High-Performance Liquid Chromatography (HPLC) and Gas Chromatography (GC), continues to be essential for impurity profiling, stability testing, and quantitative analysis assays. This review comprehensively evaluates both conventional and emerging chromatographic methods, including Thin Layer Chromatography (TLC), electrochemical detection, flow injection analysis, and hyphenated techniques such as LC-MS and GC-MS. Recent innovations in nanotechnology have enabled the development of advanced sorbents, such as graphene oxide and functionalized carbon nanotubes, which significantly improve sample pre-treatment and detection in GC-MS workflows. Electrochemical and spectrophotometric approaches are also discussed in the context of automation and miniaturization. Environmental applications, focused on the determination of volatile organic compounds (VOCs) and pharmaceutical residues in air and water, are explored using green analytical methodologies and sustainable materials. Case studies, method validations, and regulatory considerations are included to demonstrate real-world applications. This paper highlights the evolving landscape of pharmaceutical analysis and offers insights into future directions involving AI integration, real-time surveillance, and environmentally responsible technologies. Context (archaeology) ; Automation ; Pharmaceutical industry ; Quantitative analysis (chemistry) ; Environmental analysis ; Pharmaceutical formulation ; Pharmaceutical drug Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals