jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Boudoumi Barkahoum | Saâdia Guergazi | Nouioua Asma
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Removal of active pharmaceutical compounds in Primalan and Diane using pumpkin biochar: synthesis, characterization, and adsorption study This investigation aims to apply the adsorption process to eliminate mequitazine and ethinylestradiol, the active molecules of Primalan and Diane, respectively, from aqueous solutions, utilizing biochar synthesized from pumpkin fruits (PB-500). The results revealed that the obtained adsorbent possessed a notable specific surface area, contributing to removal efficiencies of 66.61% and 62.37% for mequitazine and ethinylestradiol, respectively. The sludge recovered under equilibrium conditions was also characterized to facilitate comparison of biochar properties before and after adsorption. Several models were employed to analyze the adsorption kinetics and isotherms, showing that the pseudo-second-order model offers the optimal representation for the kinetic behavior. Both the Sips and Freundlich models accurately described the isotherm data. On the other hand, the adsorption on PB-500 was clearly affected by the variation in solution pH. The PB-500 variation test indicated that the optimum adsorbent concentration was around 0.8 g L<sup>-1</sup>, where the removal yields were 67% for mequitazine and 65.16% for ethinylestradiol. Thermodynamic studies indicated that the adsorption was exothermic for both pollutants. Consequently, it can be inferred that pumpkin-biochar serves as an effective adsorbent for eliminating mequitazine and ethinylestradiol from water. Biochar ; Adsorption ; Chemistry ; Aqueous solution ; Nuclear chemistry ; Molecule ; Organic chemistry ; Pyrolysis Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal
Authors: Kun Li | Shiqiang Fang | Tangwei Wu | Chao Zheng | Yi Zeng | Jinrong He | Yingmiao Zhang | LU Zhong-xin
Source: Frontiers in Cellular and Infection Microbiology (article, 2025-04-16)
Field: Materials Science — Materials Chemistry

Aptamer-functionalized graphene quantum dots combined with artificial intelligence detect bacteria for urinary tract infections The detection system is an accurate and effective way to detect bacteria in urinary tract infections. Aptamer ; Quantum dot ; Graphene ; Bacteria ; Urinary system ; Nanotechnology ; Microbiology ; Biology ; Chemistry ; Materials science ; Molecular biology ; Genetics Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications
Authors: Luping Wang | Kaiqiang Zhang | Kaiyang Hou | Yuguo Xia | Xu Wang
Source: Nature Communications (article, 2025-07-29)
Field: Materials Science — Polymers and Plastics

Bridging small molecule calculations and predictable polymer mechanical properties For decades, the prediction of polymer material properties using macromolecular computational methods has faced significant challenges due to the requirement for extensive databases, inefficiencies in computation time, and limitations in predictive accuracy. Herein we discover that the calculated binding energy of supramolecular fragments correlates linearly with the mechanical properties of polyurethane elastomers. This finding suggests that small molecule calculations may offer a more efficient way to predict polymer performance. Experimental validation supports this insight, with the top-performing elastomer exhibiting a toughness of 1.1 GJ m<sup>-3</sup>, along with high mechanical strength, transparency, scalability, self-healing capability, and recyclability. Furthermore, this material presents a performance-to-cost ratio double that of commercially available high-performance elastomers, unlocking potential for broader applications where current materials may fall short. Elastomer ; Bridging (networking) ; Materials science ; Toughness ; Polymer ; Scalability ; Transparency (behavior) ; Supramolecular chemistry ; Supramolecular polymers ; Nanotechnology ; Computation ; Macromolecule ; Computer science ; Molecule ; Composite material ; Chemistry ; Algorithm Polymer composites and self-healing ; Advanced Polymer Synthesis and Characterization ; Supramolecular Chemistry and Complexes
Authors: Manuel A.V. Ribeiro da Silva | G. Léon | Vladimı́r Lukeš | Erik Klein | María D.M.C. Ribeiro da Silva
Source: Molecules (article, 2025-01-18)
Field: Chemistry — Organic Chemistry

Thermodynamic Properties of γ- and δ-Lactones: Exploring Alkyl Chain Length Effect and Ring-Opening Reactions for Green Chemistry Applications An extensive thermochemical study of γ-undecanolactone and δ-undecanolactone has been developed using two complementary calorimetric techniques. The combustion energy of each compound was determined by static-bomb combustion calorimetry, and the corresponding enthalpy of vaporization was determined by high-temperature Calvet microcalorimetry, in which both properties of each compound are reported at <i>T</i> = 298.15 K. The standard molar enthalpy of formation in the gas phase of each lactone was derived by the combination of the experimental results. Additionally, high-level computational calculations were carried out, using composite ab initio G4 and G4(MP2) methods, as well as DFT M06-2X/6-311++G(d,p) approach, to estimate the corresponding enthalpy of formation in the gas phase. The experimental and computational results are in good agreement. The G4 and G4(MP2) methods show the best accordance with experimentally determined gas phase enthalpies of formation. The experimental results are discussed in terms of structural contributions to the energetic properties of the lactones studied, as well as to other alkylated γ- and δ-lactones, and empirical correlations are suggested for the estimation of the standard molar enthalpies of formation, at <i>T</i> = 298.15 K, for other alkylated γ- and δ-lactones, both in the liquid and gaseous phases, as well as for the respective enthalpies of vaporization. Finally, the thermochemistry of individual steps of lactone ring opening and successive decarboxylation mechanism, including the identification of transition states, was studied using the M06-2X/6-311++G(d,p) approach. Thermochemistry ; Chemistry ; Isothermal microcalorimetry ; Standard enthalpy of formation ; Vaporization ; Enthalpy of vaporization ; Enthalpy ; Thermodynamics ; Calorimetry ; Alkyl ; Physical chemistry ; Combustion ; Ab initio ; Computational chemistry ; Organic chemistry Chemical Thermodynamics and Molecular Structure ; Thermal and Kinetic Analysis ; Free Radicals and Antioxidants
Authors: Meng Huang | Xin Li
Source: Processes (article, 2025-10-20)
Field: Chemistry — Analytical Chemistry

Quantitative Detection of Toxic Elements in Food Samples by Inductively Coupled Plasma Mass Spectrometry (ICP-MS) With industrial development, food safety problems occur frequently. The contamination of harmful elements in food has received widespread attention, especially heavy metal elements such as lead, cadmium, mercury, arsenic, and other heavy metals proven toxic to human health. As one of the most sensitive and accurate analytical techniques for trace element detection, inductively coupled plasma mass spectrometry (ICP-MS) has become an indispensable key technology in the field of food safety testing due to its ability to accurately determine the ppb/ppt level toxic elements in food and analyze the morphology of the elements, and the number of applications in the literature continues to grow remarkably (e.g., the average annual growth rate in the last decade has reached 12–15%), which supports the risk assessment and regulation. It has become an indispensable key technology in this field. In this review, the research progress of ICP-MS in the detection of hazardous elements in food is summarized, focusing on the basic principles of the technique, sample pretreatment methods, and common interference issues. The specific applications of ICP-MS in different types of food (e.g., cereals, aquatic products, vegetables, and dairy products) are also summarized. The main challenges in the current application of ICP-MS are also discussed, including matrix effect, stability of morphological transformation, and standardization issues. It is expected that the development of ICP-MS in portability, automation, and high-throughput detection has brought potential for its applications in food safety detection. Hazardous waste ; Inductively coupled plasma mass spectrometry ; Food safety ; Contamination ; Consumer safety ; Standardization ; Food products ; Food contaminant ; Matrix (chemical analysis) Analytical chemistry methods development
Authors: Carlos Illanes-Bordomás | Mariana Landín | Carlos A. García‐González
Source: Polymers (article, 2025-07-11)
Field: Chemistry — Spectroscopy

Novel Core–Shell Aerogel Formulation for Drug Delivery Based on Alginate and Konjac Glucomannan: Rational Design Using Artificial Intelligence Tools This study explores novel alginate-konjac glucomannan core-shell aerogel particles for drug delivery systems fabricated via air-assisted coaxial prilling. A systematic approach is needed for the optimization of this method due to the numerous processing variables involved. This study investigated the influence of six variables: alginate and konjac glucomannan concentrations, compressed airflow, liquid pump pressures, and nozzle configuration. A hybrid software using Artificial Neural Networks and genetic algorithms was used to model and optimize the hydrogel formation, achieving a 100% desirable solution. The optimal formulation identified resulted in particles displaying a log-normal size distribution (<i>R</i><sup>2</sup> = 0.967) with an average diameter of 1.57 mm. Supercritical CO<sub>2</sub> drying yielded aerogels with macropores and mesopores and a high specific surface area (201 ± 10 m<sup>2</sup>/g). The loading of vancomycin hydrochloride (Van) or a dexamethasone base (DX) into the aerogel cores during the process was tested. The aerogels exhibited appropriate structural characteristics, and both drugs showed burst release profiles with ca. 80% release within 10 min for DX and medium-dependent release for Van. This study demonstrates the feasibility of producing konjac aerogel particles for delivery systems and the high potential of AI-driven optimization methods, highlighting the need for coating modifications to achieve the desired release profiles. Aerogel ; Materials science ; Drug delivery ; Mesoporous material ; Chemical engineering ; Coating ; Supercritical fluid ; Nanotechnology ; Biomedical engineering ; Chromatography ; Composite material ; Chemistry ; Organic chemistry Aerogels and thermal insulation ; Polysaccharides Composition and Applications ; Pickering emulsions and particle stabilization
Authors: Suresh Thirupathi | Venkatachalam Gopalan | Elango Mallichetty
Source: Scientific Reports (article, 2025-07-02)
Field: Materials Science — Polymers and Plastics

Investigation of void content in Borassus flabellifer fiber/epoxy bio-nanocomposite using hyperparameter tuned ANN and response surface methodology optimisation Void development is one of the main problems faced by natural fiber polymer composites since it severely affects their physical and mechanical properties. It limits these composites for use in construction, aerospace, automotive and marine uses. Hence, this study takes on this issue by incorporating various nanosized Multi-Walled Carbon Nanotubes (MWCNT), hexagonal Boron Nitride (h-BN) and Alumina (Al<sub>2</sub>O<sub>3</sub>) nanofillers in epoxy-based Borassus flabellifer fiber (BFF) composites fabricated using the hand layup technique. The results show that increasing volume fraction of nanofiller gives way to decreasing fiber volume fraction, together with increase in composite density and void content. MWCNT-filled composites have the highest void content percentage among the different nanofillers investigated because of their lower theoretical density, which is inversely proportional to void content percentage. This research investigates the effects of the type of nanofiller, BFF mesh size and weight percent of the fiber upon the void content in fiber-reinforced composites. Design of Experiments approach is utilized to analyse the effect of these parameters and ANN model, employing advanced hyperparameter optimization strategy developed in Python, is used to elaborate upon specifics of the characteristics of void formation. Quantitative analysis of void content and particle distribution, analysed through SEM imaging and microstructural characterization through optical microscopy, further confirms these results, providing detailed information about void formation and filler dispersion. The optimized combination (1 wt% fiber content, 75 µm fiber mesh size and 1 wt% h-BN nanofiller) yielded 1.90% lowest void content after experimentation. This research provides fundamental understanding of the void mechanisms concerning bio-nano composites and presents an optimal predictor model that minimizes voids. This contributes and builds toward the directions of advancing materials for high-performance applications. Materials science ; Void (composites) ; Composite material ; Composite number ; Nanocomposite ; Epoxy ; Porosity ; Volume fraction ; Carbon nanotube ; Response surface methodology ; Hyperparameter ; Mathematics ; Chromatography ; Chemistry Natural Fiber Reinforced Composites ; Mechanical Behavior of Composites ; Mechanical Engineering and Vibrations Research
Authors: He Zhang | Jiangning Wang | Joseph Wei | Xueqi Fu | Junfeng Ma | Jing Chen
Source: Gels (review, 2025-07-26)
Field: Materials Science — Biomaterials

Molecular Engineering of Recombinant Protein Hydrogels: Programmable Design and Biomedical Applications Recombinant protein hydrogels have emerged as transformative biomaterials that overcome the bioinertness and unpredictable degradation of traditional synthetic systems by leveraging genetically engineered backbones, such as elastin-like polypeptides, SF, and resilin-like polypeptides, to replicate extracellular matrix (ECM) dynamics and enable programmable functionality. Constructed through a hierarchical crosslinking strategy, these hydrogels integrate reversible physical interactions with covalent crosslinking approaches, collectively endowing the system with mechanical strength, environmental responsiveness, and controlled degradation behavior. Critically, molecular engineering strategies serve as the cornerstone for functional precision: domain-directed self-assembly exploits coiled-coil or β-sheet motifs to orchestrate hierarchical organization, while modular fusion of bioactive motifs through genetic encoding or site-specific conjugation enables dynamic control over cellular interactions and therapeutic release. Such engineered designs underpin advanced applications, including immunomodulatory scaffolds for diabetic wound regeneration, tumor-microenvironment-responsive drug depots, and shear-thinning bioinks for vascularized bioprinting, by synergizing material properties with biological cues. By uniting synthetic biology with materials science, recombinant hydrogels deliver unprecedented flexibility in tuning physical and biological properties. This review synthesizes emerging crosslinking paradigms and molecular strategies, offering a framework for engineering next-generation, adaptive biomaterials poised to address complex challenges in regenerative medicine and beyond. Self-healing hydrogels ; Nanotechnology ; Tissue engineering ; Synthetic biology ; Protein engineering ; Regenerative medicine ; Materials science ; Extracellular matrix ; Flexibility (engineering) ; Regeneration (biology) ; Computer science ; Computational biology ; Chemistry ; Biology ; Biomedical engineering ; Engineering ; Cell biology ; Biochemistry Silk-based biomaterials and applications ; Connective tissue disorders research ; Biochemical and Structural Characterization
Authors: Mohamed Elsafi | Mohamed Y. Hanfi | Shoaa Mofleh Al-Balawi | M.I. Sayyed
Source: Scientific Reports (article, 2025-06-27)
Field: Materials Science — Materials Chemistry

Gamma radiation shielding effectiveness of PbO2 doped borosilicate glasses In this study, the integration of PbO<sub>2</sub> into a borosilicate glass system was investigated for enhanced radiation shielding performance. Several glasses with varying PbO<sub>2</sub> concentrations (31, 33, 35 and 37 mol%) were prepared using the melt-quenching method. The density of the glasses increases from 4.579 to 5.044 g/cm<sup>3</sup> as a result of increase the PbO<sub>2</sub> content. The radiation attenuation factors were experimentally determined at 0.059, 0.662, 1.173 and 1.333 MeV, using HPGe detector. The results indicate that increasing PbO<sub>2</sub> content notably influences the mass attenuation coefficient and the effective atomic number. The tenth value layer (TVL) increased significantly with rising energy levels. For the glass sample containing 31 mol% PbO₂, the TVL increased from 0.177 cm at 0.059 MeV to 5.325 cm at 0.662 MeV, and to 9.094 cm at 1.333 MeV. Similarly, for the glass with 37 mol% PbO₂, the TVL increased from 0.146 cm at 0.059 MeV to 4.733 cm at 0.662 MeV, and to 8.231 cm at 1.333 MeV. The results also showed that PbO₂ has an inverse effect on the TVL, where adding more PbO₂ leads to a decrease in the TVL. At 0.662 MeV, increasing the PbO₂ content from 31 to 37 mol% reduces the TVL by approximately 11.12%. The transmission factor (TF) for the glass with a thickness of 2 cm was investigated, and results showed that the TF is nearly 0 at 0.059 MeV, indicating that the glass provides complete shielding at this low energy. The TF increases with rising energy, reaching 37.8-42.11% at 0.662 MeV, indicating that more photons penetrate the glass as the energy increases. Borosilicate glass ; Materials science ; Mass attenuation coefficient ; Analytical Chemistry (journal) ; Half-value layer ; Doping ; Electromagnetic shielding ; Attenuation ; Nuclear chemistry ; Radiochemistry ; Radiation shielding ; Chemistry ; Optics ; Composite material ; Physics Radiation Shielding Materials Analysis ; Nuclear materials and radiation effects ; Glass properties and applications
Authors: Davide Vurro | Aris Liboà | Ilenia D’Onofrio | Giuseppe De Giorgio | Zirong Zhou | Vardan Galstyan | Yajie Qin | Xiongchuan Huang | Pasquale D’Angelo | Giuseppe Tarabella
Source: Bioengineering (review, 2025-05-20)
Field: Materials Science — Biomaterials

Recycled Sericin Biopolymer in Biotechnology and Bioelectronics In a world characterized by rapid industrialization and a growing population, plastic or polymeric waste handling has undergone significant transformations. Recycling has become a major strategy where silk sericin has great potential among recyclable polymers. This naturally occurring biopolymer is a sustainable and versatile material with a wide range of potential uses in biotechnology and sensing. Furthermore, preparing and studying new environmentally friendly functional polymers with attractive physicochemical properties can open new opportunities for developing next-generation materials and composites. Herein, we provide an overview of the advances in the research studies of silk sericin as a functional and eco-friendly material, considering its biocompatibility and unique physicochemical properties. The structure of silk sericin and the extraction procedures, considering the influence of preparation methods on its properties, are described. Sericin's intrinsic properties, including its ability to crosslink with other polymers, its antioxidative capacity, and its biocompatibility, render it a versatile material for multifunctional applications across diverse fields. In biotechnology, the ability to blend sericin with other polymers enables the preparation of materials with varied morphologies, such as films and scaffolds, exhibiting enhanced mechanical strength and anti-inflammatory effects. This combination proves particularly advantageous in tissue engineering and wound healing. Furthermore, the augmentation of mechanical strength, coupled with the incorporation of plasticizers, makes sericin films suitable for the development of epidermal electrodes. Simultaneously, by precisely controlling hydration and permeability, the same material can be tailored for applications in packaging and the food industry. This work highlights the multidisciplinary and multifunctional nature of sericin, emphasizing its broad applicability. Sericin ; Biopolymer ; Biocompatibility ; Materials science ; Nanotechnology ; Bioelectronics ; Mechanical strength ; Polymer ; Environmentally friendly ; SILK ; Composite material ; Biosensor ; Biology Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Polymer Surface Interaction Studies
Authors: Weiqing Yang | Ying Chen | Xing-Liang Cheng | Shuojiang Liu | Huiqi Zhu | Yuling Hu
Source: Biosensors (review, 2025-06-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Progress on the Application of Microneedles for In Situ Sampling in Surface-Enhanced Raman Scattering Detection The efficient and non-invasive collection of biological samples has become a critical challenge for the continued development of surface-enhanced Raman scattering (SERS). When integrated with minimally invasive microneedle (MN) sampling technology, SERS enhances its applicability in real-time, non-invasive molecular detection. This review focuses on the latest advances in MN-based SERS sensors. Firstly, a comprehensive summary is presented of MN types and research progress in the design and engineering of SERS-active MNs. Then, the sampling method of SERS MNs and the MN-based SERS detection mode are also described in detail. Finally, the applications of SERS MNs in fields such as disease diagnosis, drug monitoring, and food safety are highlighted. Additionally, current challenges are discussed and future development prospects are prospected with the aim of contributing to the design of MN-based SERS sensors for diverse applications. Raman scattering ; Nanotechnology ; Materials science ; Sampling (signal processing) ; Computer science ; Raman spectroscopy ; Optics ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Advancements in Transdermal Drug Delivery ; Spectroscopy Techniques in Biomedical and Chemical Research