jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pankaj Garg | Siddhika Pareek | Prakash Kulkarni | Ravi Salgia | Sharad S. Singhal
Source: Journal of Clinical Medicine (article, 2024-06-13)
Field: Materials Science — Materials Chemistry

Nanoengineering Solutions for Cancer Therapy: Bridging the Gap between Clinical Practice and Translational Research Nanoengineering has emerged as a progressive method in cancer treatment, offering precise and targeted delivery of therapeutic agents while concurrently reducing overall toxicity. This scholarly article delves into the innovative strategies and advancements in nanoengineering that bridge the gap between clinical practice and research in the field of cancer treatment. Various nanoengineered platforms such as nanoparticles, liposomes, and dendrimers are scrutinized for their capacity to encapsulate drugs, augment drug efficacy, and enhance pharmacokinetics. Moreover, the article investigates research breakthroughs that drive the progression and enhancement of nanoengineered remedies, encompassing the identification of biomarkers, establishment of preclinical models, and advancement of biomaterials, all of which are imperative for translating laboratory findings into practical medical interventions. Furthermore, the integration of nanotechnology with imaging modalities, which amplify cancer detection, treatment monitoring, and response assessment, is thoroughly examined. Finally, the obstacles and prospective directions in nanoengineering, including regulatory challenges and issues related to scalability, are examined. This underscores the significance of fostering collaboration among various entities in order to efficiently translate nanoengineered interventions into enhanced cancer therapies and patient management. Nanoengineering ; Medicine ; Psychological intervention ; Bridging (networking) ; Nanomedicine ; Modalities ; Translational research ; Nanotechnology ; Pathology ; Computer science ; Nanoparticle Machine Learning in Materials Science ; Nanoplatforms for cancer theranostics ; 3D Printing in Biomedical Research
Authors: Sihang Li | Zhiyuan Liu | Yanchen Luo | Xiang Wang | Xiangnan He | Kenji Kawaguchi | Tat‐Seng Chua | Qi Tian
Source: arXiv (Cornell University) (preprint, 2024-01-25)
Field: Materials Science — Materials Chemistry

Towards 3D Molecule-Text Interpretation in Language Models Language Models (LMs) have greatly influenced diverse domains. However, their inherent limitation in comprehending 3D molecular structures has considerably constrained their potential in the biomolecular domain. To bridge this gap, we focus on 3D molecule-text interpretation, and propose 3D-MoLM: 3D-Molecular Language Modeling. Specifically, 3D-MoLM enables an LM to interpret and analyze 3D molecules by equipping the LM with a 3D molecular encoder. This integration is achieved by a 3D molecule-text projector, bridging the 3D molecular encoder's representation space and the LM's input space. Moreover, to enhance 3D-MoLM's ability of cross-modal molecular understanding and instruction following, we meticulously curated a 3D molecule-centric instruction tuning dataset -- 3D-MoIT. Through 3D molecule-text alignment and 3D molecule-centric instruction tuning, 3D-MoLM establishes an integration of 3D molecular encoder and LM. It significantly surpasses existing baselines on downstream tasks, including molecule-text retrieval, molecule captioning, and more challenging open-text molecular QA tasks, especially focusing on 3D-dependent properties. We release our codes and datasets at https://github.com/lsh0520/3D-MoLM. Computer science ; Bridging (networking) ; Encoder ; Representation (politics) ; Interpretation (philosophy) ; Programming language Machine Learning in Materials Science ; Natural Language Processing Techniques ; Topic Modeling
Authors: Jie Zhang | Jingwei Li | Hongbin Li | Ming Yang | Yake Li | Yunxia Qi | XU Yi-quan | Hu Wei | Baijun Liu
Source: Preprints.org (preprint, 2024-09-20)
Field: Materials Science — Polymers and Plastics

Recent Overview and Future Research Prospects of Cross-linked Polyethylene Materials: Cross-linking Methods and Applications Cross-linked polyethylene (XLPE) is a highly all-important material renowned for its exceptional physical and chemical properties, and it is extensively utilized in various industries such as con-struction, piping, cable insulation and medical equipment. The cross-linking process of polyethylene involves chemical or physical bonding of polymer chains to enhance its resistance to heat, chemicals and mechanical stress. This study offers a comprehensive overview of recent research and potential advancements in this field, with a particular focus on the development of efficient techniques and environmentally sustainable cross-linking systems. It evaluates the opportunities and challenges faced by cross-linked polyethylene materials across diverse applications, providing valuable insights for future research in this area. Cross-linked polyethylene ; Polyethylene ; Materials science ; Composite material Dendrimers and Hyperbranched Polymers ; Conducting polymers and applications
Authors: Jun Xie | Youzhi Zhang | Guowei Xia | Bobin Xu | Longyin Qiao | Chengming Hu | Qing Xie
Source: Polymer Composites (article, 2024-08-15)
Field: Materials Science — Materials Chemistry

Enhanced interface electrical insulation of aramid‐reinforced resin composites via iron phthalocyanine self‐assembled structures on the surface of aramid Abstract Aramid fiber‐reinforced epoxy resin composites (AFRP) are the main components of electrical equipment such as GIS insulated tie rods, but the poor interfacial bonding between aramid fibers (AF) and epoxy resin (EP) results in a degradation of the material's insulating properties. In this paper, iron phthalocyanine (FePc) molecules are introduced on the AF surface, and the π‐π interaction effect between the metal phthalocyanine rings is used as a driving force to guide the spontaneous assembly of FePc into a three‐dimensional microstructure, and the effect of microstructures with different FePc contents on the insulating properties of AFRP interfaces is investigated. Combining a series of test simulation methods such as surface potential attenuation test, electric tree test, interlayer shear test, and molecular dynamics simulation, reveals the enhancement mechanism of the electrical insulation performance of the interface. The results show that FePc at four contents has an enhancement effect on the flashover voltage along the AF and the breakdown voltage at the AFRP interface, with a maximum enhancement of 25.63% for the flashover voltage and 232.23% for the breakdown voltage. Highlights Self‐assembled three‐dimensional structures on aramid surfaces were constructed via iron phthalocyanine molecules. The effects of self‐assembled structures on physicochemical properties are compared. Modifications substantially increase the breakdown voltage and flashover voltage. The mechanism of microstructure on interface breakdown voltage enhancement is revealed. The overall effect of multiple factors on insulation properties is analyzed. Aramid ; Materials science ; Composite material ; Microstructure ; Epoxy ; Arc flash ; Fiber ; Insulator (electricity) High voltage insulation and dielectric phenomena ; Advanced Sensor and Energy Harvesting Materials ; Dielectric materials and actuators
Authors: Fabian Berger | Julia Schumann | Romain Réocreux | Michail Stamatakis | Angelos Michaelides
Source: Journal of the American Chemical Society (article, 2024-10-02)
Field: Materials Science — Materials Chemistry

Bringing Molecules Together: Synergistic Coadsorption at Dopant Sites of Single Atom Alloys Bringing molecules together on a catalytic surface is a prerequisite for bimolecular and recombination reactions. However, in the absence of attractive interactions between reactants, such as hydrogen bonds, this poses a challenge. In contrast, based on density functional theory, we show that coadsorption at active sites of single-atom alloys (SAAs) is favored and that coadsorption is a general phenomenon observed for catalytically relevant adsorbates on a broad range of SAAs under temperature and pressure conditions commonly employed for catalysis. Dopants located in both terrace sites and in step edge defects exhibit a preference for coadsorption, displaying similar periodic trends. Using kinetic Monte Carlo simulations, we compare the reactivity of a model reaction on both a pure metal and an SAA and show that the preference for coadsorption significantly alters the overall reaction energy profile, even when the barriers for the rate-determining elementary step are identical. In our models, the coadsorption preference enhances the catalytic activity of the SAA surface by several orders of magnitude compared to the pure metal. We also report infrared (IR) spectroscopic signatures of coadsorption, which facilitate experimental detection. Analysis reveals that in these systems repulsive lateral interactions between nearby molecules are more than compensated for by the enhanced binding at dopant sites. Among the broad range of systems considered, SAAs containing early transition metals (TMs) exhibit the strongest coadsorption preference, which can be rationalized by assuming the existence of an optimal number of electrons involved in binding. The strong coadsorption preference, together with facile product desorption from early TMs, renders these systems attractive candidates for catalysis. Moreover, these SAAs could open new routes for reduction reactions because coadsorption with hydrogen is favored. Chemistry ; Dopant ; Atom (system on chip) ; Molecule ; Chemical physics ; Crystallography ; Nanotechnology ; Doping ; Condensed matter physics ; Organic chemistry Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Sam Methuselah Penumala | Karmel Arockiasamy | G. Kanimozhi | Jagriti Khanwalkar
Source: Scientific Reports (article, 2024-04-15)
Field: Materials Science — Materials Chemistry

Thermoelectric generator powered timepiece circuit for rechargeable battery operation The advent of digital technology has revolutionized the way we keep track of time. Digital watches have become an essential part of our daily lives and provide us with accurate and reliable time measurement. However, battery reliability is a long-standing issue in the digital watch industry. Batteries require frequent replacement and are a major source of waste. To solve this problem, a digital watch that runs on a lithium-polymer battery that is recharged by a voltage generated by a thermoelectric generator (TEG) placed on the hand. The proposed model uses TEG1-19913 that generates power in the range of 11.5 W to 14.5 W with hot end basking at 250 °C and a cold end between 30 °C and 50 °C. The TEG voltage is used to charge the lithium polymer battery, eliminating the need for conventional charging methods. The watch is designed to be compact and lightweight, so it can be worn comfortably for extended periods of time. The TEG is integrated into the watch strap and ensures that it is constantly in contact with the skin. The lithium-polymer battery used in the watch is a high-performance rechargeable battery that has high energy density and long life. In summary, the proposed digital watch is an innovative ecological solution to the problems associated with traditional battery-powered watches. The compact and light design of the watch combined with the energy-efficient display makes it a convenient and efficient timekeeping device. Battery (electricity) ; Computer science ; Thermoelectric generator ; Electrical engineering ; Automotive engineering ; Voltage ; Lithium battery ; Generator (circuit theory) ; Power (physics) ; Reliability (semiconductor) ; Thermoelectric effect ; Engineering Advanced Thermoelectric Materials and Devices ; Innovative Energy Harvesting Technologies ; Advanced Battery Technologies Research
Authors: Xiangdong Li | Hongya Yu | Hongxiang Wang | Tongxin Yuan | Liu Hon
Source: Materials (article, 2024-04-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimizing FeSiCr-Based Soft Magnetic Composites Using the Deionized Water as the Phosphating Solvent To prepare a soft magnetic powder core, the magnetic powder surface has to be insulated by phosphating treatment. Organic chemicals such as ethanol and acetone are generally used as solvents for phosphoric acid, which may cause serious environmental problems. This work proposed deionized water as the environmentally friendly phosphating solvent for FeSiCr powder. The soft magnetic composites (SMCs) were prepared using phosphoric acid for inorganic coating and modified silicon polymer for organic coating. The effect of different phosphating solvents, including deionized water, ethanol, and acetone, on the structure and magnetic properties of SMCs were investigated. It is found that the solvent affects the phosphating solution's stability and the phosphoric acid's ionization. The phosphoric acid is more stable in deionized water than in ethanol and acetone. The phosphating reaction in deionized water is also more stable in deionized water, resulting in a dense phosphate coating on the particle surface. The effects of phosphoric acid concentration and temperature on the magnetic properties of FeSiCr-based SMCs were further studied. With the increase in phosphoric acid concentration and temperature, the magnetic permeability and saturation magnetization of the powder core decrease, and the core loss decreases, followed by an increase. The optimized combination of properties was obtained for the SMCs phosphated with 0.2 wt.% phosphoric acid in deionized water at 35 °C, including a high effective permeability <i>μ<sub>e</sub></i> of 25.7, high quality factor <i>Q</i> of 80.2, low core loss <i>P<sub>cv</sub></i> of 709.5 mW/cm<sup>3</sup> measured at 0.05 T @ 100 kHz, and high withstanding voltage of 276 V, due to the formation of uniform and dense insulating coating layers. In addition, the SMCs prepared with phosphated powder show good corrosion resistance. The anti-corrosion properties of the SMCs using deionized water as a phosphating solvent are better than those using ethanol and acetone. Phosphoric acid ; Materials science ; Acetone ; Solvent ; Coating ; Nuclear chemistry ; Chemical engineering ; Composite material ; Chemistry ; Organic chemistry ; Metallurgy Magnetic Properties of Alloys ; Characterization and Applications of Magnetic Nanoparticles ; Metallic Glasses and Amorphous Alloys
Authors: Atefeh Heidarian | Hamed Naderi-Samani | Reza Shoja Razavi | Mahsa Nejad Jabbari | Ehsan Naderi-Samani
Source: Heliyon (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis of nickel particles for use in nickel/silicone rubber composites for the application of electromagnetic interference shielding gaskets The effectiveness of electromagnetic interference (EMI) shielding is valuable for construction materials and can be enhanced by the addition of nickel particles to silicone rubber. This investigation reports the chemical reduction process employed to produce nickel powders. The resulting powders were analyzed through SEM imaging and X-ray diffraction analysis, which indicated the production of crystalline, pure nickel powders with spherical morphology. Subsequently, the study delves into nickel filler content enhances the shielding effectiveness (1.2–2.6 GHz) of gaskets by increasing the absorption loss SEA, due to the increase in electrical conductivity. The experimentation was conducted using three samples, revealing that increasing the weight percentage of filler from 30 to 70 % resulted in a considerable reduction in electrical resistivity to 0.6 Ω cm. Moreover, the shielding effectiveness was observed to increased to above 55 dBm when tested across a frequency range of 1.2–2.6 GHz. Gasket ; Materials science ; Electromagnetic shielding ; Nickel ; Composite material ; Silicone rubber ; Electromagnetic interference ; Filler (materials) ; Electrical resistivity and conductivity ; Natural rubber ; Metallurgy ; Electronic engineering ; Electrical engineering Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Electrical Contact Performance and Analysis
Authors: S. Abotaleb | Saly F. Gheda | Nanis G. Allam | Einas H. El‐Shatoury | João Cotas | Leonel Pereira | Ali Saeed
Source: Applied Sciences (article, 2024-08-12)
Field: Materials Science — Materials Chemistry

Biosynthesis of Zinc Oxide Nanoparticles Using Seaweed: Exploring Their Therapeutic Potentials This study aimed to biosynthesize zinc oxide nanoparticles (ZnO-NPs) using extracts from various seaweeds, including Ulva lactuca, Ulva intestinalis (Chlorophyta), and Sargassum muticum (Phaeophyceae). The biosynthesized ZnO-NPs were characterized using UV spectroscopy, Fourier transform infrared spectroscopy, X-ray diffraction, transmission electron microscopy, and zeta potential analysis. Their antimicrobial activity was assessed using the disk diffusion method, revealing significant efficacy against two bacterial species (Klebsiella pneumoniae and Escherichia coli) and two fungal species (Candida albicans and Aspergillus niger). Additionally, the antioxidant potential of the ZnO-NPs was evaluated based on the total antioxidant capacity, ferric reducing antioxidant power, and DPPH (2,2-diphenyl-1-picrylhydrazyl) radical scavenging assays. The antioxidant activity of the ZnO-NPs was confirmed using the three antioxidant assays. The ZnO-NPs of U. lactuca recorded the highest antioxidant activity. The cytotoxicity of the ZnO-NPs was tested on different cell lines using the MTT assay. The ZnO-NPs of U. lactuca showed very weak cytotoxic effects on WI 38 (84.98 ± 4.6 µg/mL) and 23, and this result confirmed its safety on normal cells. The ZnO-NPs of U. lactuca showed moderate cytotoxic effects on the HepG-2 (46.66 ± 2.8 µg/mL) and MCF-7 (30.60 ± 2.1 µg/mL) cell lines. In an in vivo study, the ZnO-NPs of U. lactuca showed a decrease in tumor volume, weight, and serum malondialdehyde in experimental mice, while the total antioxidant capacity of the serum was increased. Histopathological changes in ZnO-NPs indicated a reduction in tumor size, a lower number of mitosis divisions, and a rise in apoptosis correlated with the ZnO-NPs of the U. lactuca-treated groups. In conclusion, biosynthesized ZnO-NPs from seaweed showed potent antimicrobial, antioxidant, and antitumor activities, which can be used in the pharmaceutical industry. Zinc ; Chemistry ; Nanoparticle ; Nanotechnology ; Materials science ; Organic chemistry Nanoparticles: synthesis and applications ; Seaweed-derived Bioactive Compounds ; Bone Tissue Engineering Materials
Authors: Kortney M. Melançon | Palina Pliushcheuskaya | Jens Meiler | Georg Künze
Source: Frontiers in Molecular Neuroscience (article, 2024-01-05)
Field: Chemistry — Spectroscopy

Targeting ion channels with ultra-large library screening for hit discovery Ion channels play a crucial role in a variety of physiological and pathological processes, making them attractive targets for drug development in diseases such as diabetes, epilepsy, hypertension, cancer, and chronic pain. Despite the importance of ion channels in drug discovery, the vastness of chemical space and the complexity of ion channels pose significant challenges for identifying drug candidates. The use of <i>in silico</i> methods in drug discovery has dramatically reduced the time and cost of drug development and has the potential to revolutionize the field of medicine. Recent advances in computer hardware and software have enabled the screening of ultra-large compound libraries. Integration of different methods at various scales and dimensions is becoming an inevitable trend in drug development. In this review, we provide an overview of current state-of-the-art computational chemistry methodologies for ultra-large compound library screening and their application to ion channel drug discovery research. We discuss the advantages and limitations of various <i>in silico</i> techniques, including virtual screening, molecular mechanics/dynamics simulations, and machine learning-based approaches. We also highlight several successful applications of computational chemistry methodologies in ion channel drug discovery and provide insights into future directions and challenges in this field. Drug discovery ; Virtual screening ; Computer science ; Ion channel ; Chemical space ; Nanotechnology ; Data science ; Bioinformatics ; Medicine ; Biology ; Materials science Mass Spectrometry Techniques and Applications ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Zhi Liu | Meiping Song | Weiqi Liang | Xueping Gao | Bo Zhu
Source: Materials (article, 2024-06-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effect of Carbon Fiber Paper with Thickness Gradient on Electromagnetic Shielding Performance of X-Band Flexible paper-based materials play a crucial role in the field of flexible electromagnetic shielding due to their thinness and controllable shape. In this study, we employed the wet paper forming technique to prepare carbon fiber paper with a thickness gradient. The electromagnetic shielding performance of the carbon fiber paper varies with the ladder-like thickness distribution. Specifically, an increase in thickness gradient leads to higher reflectance of the carbon fiber paper. Within the X-band frequency range (8.2-12.4 GHz), reflectivity decreases as electromagnetic wave frequency increases, indicating enhanced penetration of electromagnetic waves into the interior of the carbon fiber paper. This enhancement is attributed to an increased fiber content per unit area resulting from a greater thickness gradient, which further enhances reflection loss and promotes internal multiple reflections and scattering effects, leading to increased absorption loss. Notably, at a 5 mm thickness, our carbon fiber paper exhibits an impressive average overall shielding performance, reaching 63.46 dB. Moreover, it exhibits notable air permeability and mechanical properties, thereby assuming a pivotal role in the realm of flexible wearable devices in the foreseeable future. Electromagnetic shielding ; Materials science ; Composite material ; Fiber ; Carbon fibers ; Composite number Electromagnetic wave absorption materials ; Electromagnetic Compatibility and Noise Suppression ; Internet of Things and Social Network Interactions