jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: V. C. Rodrigues | Mohammad Mehdi Kasaei | Eduardo A. S. Marques | Ricardo J. C. Carbas | Lucas F. M. da Silva
Source: Discover Mechanical Engineering (review, 2025-06-18)
Field: Materials Science — Biomaterials

Adhesive bonding in automotive battery pack manufacturing and dismantling: a review Abstract The integration of electric vehicles (EVs) powered by lithium-ion batteries (LIBs) marks a pivotal phase towards achieving a net-zero environment. The anticipated surge in EV adoption is expected to yield a substantial influx of battery waste in the coming decade. Despite manifold advancements in optimizing Li-ion battery packs, ensuring a sustainable end-of-life strategy still remains an engineering and economic challenge. The diverse pack configurations further complicate efficient disassembly processes. Adhesives play an essential role in mechanical, electrical and thermal management in battery packs, being suitable for cell-to-cell bonding, busbar protection, cooling plate thermal management and sealing. The spectrum of adhesives used encompasses structural, semi-structural, flexible and pressure sensitive, selected based on component operational specifications throughout the service life. This review provides a comprehensive overview of bonding solutions used in commercial EV energy storage systems, with a focus on the feasibility of dismountable adhesives. It scrutinizes the use of adhesives to bond battery pack components, considering the emerging debonding-on-demand trends. Studies assessing adhesive debonding have demonstrated that some formulations are responsive to external stimuli, capable of weakening the adhesive layer or the interface bond. For battery applications, these modified adhesives must neither show property degradation nor experience such trigger mechanics during service, enabling intentional weakening of the adhesive layer when required. Additionally, this article presents concise solutions for adhesive selection in battery packs, drawing from an in-depth analysis of battery assembly and dismantling processes. Automotive industry ; Adhesive ; Battery (electricity) ; Battery pack ; Manufacturing engineering ; Adhesive bonding ; Materials science ; Automotive engineering ; Engineering ; Composite material biodegradable polymer synthesis and properties ; Polymer composites and self-healing ; Additive Manufacturing and 3D Printing Technologies
Authors: Vidya Sagar Reddy Avuthu | Tejeswara Rao Allaka | Naveen Kushwaha | Pilli Veera Venkata Nanda Kishore
Source: Chemistry & Biodiversity (article, 2025-02-20)
Field: Chemistry — Organic Chemistry

Efficient Synthesis, Anticancer Evaluation of Triazole‐Thiadiazole/Benzo[<i>d</i>]Oxazole Scaffolds, and Investigation of Their Reactivity Properties Using Density‐Functional Theory Calculations and In Silico Docking The present study describes a benzo[d]oxazole-functionalized conventional synthesis of novel [1,2,4]triazolo[3,4-b][1,3,4]thiadiazine and [1,2,4]triazolo[3,4-b][1,3,4]thiadiazoles are formed by the condensation of 5 with bromo-substituted acetophenones and isothiocyanates. The structural elucidation of the newly synthesized compounds was accomplished using various spectroscopic techniques, for example, Fourier transform infrared, nuclear magnetic resonance (<sup>1</sup>H/<sup>13</sup>C), and high-resolution mass spectrometry. We examined all the newly synthesized compounds for their in vitro anticancer potential against breast cancer cell lines. As the most prominent one, compound 6c showed the highest anticancer activity against the MDA-MB-231 cell line and a half-maximal inhibitory concentration (IC<sub>50</sub>) value of 3.01 ± 0.45 µM, which was close to that of the positive control Doxorubicin (IC<sub>50</sub> value of 3.10 ± 0.27 µM). It was also observed that compound 8e (IC<sub>50</sub> = 3.92 ± 0.04 µM) exhibited superior activity against the T47D cell line, whereas compound 6f (IC<sub>50</sub> = 2.10 ± 0.21 µM) demonstrated better activity against the MCF-7 cell line. In silico docking investigations of the representative ligands further explored the characteristic binding orientations on conserved interactions with residues like LysA:55, ValA:60, ThrA:11, GluA:14, ProA:57, AlaA:15, SerA:51, and GlyA:58 from the breast cancer estrogen receptor beta enzyme (PDB code: 1U9E). We utilized density-functional theory (DFT) analyses to deduce the molecular structures and topologies of the more energetic molecules. Furthermore, the positive absorption, distribution, metabolism, excretion, and toxicity properties of these derivatives highlight their potential as therapeutics, calling for more research into possible clinical applications. The tested compounds' structure-activity relationships are in good agreement with molecular docking and DFT studies, which demonstrate that the primary cause of the high anticancer activity of 1,2,4-triazole hybrids is the presence of a lipophilic and heterocyclic substituent on the benzo[d]oxazole component. Oxazole ; Chemistry ; Docking (animal) ; Stereochemistry ; 1,2,3-Triazole ; Substituent ; In silico ; Combinatorial chemistry ; IC50 ; In vitro ; Biochemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Biological Evaluation
Authors: Yi Zhou | Xia Jiang | Xiaolong Yang | Huan Liang | Xing Xie | Weili Fu
Source: Advanced Functional Materials (article, 2025-04-14)
Field: Materials Science — Polymers and Plastics

Self‐Lubricating and Self‐Healing Polyurethane Elastomer as a Meniscal Prosthesis to Delay Osteoarthritis Progression Abstract The absence of a meniscal prosthesis that fully accommodates the complex motion demands of the human knee joint remains a challenge in clinical practice. This study synthesized a polyurethane elastomer with enhanced mechanical properties, featuring a dynamic dimethyldioxime‐urethane structure that provides self‐healing capabilities. Additionally, adamantane‐grafted hyaluronic acid has been integrated into polyurethane containing cyclodextrin, imparting self‐lubricating properties through supramolecular host‐guest interactions between adamantane and cyclodextrin. This innovative polyurethane elastomer is utilized to fabricate a meniscal prosthesis (DPU@HA). In vitro experiments demonstrated DPU@HA's exceptional cytocompatibility with chondrocytes. In vivo studies revealed that DPU@HA significantly protected articular cartilage following meniscus removal by reducing the high mechanical stress within the cartilage, thereby inhibiting Piezo1 overactivation and subsequent chondrocyte apoptosis. With its self‐healing and self‐lubricating properties, the meniscal prosthesis (DPU@HA) holds promise for clinical applications in preventing the progression of osteoarthritis after meniscectomy. Materials science ; Self-healing ; Elastomer ; Osteoarthritis ; Polyurethane ; Prosthesis ; Composite material ; Medicine ; Surgery Polymer composites and self-healing ; Total Knee Arthroplasty Outcomes ; Osteoarthritis Treatment and Mechanisms
Authors: Nabil A. Ibrahim | Humodi A. Saeed | Samar Saeed | Osama Mohamed | Omnia H Suliman | Sabah Ibrahim | Sofia B. Mohamed
Source: BMC Microbiology (article, 2025-05-21)
Field: Materials Science — Materials Chemistry

Green synthesis of silver nanoparticles using Sudanese Candida parapsilosis: a sustainable approach to combat antimicrobial resistance This study presents a novel and sustainable approach to tackling AMR by leveraging Sudanese yeast strains for the green synthesis of AgNPs. The findings underscore the potential of AgNPs as an effective antibacterial agent, both independently and in combination with conventional antibiotics, to combat MDR pathogens. By integrating microbiology and nanotechnology, this research offers a cost-effective and environmentally friendly solution for AMR mitigation. These findings provide a strong foundation for future clinical applications and public health interventions, particularly in resource-limited settings. Enterococcus faecalis ; Microbiology ; Antimicrobial ; Candida parapsilosis ; Biology ; Antibiotic resistance ; Minimum inhibitory concentration ; Candida albicans ; Colistin ; Pseudomonas aeruginosa ; Klebsiella pneumoniae ; Escherichia coli ; Multiple drug resistance ; Antibiotics ; Bacteria ; Biochemistry Nanoparticles: synthesis and applications ; Essential Oils and Antimicrobial Activity ; Antibiotic Resistance in Bacteria
Authors: Iltaf Muhammad | Muhammad Mushtaq | Zhang Leilei | M.A. Khan | Khaled Faisal Qasim | Maimoona Sabir | Shaimaa A. M. Abdelmohsen | Meznah M. Alanazi | A. Laref | N. M. A. Hadia
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

DFT study on Al/Sn-decorated arsenene: chemical bonding and adsorption of hexanal Herein, DFT calculations were performed to investigate various properties of Al/Sn-decorated arsenene, including its electronic structure, magnetism, and hexanal sensing. Three main systems were examined: pristine arsenene (p-As), aluminum (Al)-decorated arsenene (Al-As), and tin (Sn)-decorated arsenene (Sn-As). Results showed that both decorated systems exhibit magnetism in the ground state. The introduction of Al/Sn atoms significantly alters the electronic structure of arsenene by inducing defect-level states within the band gap. Al-As showed metallic characteristics, and Sn-As exhibited a small band gap. The strength and nature of chemical bonding between the X (X = Al and Sn) and As atoms were evaluated using COHP and ELF analysis. It was found that the X-As bond exhibited a mixed covalent and ionic character. Finally, the adsorption of a volatile organic compound (VOC), hexanal (HL), was investigated. We found that HL was weakly adsorbed on p-As and Sn-As. However, chemisorption was observed on Al-As due to a significant charge transfer through p-p overlapping. Thus, Al-As can be considered a promising candidate for HL sensing. Hexanal ; Atom (system on chip) ; Adsorption ; Materials science ; Crystallography ; Chemical physics ; Nanotechnology ; Chemical bond ; Chemistry ; Physical chemistry ; Organic chemistry 2D Materials and Applications ; Advancements in Battery Materials ; Advanced Thermoelectric Materials and Devices
Authors: Gizem Özge Kayan | Ipek Akin
Source: Advanced Composites and Hybrid Materials (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

MAX phases and their spark plasma sintered composites- review Abstract This review focuses on the spark plasma sintering (SPS) of Ti-based MAX phases, particularly those with Al and Si at the A-site, emphasizing their role in composite materials. The general properties and detailed oxidation behavior of the MAX phases (especially Ti 2 AlC, Ti 3 AlC 2 and Ti 3 SiC 2 ) are investigated. The production review is structured under two main categories: first, binary composites using spark plasma sintered MAX phases as the matrix are examined, and an in-depth analysis of their microstructural and mechanical properties is presented. Secondly, composites in which MAX phases are used as additives to enhance the properties of other matrices via the SPS method are reviewed, paying consideration to the impact of the inclusion of the MAX phase on overall performance. Important aspects such as sintering kinetics, phase stability, and property optimization are also discussed for both MAX phases and composites, based on comparisons of findings reported in the literature. This review aims to provide a comprehensive understanding of the role of SPS in tailoring MAX phase-based composites for advanced applications by integrating findings from recent studies. Spark plasma sintering ; SPARK (programming language) ; Composite material ; Materials science ; Plasma ; Computer science ; Physics ; Sintering MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications ; Aluminum Alloys Composites Properties
Authors: Annalise E. Maughan | Eric S. Toberer | Alexandra Zevalkink
Source: Chemistry of Materials (article, 2025-04-08)
Field: Chemistry — Physical and Theoretical Chemistry

Integrating Large Language Models into the Chemistry and Materials Science Laboratory Curricula Curriculum ; Engineering physics ; Chemistry ; Nanotechnology ; Mathematics education ; Engineering ; Materials science ; Psychology ; Pedagogy Various Chemistry Research Topics ; Machine Learning in Materials Science
Authors: Alessio Fallani | Ramil Nugmanov | Jose A. Arjona-Medina | Jörg K. Wegner | Alexandre Tkatchenko | Kostiantyn Chernichenko
Source: Journal of Cheminformatics (article, 2025-02-27)
Field: Materials Science — Materials Chemistry

Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modeling We evaluate the impact of pretraining Graph Transformer architectures on atom-level quantum-mechanical features for the modeling of absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of drug-like compounds. We compare this pretraining strategy with two others: one based on molecular quantum properties (specifically the HOMO-LUMO gap) and one using a self-supervised atom masking technique. After fine-tuning on Therapeutic Data Commons ADMET datasets, we evaluate the performance improvement in the different models observing that models pretrained with atomic quantum mechanical properties produce in general better results. We then analyze the latent representations and observe that the supervised strategies preserve the pretraining information after fine-tuning and that different pretrainings produce different trends in latent expressivity across layers. Furthermore, we find that models pretrained on atomic quantum mechanical properties capture more low-frequency Laplacian eigenmodes of the input graph via the attention weights and produce better representations of atomic environments within the molecule. Application of the analysis to a much larger non-public dataset for microsomal clearance illustrates generalizability of the studied indicators. In this case the performances of the models are in accordance with the representation analysis and highlight, especially for the case of masking pretraining and atom-level quantum property pretraining, how model types with similar performance on public benchmarks can have different performances on large scale pharmaceutical data.Scientific contributionWe systematically compared three different data type/methodologies for pretraining molecular Graphormer with the purpose of modeling ADMET properties as downstream tasks. The learned representations from differently pretrained models were analyzed in addition to comparison of downstream task performances that have been typically reported in similar works. Such examination methodologies, including a newly introduced analysis of Graphormer's Attention Rollout Matrix, can guide pretraining strategy selection, as corroborated by a performance evaluation on a larger internal dataset. Computer science ; Quantum ; Transformer ; Graph ; Atom (system on chip) ; Molecule ; Theoretical computer science ; Physics ; Quantum mechanics ; Parallel computing Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Molecular Junctions and Nanostructures
Authors: Namita Jaiswal | Nibedita Mahata | Nripen Chanda
Source: Nanoscale (review, 2025-01-01)
Field: Materials Science — Biomaterials

Nanogold-albumin conjugates: transformative approaches for next-generation cancer therapy and diagnostics Nanogold-albumin conjugates have garnered significant attention as a highly adaptable theranostic platform, capable of delivering a wide range of therapeutics, from small-molecule drugs to larger biomolecules, while offering promising applications for monitoring and managing cancer. The remarkable theranostic capabilities of these conjugates stem from the combined strengths of gold and albumin, which provide low toxicity, a large surface area, customizable surface chemistry, and unique optical properties, all contributing to their potential in cancer therapy. This review delves into the design and development of two primary types of nanogold-albumin conjugate: supramolecular albumin-coated gold nanoparticles (GNP-BSA/HSA) and albumin-templated ultra-small gold nanoclusters (GNC-BSA/HSA). Each strategy offers distinct advantages, enabling the fine-tuning of conjugate properties to optimize therapeutic delivery and facilitate cancer-specific bio-sensing. The integration of gold and albumin further improves biocompatibility, extends circulation time, and enhances tumor targeting, making these conjugates an attractive option for cancer treatment. The review also focuses on the refinement of surface chemistry to achieve precise targeting of cancer cells, as well as the challenges and future prospects for advancing nanogold-albumin systems in clinical applications. Transformative learning ; Conjugate ; Albumin ; Cancer therapy ; Cancer ; Nanotechnology ; Chemistry ; Materials science ; Cancer research ; Medicine ; Biochemistry ; Internal medicine ; Mathematics ; Psychology Nanoparticle-Based Drug Delivery ; Monoclonal and Polyclonal Antibodies Research ; Protein Interaction Studies and Fluorescence Analysis
Authors: Soohee Huh | Elvira Linne | Lilian Estaque | Grégory Pieters | M. Devereux | Olivier Baudoin
Source: Angewandte Chemie International Edition (article, 2025-01-17)
Field: Chemistry — Organic Chemistry

A C–H Arylation‐Based Enantioselective Synthesis of Planar Chiral Cyclophanes Despite the growing importance of planar chiral macrocyclophanes owing to their unique properties in different areas of chemistry, methods that are effective in controlling their planar chirality are restricted to certain molecular scaffolds. Herein, we report the first Pd(0)-catalyzed enantioselective intermolecular C-H arylation that induces planar chirality by installing bulky aryl groups through dynamic kinetic resolution (DKR). A computer-assisted approach allowed a fine-tuning of the structure of the employed chiral bifunctional phosphine-carboxylate ligands to achieve high enantioselectivities. A range of planar chiral macrocyclophanes were successfully synthesized from configurationally labile macrocyclic precursors via C-H arylation with various perfluoroarenes. Mechanistic investigations indicated that the reaction proceeds via reversible oxidative addition and enantiodetermining C-H activation. Selected macrocyclophane products showed interesting photophysical and chiroptical properties, which depended on both the nature of the ansa chains and the aromatic moieties. Enantioselective synthesis ; Planar ; Chemistry ; Stereochemistry ; Computer science ; Organic chemistry ; Catalysis ; Computer graphics (images) Synthesis and Properties of Aromatic Compounds ; Surface Chemistry and Catalysis ; Supramolecular Chemistry and Complexes
Authors: Matteo Pavarini | Monica Moscatelli | Roberto Chiesa
Source: JOM (article, 2025-04-11)
Field: Materials Science — Biomaterials

Plasma Electrolytic Oxidation: A Versatile Tool to Modulate the Degradation of Biodegradable Metals in Medical Applications Abstract Biodegradable metallic materials have attracted increasing interest for temporary implant applications due to their promising mechanical and corrosion properties. However, their degradation kinetics, release of corrosion products, and active interaction with the biological environment still present several criticalities that need to be addressed. Plasma electrolytic oxidation (PEO) is an interesting and versatile surface modification technique that can be exploited to both tune the degradation behavior and add surface functionalities to these materials, particularly magnesium and zinc alloys. This study provides an overview of the main problems of magnesium- and zinc-based biomaterials which can be addressed by PEO, how the technique can be tuned for this purpose, and the current emerging developments of the technique to further improve its effectiveness. In addition, a case study is reported on the tuning of PEO coatings on magnesium for orthopedic applications, demonstrating the ability to fine-tune surface properties by manipulating electrical process parameters alone. Degradation (telecommunications) ; Plasma electrolytic oxidation ; Electrolyte ; Materials science ; Metallurgy ; Nanotechnology ; Chemical engineering ; Computer science ; Chemistry ; Engineering ; Electrode Magnesium Alloys: Properties and Applications ; Corrosion Behavior and Inhibition ; Hydrogen Storage and Materials
Authors: Golsa Sadat Elyasi | Mehdi Ardjmand | Omid Arjmand
Source: Inorganic Chemistry Communications (review, 2025-06-23)
Field: Materials Science — Materials Chemistry

MXenes, properties and synthesis routes: A review MXenes ; Business ; Computer science ; Nanotechnology ; Materials science MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Memory and Neural Computing
Authors: Yang Chu | Xiaoxiong Jin | Guonan Ji | Peng‐Fei Li | Shanshan Xiao | Wanying Wang | Ziyuan Song
Source: ACS Nano (article, 2025-01-02)
Field: Materials Science — Materials Chemistry

Rigid, α-Helical Polypeptide Nanoprobes with Thermally Activated Delayed Fluorescence for Time-Resolved, High-Contrast Bioimaging Thermally activated delayed fluorescence (TADF)-based nanoprobes are promising candidates as bioimaging agents, yet the fine-tuning of their photophysical properties through the modulation of the surrounding matrices remains largely unexplored. Herein, we report the development of polypeptide-TADF nanoprobes, where the rigid, α-helical polypeptide scaffold plays a critical role in enhancing the emission intensity and lifetime of the TADF fluorophore for bioimaging. The α-helical scaffolds not only spatially separated TADF molecules to avoid self-quenching but also anchored the dyes with minimized rotation and vibration. The nanoprobes thus exhibited >600 nm microsecond emission even in the presence of oxygen, facilitating cellular and animal imaging with a high signal-to-background ratio (SBR) by minimizing the interferences from autofluorescence signals. We believe that this work highlights the impact of the supporting polymeric conformation on the TADF performance, offering insights for the future design of time-resolved imaging probes. Fluorophore ; Fluorescence ; Autofluorescence ; Materials science ; Microsecond ; Nanotechnology ; Molecular beacon ; Quenching (fluorescence) ; Fluorescence-lifetime imaging microscopy ; Chemistry ; Optics ; Oligonucleotide Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques ; Nanocluster Synthesis and Applications
Authors: Maryam Tohidi | Ahmad Amiri | Alireza Badiei
Source: Coordination Chemistry Reviews (article, 2025-01-31)
Field: Materials Science — Materials Chemistry

Bimetallic covalent-organic frameworks (BMCOFs): Fundamentals and applications Chemistry ; Bimetallic strip ; Covalent bond ; Nanotechnology ; Combinatorial chemistry ; Organic chemistry ; Catalysis Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques