jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ecem Akirmak‐Yamac | Søren S. Sørensen | Rebecca S. Welch | Morten M. Smedskjær | Collin J. Wilkinson
Source: Journal of the American Ceramic Society (article, 2025-04-08)
Field: Materials Science — Ceramics and Composites

Comparing the vibrational properties of common glass interatomic potentials Abstract The properties of the energy landscape significantly influence the properties of glasses, ultimately influencing both the configurational and vibrational characteristics inherent in glasses and liquids. Understanding the empirical and theoretical connections between the energy landscape and these properties has historically provided insights into relaxation, crystallization, and the vibrational properties of glasses. Although the energy landscape fundamentally governs these properties, accurately modeling it requires atomistic calculations to capture atomic interactions and energy variations across configurations in fine detail. In this study, we evaluate five widely used classical interatomic potentials for their ability to capture key aspects of the energy landscape, specifically focusing on vibrational and configurational properties. While all the interatomic potentials produced similar structural features, their estimates of vibrational properties and potential energy landscapes varied significantly. These differences allowed for an assessment of the potentials' capability to represent the underlying physics of the glassy state. Notably, only the SHIK and Du potentials demonstrated good agreement with experimental inelastic neutron scattering data, highlighting the importance of selecting an appropriate interatomic potential for accurately modeling of glassy materials. Materials science ; Interatomic potential ; Chemical physics ; Chemistry ; Computational chemistry ; Molecular dynamics Glass properties and applications ; Building materials and conservation ; Material Dynamics and Properties
Authors: Qiqin Liang | Beibei Zhan | Xiaosi Qi | Jingliang Yang | Junfei Ding | Yunpeng Qu | Wei Zhong | Aming Xie
Source: Advanced Composites and Hybrid Materials (article, 2025-11-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Self-defensive pod-like CoFe@Void@NC@CNFs coatings for naval stealth and corrosion-microbial resistance in harsh marine environments Previous studies mainly focus on secondary and tertiary treatment to enhance the microwave absorption performance (MAP) and corrosion resistance of dielectric-magnetic multi-component materials, which increases the production cost and difficulty, and leads to the loss of original properties of some components. In this study, a series of core@shell CoFe@Void@N-doped carbon (NC)@carbon nanofibers (CNFs) pod-like nanocomposites (PLNCs) were prepared to elaborately construct via simple electrospinning and MOF-derived strategy. The acquired outcomes demonstrated that the material composition (CoFe@Void@NC regulation) and stratification structure can be reasonably optimized, the designed CoFe@Void@NC@CNFs PLNCs exhibited an effective absorption bandwidth of 8.00 GHz and minimum reflection loss of -55.77 dB, radar cross section value of -64.94 dB·m2, and ultra-wideband of 32.76 GHz in metastructures. Furthermore, the hierarchical pod-like architecture enabled synergistic integration of magnetic-dielectric components and physical barriers across multiple length scales, endowing the CoFe@Void@NC@CNFs with photo-thermal-electric energy recycle and multi-level defense (eg. corrosion resistance and bacteriostatic properties). Especially after 30 days of co-cultivation with bacteria and 7 days of immersion in the simulated marine environment solution, CoFe@Void@NC@CNFs PLNCs still showed excellent comprehensive MAP. Therefore, with the support of multi-level defense functions, core@shell CoFe@Void@NC@CNFs PLNCs with performance-durability is expected to be used in complex and variable marine environments. Corrosion ; Microwave ; Absorption (acoustics) ; Reflection loss ; Nanocomposite Electromagnetic wave absorption materials ; MXene and MAX Phase Materials ; Carbon and Quantum Dots Applications
Authors: Elisabeth Keller | Volker Blüm | Karsten Reuter | Johannes T. Margraf
Source: The Journal of Chemical Physics (article, 2025-02-20)
Field: Materials Science — Materials Chemistry

Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional The Bayesian error estimation functional (BEEF-vdW) is widely used in surface science and catalysis, because it provides a balanced description of molecular, surface, and solid state systems, along with reliable error estimates. However, the nonlocal van-der-Waals density functional (vdW-DF2) employed in BEEF-vdW can be computationally costly and displays relatively low accuracy for molecular systems. Therefore, this work explores whether atom-pairwise and many-body dispersion treatments represent viable alternatives to using the vdW-DF2 functional with BEEF-vdW. To this end, we investigate the performance of commonly used atom-pairwise corrections [i.e., the Tkatchenko-Scheffler (TS) and the exchange-hole dipole moment (XDM) approaches] and many-body dispersion (MBD) treatments for molecular, surface, and solid-state systems. The results indicate that atom-pairwise methods such as TS and particularly XDM provide a good balance of cost and accuracy across all systems. Pairwise comparison ; van der Waals force ; Dispersion (optics) ; Atom (system on chip) ; Work (physics) ; Dipole ; Statistical physics ; Density functional theory ; Physics ; Computer science ; Thermodynamics ; Quantum mechanics ; Molecule ; Artificial intelligence Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; X-ray Diffraction in Crystallography
Authors: Yiyang Xu | Yongjun Li | Zixuan Ye | Cheng Wang | Peng‐Fei Cui | Shuwen Zhou | Lin Qiu | Jianhao Wang
Source: Journal of Biomedical Materials Research Part A (article, 2025-05-30)
Field: Chemistry — Organic Chemistry

Study on the Application of Zeolitic Imidazolate Framework‐8 Loaded With Artemisia Argyi Essential Oil in the Treatment of Bacterial Infected Wounds Wound bacterial infection deteriorates with antibiotic misuse, boosting bacterial drug resistance, threatening human health. Therefore, combining natural antibacterials with efficient broad-spectrum materials offers new solutions. Artemisia argyi is a kind of medicinal plant distributed in Asia, known for its rich biological active compounds. With the advancement of modern analytical technology, Artemisia argyi has shown excellent antibacterial and anti-inflammatory potential, particularly Artemisia argyi essential oil (AAEO) which is considered to be the most active substance in Artemisia argyi. However, its practical application is limited due to its poor water solubility, strong volatility, high sensitivity to light and heat, and its irritating odor. Zeolitic imidazolate framework-8 (ZIF-8) is a type of metal-organic framework material (MOF) with good biocompatibility, simple synthesis, high porosity, and antimicrobial activity. ZIF-8 can be used as an ideal vehicle for the preparation of antibacterial materials. In this study, we loaded AAEO onto ZIF-8 to successfully develop AAEO@ZIF-8 antibacterial nanomaterial. The bactericidal ability and antibacterial mechanism of AAEO@ZIF-8 were evaluated through in vitro experiments such as bacterial coating, Live/Dead staining, and crystal violet staining. It was confirmed that AAEO@ZIF-8 had significant antibacterial activity against both Staphylococcus aureus and Escherichia coli. In in vivo experiments, the wound model using C57BL/6 male mice was established, and wound tissue staining with Gram, CD31<sup>+</sup> immunohistochemistry, H&E, and Masson staining was performed to evaluate the antibacterial activity of AAEO@ZIF-8. The results showed that AAEO@ZIF-8 exhibited the best wound repair performance in the model. These findings suggested that AAEO@ZIF-8 is a novel and effective antimicrobial nanomaterial targeting pathogenic bacteria. This study successfully transformed the storage mode of AAEO from liquid to solid, providing a promising strategy for the application of AAEO in the treatment of wound bacterial infections. Antibacterial activity ; Antimicrobial ; Staphylococcus aureus ; Materials science ; Biocompatibility ; Microbiology ; Bacteria ; Biology Antimicrobial agents and applications ; Essential Oils and Antimicrobial Activity ; Nanoplatforms for cancer theranostics
Authors: Yi Wang | Zhaohui Chen | Tao Zhu | Jingshuai Liu | Xuan Du
Source: Informatica (article, 2025-02-07)
Field: Materials Science — Materials Chemistry

Intelligent Detection and Localization of Cable Faults Using Advanced Discharge Analysis Techniques Aim: This article proposes a method based on oscillation wave partial discharge detection for locating power cable faults, with the aim of quickly identifying the insulation aging status and faults in power cables. Methodology: This method introduces the principles and experimental devices used in oscillation wave partial discharge experiments. It also compares and analyzes three power cables with significant differences in insulation aging levels and insulation defects at cable joints and terminals. We established the relationship between the degree of insulation aging and the partial discharge parameters of the cable, including discharge starting voltage and discharge quantity. We applied the partial discharge localization method to analyze the location of cable insulation aging faults. Results: The experiments demonstrated that, in comparison to cables A and C, the insulation strength of cable B was significantly worse, even exceeding three orders of magnitude. Conclusion: The tan δ value for each phase of Cable B was two to three orders of magnitude larger than that of Cable A and Cable C. Both experimental results were in agreement, highlighting the effectiveness and applicability of the partial discharge experiment with damping oscillating wave voltage. Partial discharge ; Computer science ; Forensic engineering ; Reliability engineering ; Engineering ; Electrical engineering ; Voltage High voltage insulation and dielectric phenomena ; Power Systems Fault Detection ; Elevator Systems and Control
Authors: Mukta Rajotia | Anju Yadav | Vivek Kumar Saroj | Subrata Panda
Source: RSC Sustainability (article, 2025-11-06)
Field: Materials Science — Materials Chemistry

Engineering silica nanoparticles for precision nanomedicine: synthesis &amp; functionalization – a review Schematic representation of the precision biomedical applications of mesoporous silica nanoparticles (MSNs), created with BioRender.com. Mesoporous silica ; Surface modification ; Nanoparticle ; Nanomaterials ; Mesoporous material Mesoporous Materials and Catalysis ; Diatoms and Algae Research ; Aerogels and thermal insulation
Authors: Ying Zhao | Qing Yang | Ali Hussein Khalaf | Bing Lin | Junlei Tang
Source: Applied Sciences (article, 2025-04-03)
Field: Materials Science — Polymers and Plastics

Long-Term Anti-Corrosion Performance of Ultra-High Content Inhibitor Loaded Gel-Epoxy Solid Inhibitor with Temperature-Responisve Effect This study investigates the development and performance of a novel GE-EP@OIM solid corrosion inhibitor for enhancing long-term corrosion protection in the oil-and-gas industry’s corrosive environment. The inhibitor was synthesized by incorporating organic imidazole molecules (OIMs) into a Gel-Epoxy (GE-EP) matrix, achieving an OIM-loading capacity of approximately 34.75% (generally reported capacity is up to 20%). The solid inhibitor was designed as a smart material, which exhibits temperature-responsive release behavior in a chlorine-corrosive environment. A combination of electrochemical measurements, weight loss testing, and scanning electron microscopy (SEM) was employed to assess the inhibitor’s performance. The results demonstrate that GE-EP@OIMs significantly improve corrosion resistance, particularly at elevated temperatures (50 °C), with the long-term protection effect serving as a key highlight, maintaining efficacy for up to 60 days, and it shows enhanced stability compared to conventional inhibitors. While the mechanical properties of GE-EP@OIMs are slightly diminished due to the incorporation of OIMs, the inhibitor still meets the necessary fluidity and performance criteria for medium- to long-term applications. This material shows considerable promise for mitigating corrosion in oilfield operations, especially for downhole tubing, and presents a cost-effective solution to the widespread corrosion challenges in the industry. Materials science ; Corrosion inhibitor ; Epoxy ; Composite material ; Corrosion Synthesis and properties of polymers ; Photopolymerization techniques and applications ; Epoxy Resin Curing Processes
Authors: Lu He | Kai Wu | Qiang Fu
Source: Nature Communications (article, 2025-12-06)
Field: Materials Science — Materials Chemistry

Thermal conductivity modeling beyond the dilute limit using a body-centered cubic framework for densely packed polymer composites Existing models of thermal conductivity in polymer composites typically address dilute to semi-dilute filler concentrations (≤ 40 vol%) yet fail to capture the strong interactions that arise when fillers are closely packed. In densely filled systems, these interactions reorganize heat transport according to the principles of thermal resistance, directing it along preferred pathways. In this study, we introduce a mechanistic thermal conductivity model based on a simplified body-centered cubic framework. This model effectively captures the essential impact of reduced interparticle distances and enhanced filler interactions in densely packed composites, enabling a more accurate description of heat flow by forcing it to follow the least-resistance pathways. This approach delivers high-precision predictions across a wide range of filler concentrations (0-68 vol%), spanning nearly the entire practical concentration range, and has been rigorously validated against diverse cross-material datasets. This model also can help to offer a physical interpretation of the thermal percolation transition, identifying both its underlying mechanism and the quantitative conditions for its onset. Its modular and computationally efficient design reduces reliance on extensive experimental testing, providing both a practical tool for optimizing composite design and a deeper quantitative understanding of thermal transport in composite materials. Thermal conductivity ; Percolation (cognitive psychology) ; Thermal ; Composite number ; Limit (mathematics) ; Modular design ; Percolation theory ; Range (aeronautics) Thermal properties of materials ; Composite Material Mechanics ; Carbon Nanotubes in Composites
Authors: I. Dutta | Atibur Rahaman | Suryavardhan Singh | Nandlal Kumar | Mayank Kumar Tiwari
Source: Journal of Drug Delivery and Therapeutics (article, 2025-04-15)
Field: Materials Science — Biomaterials

Nanoparticles (NPs) Based Drug Delivery System: An Inspiring Therapeutic Strategy for Cancer Therapy and Their Future Prospects Nanoparticles (NPs)-based drug delivery systems (DDs) have emerged as a promising strategy for cancer therapy, offering targeted, controlled, and efficient drug delivery while minimizing systemic toxicity. Their unique physicochemical properties, including high surface area, tunable size, and enhanced permeability, enable precise tumor targeting through passive, active, and stimuli-responsive mechanisms. The various nanocarriers such as liposomes, polymeric NPs, dendrimers, and metallic NPs have been extensively explored for chemotherapy, gene therapy, immunotherapy, and theranostic applications. The ability of NPs to overcome multidrug resistance (MDR), enhance drug bioavailability, and facilitate combination therapies has significantly improved treatment outcomes. Despite the remarkable advancements, challenges such as biocompatibility, large-scale production, and regulatory approval remain critical hurdles. Future research will focus on personalized nanomedicine, smart and multifunctional nanocarriers, gene-editing nanoparticle systems, and green nanotechnology for safer and more effective cancer treatments. The continuous evolution of NPs in cancer therapy holds immense potential to transform oncology, paving the way for patient-specific, minimally invasive, and highly efficient treatment modalities. This review article focuses on nanocarriers such as lipid-based, polymeric, and inorganic nanoparticles as a drug delivery system and their applications in cancer therapy. The current limitations and future perspectives of various nanoparticle-based DDS in cancer therapy are also discussed. Keywords: Drug delivery, Nanocarriers, NDDS, Sustained, Targeted Drug delivery ; Cancer therapy ; Drug ; Medicine ; Cancer ; Nanotechnology ; Pharmacology ; Materials science ; Internal medicine Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Advanced Drug Delivery Systems
Authors: S Hernandez Garcia | Araceli Espinoza-Vázquez | Laura Nadxieli Palacios-Grijalva | Anatolio Martínez Jiménez | Francisco Javier Rodríguez‐Gómez | Oscar Gómez-Vargas | Alan Miralrio | Miguel Castro | Ricardo Orozco-Cruz
Source: Metals (article, 2025-02-13)
Field: Materials Science — Materials Chemistry

Effect of the Use of Some Rare Earth Compounds as Corrosion Inhibitors for API 5L X70 Steel in Saline Medium This work presents a comparative study of five rare earth compounds—Erbium nitrate pentahydrate lll (Er), Neodymium nitrate pentahydrate (Nd), Samarium III Nitrate Hexahydrate (Sm), Yterbium III Chloride Hexahydrate (Yb) and Praseodymium nitrate hexahydrate lll (Pr)—protecting API 5L X70 steel from corrosion in saline medium that uses electrochemical impedance spectroscopy (EIS) and polarization curves (CPs) at different concentrations and in static mode. The results show that Erbium is the best corrosion inhibitor, containing 50 ppm and reaching an inhibition efficiency of about 89%, and similar result was shown by Sm with an IE~87.9%, while the other rare earths (Nd, Yb and Pr) showed a decrease in corrosion protection at the same concentration, since they were below an IE~80%. On the other hand, with the Langmuir model it was possible to describe that the adsorption process of the three rare earths follows a combined physisorption–chemisorption process to protect the metal’s surface. The observed adsorption free energy, ΔG°ads, reaches −38.7 kJ/mol for Er, −34.4 kJ/mol for Nd, and −33.6 kJ/mol for Pr; whereas Sm and Yb have adsorption free energies of −33.9 and −35.0 kJ/mol, respectively. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) further confirmed the formation of a protective film. Their characterization using density functional theory showed the transference of charge from the iron cluster towards the rare earth metal compounds. The adsorption process produced a slightly polarized region of interaction with the metal surface. Also, it was found that the adsorption of the rare earths affected the magnetic properties of the surface of the iron cluster. Quantum chemical descriptors, such as Pearson’s HSAB (Hard and Soft Acids and Bases) descriptors, were useful in predicting the behavior of the flow of electrons between the metal surface and the interacting rare earth ions. Rare earth ; Saline ; Corrosion ; Metallurgy ; Materials science ; Medicine ; Anesthesia Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Material Properties and Applications
Authors: Meiqi Dai | Dongpeng Yan
Source: Chemical Science (review, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Emerging flexible heterojunctions: fabrication, properties and optoelectronic applications Flexible heterojunctions have attracted increasing attention in recent years due to their multifunctionality and exceptional advantages for optoelectronic applications, such as mechanical compliance, dimensional freedom and strain tunability. With the rapid development of flexible heterojunctions, a comprehensive view of assembly strategies for their generation and regulation with precise control is highly desirable. In this perspective, we systematically summarize recent key advances in flexible heterojunctions from various aspects, including their classification, assembly strategies and representative applications. We also highlight the effect of the underlying structure-property relationship on the performance of flexible heterojunctions, particularly in systems of small molecules, polymers and inorganic-organic hybrids. Our aim is to bring together pieces of research from fundamental discoveries of flexible heterojunctions to their properties under different application backgrounds. Finally, we propose the current issues and future trends to provide new ideas for continuous improvement in this field. Heterojunction ; Key (lock) ; Control (management) ; Degrees of freedom (physics and chemistry) Synthesis and properties of polymers
Authors: Andrea Usenik | Matija Modrušan | Katarina Leko | Jakov Borovec | Sven Marinac | Lucija Hok | Nikola Cindro | Robert Vianello | Gordan Horvat | Josip Požar | Tomica Hrenar | Vladislav Tomišić
Source: International Journal of Molecular Sciences (article, 2025-01-31)
Field: Chemistry — Spectroscopy

A Combined Thermodynamic and Computational Study of Alkaline Earth Metal Cations Complexation by a Fluorescent Calix[4]arene Receptor Complexation of alkaline earth metal cations with fluorescent tertiary-amide lower-rim calix[4]arene derivative bearing two phenanthridine moieties was studied experimentally (UV spectrophotometry, fluorimetry, isothermal microcalorimetry, NMR spectroscopy) and computationally (classical molecular dynamics and DFT calculations) at 25 °C. The complexation reactions were studied in acetonitrile, methanol, and ethanol, whereby the solvent effect on cation-binding processes was particularly addressed. The complex stability constants and standard reaction thermodynamic quantities (Gibbs energies, enthalpies, and entropies) were determined. The receptor exhibited particularly high affinity towards alkaline earth metal cations in acetonitrile, with peak affinity for Ca<sup>2+</sup>. The stability of all complexes was significantly lower in ethanol and methanol, where the most stable complex was formed with Sr<sup>2+</sup>. The decrease in cation-binding abilities was a consequence of the differences in solvation of the reactants and products of the complexation reactions (involving inclusion of the solvent molecule in the calixarene <i>cone</i>), cation charge density, as well as the cation-ligand binding site compatibility. The reactions were enthalpically controlled in acetonitrile, whereas in methanol and ethanol, the binding processes were endothermic and thus entropy driven. The results of <sup>1</sup>H NMR measurements, MD simulations, and DFT calculations provided an insight into the structure of the complexes and the corresponding adducts with solvent molecules, as well as the structural aspects behind the differences in complexation thermodynamics. Due to the significant increase in its fluorescence upon cation binding, the studied calixarene derivative was proven to be a promising luminescent sensor for alkaline earth metal cations. Chemistry ; Acetonitrile ; Calixarene ; Solvation ; Inorganic chemistry ; Molecule ; Isothermal microcalorimetry ; Metal ions in aqueous solution ; Metal ; Solvent ; Physical chemistry ; Enthalpy ; Organic chemistry ; Thermodynamics Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes