jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiaohang Zhou | Junxiang Zhou | Junling Ren | Zhongyuan Qu | Tianlei Zhang
Source: Molecules (review, 2025-10-08)
Field: Materials Science — Materials Chemistry

Progress in the Study of Extraction Methods and Pharmacological Effects of Traditional Chinese Medicine-Derived Carbon Dots Traditional Chinese medicine-derived carbon dots (TCM-CDs) are prepared by top-down or bottom-up synthesis methods using TCM or their active ingredients as precursors, and the size of TCM-CDs is usually less than 10 nm. It has the advantages of easy preparation, low toxicity, and high compatibility. Compared with traditional Chinese medicines, it shows more outstanding performance in antioxidant, hemostatic, antibacterial, and other aspects, thus having good development prospects. This paper systematically reviews the synthesis methods of carbon dots, focusing on the influence of different traditional Chinese medicine precursors on the formation of carbon dots during the processing process, and analyzes the performance of carbon dots in enhancing the efficacy of original medicinal materials, exerting multi-target synergistic effects, improving bioavailability, and generating new medicinal effects. It is expected to provide a theoretical basis and reference direction for the in-depth research and development of traditional Chinese medicine carbon dots in the field of medicinal value. Carbon fibers ; Chinese traditional medicine ; Traditional Chinese medicine ; Extraction (chemistry) ; Active carbon Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Pengfei Zhang | Qiuyan Li | Kang Guan | Xiaoli Fan | Qingfeng Zeng | Longteng Bai | Xiaohui Yang
Source: International Journal of Applied Ceramic Technology (article, 2025-01-15)
Field: Materials Science — Ceramics and Composites

Molecular dynamics simulations of the structure–property relationship in PCS‐derived Si–C ceramics Abstract Polycarbosilane (PCS) pyrolysis is a common method for synthesizing silicon carbide (SiC). However, the relationship between structure and properties during PCS pyrolysis is not well understood, and monitoring thermomechanical properties during the process is challenging. Few studies have examined the evolution of PCS performance during pyrolysis. Therefore, investigating the evolution of the structure–property relationship during PCS pyrolysis is essential. In this study, a reliable model was developed to track crosslinking, inorganic transformations, and gas release during PCS pyrolysis. Molecular dynamics (MD) simulations were used to elucidate the evolution of the structure–property relationship in PCS‐derived Si–C ceramics. The results show a direct correlation between the microstructure and properties of Si–C ceramics, with our predictions closely matching experimental data. This indicates that these models can effectively estimate thermomechanical properties that are difficult to measure experimentally. Furthermore, our work offers a systematic approach to quantifying the structure–property relationship based on the primary reactions in the pyrolysis system, facilitating the tailoring of the structure to meet specific performance criteria. Materials science ; Molecular dynamics ; Ceramic ; Property (philosophy) ; Dynamics (music) ; Engineering physics ; Nanotechnology ; Chemical physics ; Statistical physics ; Composite material ; Computational chemistry ; Physics ; Acoustics Advanced ceramic materials synthesis ; Aluminum Alloys Composites Properties ; Boron and Carbon Nanomaterials Research
Authors: Yongli Ji | Caoyu Yang | Yutong Ye | Yin Zhang | Tingting Zhao | S.‐B. KONG | Hongli Chen | Pai Liu | Zelong Zhao | Yilong Li | Jing Li | Ruixiao Ma | Željka Ban | Kuo Yuan | Zhiyong Tang | Yi Liu | Meiting Zhao | Jun Guo
Source: Nature Communications (article, 2025-08-27)
Field: Chemistry — Inorganic Chemistry

Disassembly of chiral hydrogen-bonded frameworks into single-unit organometallic helices for enantioselective amyloid inhibition Chiral nanostructures hold transformative potential across diverse fields, yet their assembly construction remains hindered by the high entropic barrier of dissymmetric building units. Inspired by biological structural dynamics, we construct two chiral copper-based hydrogen-bonded frameworks [D(L)-Cu-crystals] via hydrogen-bonded assembly using chiral metal-organic helical as the building unit. Single-crystal X-ray diffraction elucidates hierarchical chirality evolution from asymmetric coordinations to helical chains and framework packing. Furthermore, disassembling D(L)-Cu-crystals yields corresponding single-unit chiral metal-organic helices [D(L)-Cu-SMOHs], fully exposed active sites and well-preserved helical architectures. Notably, D(L)-Cu-SMOHs inhibit amyloid fibrillization effectively with pronounced chirality discrimination, driven by entropy-favored hydrophobic interaction. Molecular docking reveals that D-Cu-SMOH exhibits enhanced binding to critical amyloidogenic regions relative to the L-enantiomer. This work establishes a dynamic and reversible assembly-disassembly approach applicable for constructions of chiral nanomaterials. Moreover, it provides insights into understanding enantioselective amyloid inhibition, extending applications in asymmetric catalysis, enantioselective separation and chiroptical devices. Enantioselective synthesis ; Amyloid (mycology) ; Chemistry ; Hydrogen ; Hydrogen bond ; Group 2 organometallic chemistry ; Combinatorial chemistry ; Materials science ; Crystallography ; Stereochemistry ; Biochemistry ; Organic chemistry ; Molecule ; Catalysis ; Inorganic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced NMR Techniques and Applications ; Molecular Sensors and Ion Detection
Authors: Farouq Mohammad A. Alam
Source: Crystals (article, 2025-02-16)
Field: Materials Science — Materials Chemistry

On Modeling X-Ray Diffraction Intensity Using Heavy-Tailed Probability Distributions: A Comparative Study Crystallography, a cornerstone of materials science, provides critical insights into material structures through techniques such as X-ray diffraction (XRD). Among the metrics derived from XRD, intensity serves as a key parameter, reflecting the electron density distribution and offering information about atomic arrangements and sample quality. Due to its inherent variability and susceptibility to extreme values, intensity is best modeled using heavy-tailed, location-scale probability distributions. This paper investigates the model parameter estimation problem for three such distributions—log-Cauchy, half-Cauchy, and Cauchy Birnbaum–Saunders—using several methods, including maximum likelihood and the maximum product of spacings estimation methods. Monte Carlo simulations are conducted to assess the performance of these methods across various scenarios. Additionally, two real XRD intensity datasets are analyzed to compare the applicability and effectiveness of the proposed models. The results demonstrate the potential of heavy-tailed distributions for modeling XRD intensity data, providing a robust framework for future research and practical applications in material characterization. Intensity (physics) ; Diffraction ; Mathematics ; Statistical physics ; Statistics ; Physics ; Optics X-ray Diffraction in Crystallography ; Crystallography and Radiation Phenomena ; Radiation Shielding Materials Analysis
Authors: Xinrui Chen | Xuhong Su | Xuewen Wang | X. Steven Chen | Syed Awais Ahmad | Lin Xu | Weibin Zhang
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

First-principles investigations of electronic property modulation in the FeCl <sub>3</sub> /MoSi <sub>2</sub> N <sub>4</sub> heterojunction by strain, interlayer distance and vertical electric field variation This study investigated the changes in the electronic properties of the FeCl<sub>3</sub>/MoSi<sub>2</sub>N<sub>4</sub> heterostructure by modulating interlayer distance, in-plane strain, and external electric field. The results indicated that the FeCl<sub>3</sub>/MoSi<sub>2</sub>N<sub>4</sub> van der Waals heterostructure (vdWH) is an indirect band gap semiconductor with a band gap of 1.21/2.21 eV, as determined by a PBE/HSE06 calculations, and forms a type-I heterojunction. The equilibrium interlayer distance (Δ<i>D</i>) is 3.35 Å and altering it results in a decrease in the band gap. Subsequently, a biaxial strain (<i>ε</i>) was applied to the heterostructure. With compressive strain, the band gap shows a linear decrease. When <i>ε</i> = -4%, the material changes from semiconductor to metallic state. Under tensile strains ranging from 1 to 3%, the band gap sharply decreases from 0.89 to 0.22 eV. Under a vertical external electric field in the -0.7 to 0.8 V Å<sup>-1</sup> range, the band gap stabilizes at around 0.9 eV. Notably, at -0.8 V Å<sup>-1</sup>, the band gap reaches zero. Heterojunction ; Electric field ; Strain (injury) ; Materials science ; Modulation (music) ; Field (mathematics) ; Variation (astronomy) ; Property (philosophy) ; Condensed matter physics ; Engineering physics ; Optoelectronics ; Physics ; Mathematics ; Quantum mechanics ; Pure mathematics MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; 2D Materials and Applications
Authors: Murtala Namakka | Md. Rezaur Rahman | Muhammad Khusairy Bin Bakri | Bavya Devi Karuppasamy | M. Shahabuddin Ahmmad | Anthonette Anak James | Ismail M.M. Rahman
Source: Advanced Composites and Hybrid Materials (article, 2025-10-01)
Field: Materials Science — Polymers and Plastics

Advancements in acoustic properties of natural waste biocomposites: current trends, applications, and future perspectives Abstract The global shift toward Sustainable Materials has necessitated the exploration of natural waste biocomposites as eco-friendly solutions to address the contemporary environmental and industrial noise challenges. This review paper explores recent developments in the use of natural waste biocomposites, focusing on their acoustic properties and potential applications in real-world scenarios. The integration of these Sustainable Materials into biocomposites is analyzed, with a particular focus on their performance in noise reduction, sound absorption, and overall environmental impact. Challenges and opportunities in scaling these Materials for industrial applications are also discussed. Hybrid composites and nano-reinforcement improve acoustic performance, achieving sound absorption coefficients of 0.6–0.8 at mid-to-high frequencies via optimized porosity and fiber-matrix synergy. However, barriers including scalability, durability under environmental stressors like moisture, biodegradation, and economic feasibility limit their industrial adoption. Emerging trends, such as smart biocomposites and hybridization with recycled or nanoscale materials, showed transformative potential. Sustainability ; Natural (archaeology) ; Noise control ; Natural materials ; Circular economy ; Durability ; Noise (video) ; Sound (geography) Natural Fiber Reinforced Composites ; Advanced Cellulose Research Studies ; Hygrothermal properties of building materials
Authors: Tzu‐Yi Yu | Tsu‐Yu Chou | Viktor Naenen | Bokai Zhang | Hasan Emre Baysal | Bora Bulut | Martin Rosenthal | Francisco Molina‐Lopez
Source: Advanced Science (article, 2025-12-05)
Field: Materials Science — Polymers and Plastics

Unleashing the Potential of Raman Spectroscopy to Estimate PEDOT:PSS Doping Level and Crystalline Morphology PSS is arguably the most popular conjugated polymer. However, its complex blend nature and low crystallinity make its characterization challenging. Raman spectroscopy is a fast and accessible technique for studying PEDOT:PSS. However, PEDOT:PSS Raman signals are convoluted, and their current interpretation, focused on the C<sub>α</sub>═C<sub>β</sub> peak (≈1435 cm<sup>-1</sup>), cannot distinguish between doping and morphology information. The interpretation of PEDOT:PSS Raman spectra is advanced by expanding the research to other vibrational peaks. By comparing the Raman spectra of different PEDOT:PSS samples with GIWAX and XPS data, two equations are proposed to estimate the PEDOT π-π intermolecular spacing and doping levels from Raman data. The estimated PEDOT doping levels, which are confirmed with the corresponding equilibrium equation, allowed to calculate the PEDOT:PSS films' carrier mobility. Notably, the calculated mobilities agree with the transport coefficient fitted from the Kang-Snyder model. The high spatial resolution of Raman is exploited to realize a morphology and doping level 2D mapping on blank films that are locally treated by inkjet printing with 100 µm resolution. This study re-establishes the interpretation of PEDOT:PSS Raman spectra, demonstrates its potential for quantitative analysis of crystalline parameters, doping, and mobility, and opens the door to the local probing of those properties. Raman spectroscopy ; Crystallinity ; Doping ; Analytical Chemistry (journal) ; PEDOT:PSS ; Characterization (materials science) Conducting polymers and applications ; Polymer Nanocomposite Synthesis and Irradiation ; Organic Electronics and Photovoltaics
Authors: Yaoyao Chen | Zhen Wang | Xueli Mei | Qunying Wang | Hongtao Xie | Yizhao Li
Source: Energy Materials (article, 2025-09-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nitrogen and oxygen-codoped dense porous carbon enhancing ion adsorption for high-volumetric performance supercapacitors The increasing prevalence of portable electronics and Internet of Things devices has led to a rising demand for energy storage devices that can charge and discharge quickly. Supercapacitors, known for their high power density and long working life, are considered as promising candidates. Nevertheless, the comparatively low energy density continues to pose a substantial challenge. Activated carbon, despite its widespread use as the electrode material, still suffers from unsatisfactory specific volumetric capacitance. Here, we propose a novel co-chemical welding strategy using coal liquefaction residue-derived carbon dots and melamine as precursors, developing a nitrogen/oxygen-codoped dense porous carbon with carbon dot-embedded amorphous carbon structure via electrostatic assembly and mechanical compaction. The optimized material achieves a high compaction density of 1.19 g cm-3, providing continuous conductive pathways and additional active sites due to nitrogen/oxygen (N/O) co-doping. Our experimental results demonstrate remarkable improvements in both volumetric and gravimetric specific capacitances, reaching 373.6 F cm-3 and 314 F g-1 at a current density of 1 A g-1, respectively. Density functional theory results also confirm that N/O co-doping enhances ion adsorption capacity. This study may provide a new approach for developing high-volumetric capacitance supercapacitor electrode materials, thereby advancing the field of energy storage technologies. Supercapacitor ; Carbon fibers ; Energy storage ; Capacitance ; Amorphous carbon ; Electrode ; Power density ; Porosity Supercapacitor Materials and Fabrication ; Graphene research and applications ; Advancements in Battery Materials
Authors: Vivianaluxa Gervasio | Sarah A. Saslow | Jesse Lang | Björn Westman | Derek Cutforth | Suzanne McMurtry Baird | Sulaiman E. Sannoh | Renee L. Russell | Jarrod V. Crum | Albert A. Kruger | John D. Vienna
Source: International Journal of Applied Glass Science (article, 2025-05-15)
Field: Materials Science — Ceramics and Composites

Impacts of Cr(III) and Cr(VI) concentrations on key high‐level waste glass properties Abstract This study investigates the effects of chromium concentration and redox on simulated high‐level waste (HLW) borosilicate glass properties for high‐chromium Hanford wastes. Thirty glasses with target 1 ≤ Cr 2 O 3 ≤ 2.5 wt% were fabricated and analyzed. The Cr redox ratios were measured using K‐edge X‐ray absorption near edge structure along with properties of interest to vitrification of Hanford HLW: crystal formation after centerline canister cooling, crystallinity as a function of temperature, viscosity, electrical conductivity, toxic characteristic leaching procedure and product consistency test (PCT) responses, and SO 3 solubility. Only Cr(III) and Cr(VI) were identified in the test glasses, and their ratio was found to be largely correlated to optical basicity. Cr redox appeared to have a significant impact on most of the properties, except for PCT. Most properties were affected differently by Cr(III) than by Cr(VI). These effects were quantified and rationalized based on the previously studied bonding nature of the two primary oxidation states. Materials science ; Key (lock) ; High-level waste ; Chromium ; Metallurgy ; Engineering physics ; Chemical engineering ; Waste management ; Radioactive waste ; Engineering ; Computer science Glass properties and applications ; Recycling and utilization of industrial and municipal waste in materials production ; Pigment Synthesis and Properties
Authors: Muhammad Taqi-uddeen Safian | Pandian Bothi Raja | Nur Ezzah Abdul Kahar | Mohamad Nasir Mohamad Ibrahim
Source: Carbon letters (article, 2025-06-24)
Field: Materials Science — Biomaterials

Mechanical exfoliation of coconut husk into bio-based graphene for sustainable drilling mud: a Taguchi–GRA Study Abstract This study investigates the sustainable synthesis of biobased graphene (BG) derived from coconut husk waste and its application in eco-friendly water-based drilling muds (WBM). The BG was prepared through thermal exfoliation of lignin and utilized as a fluid loss additive, while benzimidazole (BI) was incorporated to serve as a corrosion inhibitor. To optimize performance, the Taguchi method was combined with Grey Relational Analysis (GRA), targeting three key parameters: viscosity, fluid loss, and corrosion resistance. Structural characterization revealed that BG synthesized at 1000 °C exhibited improved graphitic ordering, with an average flake diameter of around 20 nm and an interlayer spacing (d-spacing) of 3.49 Å. In terms of performance, incorporating 0.5 wt% BG reduced fluid loss by 50%, while 5 wt% BI delivered an impressive corrosion inhibition efficiency of 96.9%. The optimal mud formulation was achieved using 0.5 wt% BG, 5 wt% BI, 60 min of mixing time, and 8 wt% bentonite. Altogether, this work highlights a sustainable pathway for drilling fluid formulation by valorizing agricultural waste and minimizing additive loadings—without compromising on performance or environmental compatibility. Materials science ; Taguchi methods ; Husk ; Exfoliation joint ; Graphene ; Drilling ; Coconut oil ; Composite material ; Pulp and paper industry ; Metallurgy ; Nanotechnology ; Engineering ; Food science ; Botany ; Biology Advanced Cellulose Research Studies
Authors: Zhuo Lu | Luwei Liu | Zhou Chen | Changxian Wang | Xiaolei Zhu | Xiaofeng Lu | Hui Yuan | Hao Huang
Source: Polymers (review, 2025-09-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Progress in Electromagnetic Wave Absorption of Multifunctional Structured Metamaterials This review summarizes recent advances in multifunctional metamaterials (MF-MMs) for electromagnetic (EM) wave absorption. MF-MMs overcome the key limitations of conventional absorbers-such as narrow bandwidth, limited functionality, and poor environmental adaptability-offering enhanced protection against EM security threats in radar, aerospace, and defense applications. This review focuses on an integrated structure-material-function co-design strategy, highlighting advances in three-dimensional (3D) lattice architectures, composite laminates, conformal geometries, bio-inspired topologies, and metasurfaces. When synergized with multicomponent composites, these structural innovations enable the co-regulation of impedance matching and EM loss mechanisms (dielectric, magnetic, and resistive dissipation), thereby achieving broadband absorption and enhanced multifunctionality. Key findings demonstrate that 3D lattice structures enhance mechanical load-bearing capacity by up to 935% while enabling low-frequency broadband absorption. Composite laminates achieve breakthroughs in ultra-broadband coverage (1.26-40 GHz), subwavelength thickness (<5 mm), and high flexural strength (>23 MPa). Bio-inspired topologies provide wide-incident-angle absorption with bandwidths up to 31.64 GHz. Metasurfaces facilitate multiphysics functional integration. Despite the significant potential of MF-MMs in resolving broadband stealth and multifunctional synergy challenges via EM wave absorption, their practical application is constrained by several limitations: limited dynamic tunability, incomplete multiphysics coupling mechanisms, insufficient adaptability to extreme environments, and difficulties in scalable manufacturing and reliability assurance. Future research should prioritize intelligent dynamic response, deeper integration of multiphysics functionalities, and performance optimization under extreme conditions. Multiphysics ; Metamaterial ; Broadband ; Resistive touchscreen ; Topology optimization ; Bandwidth (computing) ; Microscale chemistry ; Scalability Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Electromagnetic wave absorption materials
Authors: Rabia Amen | Islam Elsayed | Yunsang Kim | Gregory T. Schueneman | Emad M. El‐Giar | El Barbary Hassan
Source: Gels (article, 2025-05-15)
Field: Chemistry — Inorganic Chemistry

A Novel Green In Situ Amine-Functionalized Aerogel UiO-66-NH2/TOCNF for the Removal of Azo Anionic Dyes UiO-66-NH<sub>2</sub> is a metal-organic framework (MOF) with open metal sites, making it a promising candidate for adsorption and catalysis. However, the powdery texture of MOFs and the use of toxic solvents during synthesis limit their application. A novel solution to this issue is to create a layered porous composite by encasing the MOF within a flexible and structurally robust aerogel substrate using safe, eco-friendly, and green solvents such as ethanol. The fibrous MOF aerogels, characterized by a desirable macroscopic shape of cylindrical block and hierarchical porosity, were synthesized by two approaches: in situ growth of amine-functionalized UiO-66-NH<sub>2</sub> crystals on a TEMPO-oxidized cellulose nanofiber (TOCNF) and ex situ crosslinking of UiO-66-NH<sub>2</sub> crystals onto a TOCNF network to form UiO-66-NH<sub>2</sub>/TOCNF. The incorporation of MOF into the cellulose nanofibrils via the in situ method reduces their aggregation potential, alters the nucleation/growth balance to produce smaller MOF crystals, and enhances mechanical flexibility, as evidenced by SEM images. The three adsorbents, including UiO-66-NH<sub>2</sub>, ex situ UiO-66-NH<sub>2</sub>/TOCNF, and in situ UiO-66-NH<sub>2</sub>/TOCNF, were synthesized and used in this study. The effects of pH, time, temperature, and initial concentration were studied. A maximum adsorption capacity (Qmax) of 549.45 mg/g for Congo Red (CR) and 171.23 mg/g for Orange II (ORII) was observed at pH 6, using 10 mg of in situ UiO-66-NH<sub>2</sub>/TOCNF at 40 °C with a contact time of 75 min for CR and 2 h for ORII. The adsorption of both dyes primarily occurs through monolayer chemisorption on the in situ UiO-66-NH<sub>2</sub>/TOCNF. The main removal mechanisms were hydrogen bonding and surface complexation. The noteworthy adsorption capacity of in situ UiO-66-NH<sub>2</sub>/TOCNF coupled with environment-friendly fabrication techniques indicates its potential applications on a large scale in real wastewater systems. Aerogel ; Materials science ; Chemical engineering ; Adsorption ; Nanofiber ; Nucleation ; In situ ; Bacterial cellulose ; Porosity ; Metal-organic framework ; Cellulose ; Congo red ; Nanotechnology ; Organic chemistry ; Chemistry ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Advanced Cellulose Research Studies