jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Paul G. Andersen | Alicia S. Kriete | Sara E. Campbel | Gregory A. Campbell | Mark D. Wetzel
Source: Journal of Applied Polymer Science (article, 2025-05-15)
Field: Materials Science — Polymers and Plastics

Compounding Fiber Reinforced Polymers: Process Development, Implementation, and Observations While Investigating the Impact of Surface Treatment and Screw Design on Fiber Unbundling, Breakage, and Distribution ABSTRACT This article examines how screw design and fiber type, diameter, and compatibility impact specific mechanical energy (SME) development in co‐rotating twin‐screw extruder compounding of glass and carbon‐fiber reinforced nylon and HDPE. A data driven experimental approach to correlate process parameters and fundamental physics was developed, then run on the twin‐screw extruder at industrial compounding conditions. Operating parameter comparisons include two twin‐screw extruder screw configurations, specifically, one based on ZME (Zahnmischelement) tooth‐based geometry and the other on kneading blocks (KB). Additional parameter comparisons are two base polymers (polar, non‐polar), multiple high aspect ratio glass‐fiber grades and carbon‐fiber, as well as rpm, rate, and percent fiber. SME comparisons between ZME and KB based mixing sections, and among the various fiber types, diameters, and compatibilization agents are discussed and analyzed in detail. For example, processing 30% 10‐μm nylon sized glass‐filled nylon consumed almost 10% more downstream mixing SME than processing 13‐μm nylon sized fiber. The wide range of compounded formulations produced by these runs will be used to verify a preliminary first principles fiber unbundling model based on Hamaker analysis. As this is a process study, analysis of fiber dispersion, attrition, as well as model verification review will be presented in subsequent publications. Compounding ; Breakage ; Materials science ; Fiber ; Composite material ; Polymer Natural Fiber Reinforced Composites ; Fiber-reinforced polymer composites ; Mechanical Behavior of Composites
Authors: Zhenhao Xia | Peipei Xu | Baijie Cheng | Xiaoyong Tian | Hongyao Xu | Shanyi Guang
Source: Separation and Purification Technology (article, 2025-05-10)
Field: Materials Science — Materials Chemistry

Design of H-MoS2/T-MoS2/Cu3Mo2O9 intelligent antibacterial nano-platform with Z-scheme heterojunction structure Scheme (mathematics) ; Nano- ; Heterojunction ; Materials science ; Nanotechnology ; Chemical engineering ; Chemistry ; Optoelectronics ; Engineering ; Mathematics ; Mathematical analysis Advanced Nanomaterials in Catalysis ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Eunkyoung Kim | Chen‐Yu Chen | Fauziah Rahma Zakaria | Dana Motabar | Mijeong Kang | Deanna L. Kelly | Alessandra Napolitano | William E. Bentley | Gregory F. Payne
Source: Advanced Science (article, 2025-08-22)
Field: Chemistry — Electrochemistry

Electrochemistry as a Tool for Redox‐Based Bio‐Information Processing Redox, a native modality in biology involving the flow of electrons, energy, and information, is used for energy-harvesting, biosynthesis, immune-defense, and signaling. Because electrons (in contrast to protons) are not soluble in the medium, electron-flow through the redox modality occurs through redox reactions that are sometimes organized into pathways and networks (e.g., redox interactomes). Redox is also accessible to electrochemistry, which enables electrodes to receive and transmit electrons to exchange energy and information with biology. In this Perspective, efforts to develop electrochemistry as a tool for redox-based bio-information processing: to interconvert redox-based molecular attributes into interpretable electronic signals, are described. Using a series of Case Studies, how the information-content of the measurements can be enriched using: diffusible mediators; tuned electrical input sequences; and cross-modal measurements (e.g., electrical plus spectral), is shown. Also, theory-guided feature engineering approaches to compress the information in the electronic signals into quantitative metrics (i.e., features) that can serve as correlating variables for pattern recognition by data-driven analysis are described. Finally, how redox provides a modality for electrogenetic actuation is illustrated. It is suggested that electrochemistry's capabilities to provide real-time, low-cost, and high-content data in an electronic format allow the feedback-control needed for autonomous learning and deployable sensing/actuation. Redox ; Electrochemistry ; Computer science ; Nanotechnology ; Chemistry ; Electrode ; Data science ; Materials science ; Inorganic chemistry Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Advanced Chemical Sensor Technologies
Authors: Yanlin Huang | Zhaohan Jiang | Wanru Zhao | X. Y. Niu | Yuan Yu | Hanyu Cai | Xiangyu Yu | Shen Gong
Source: Chemical Engineering Journal (article, 2025-10-11)
Field: Materials Science — Ceramics and Composites

Construction of a low-thermal-resistance carbides heterogeneous interface in Cu/carbon fiber/Mo composites for thermal management application Thermal conductivity ; Interfacial thermal resistance ; Composite number ; Carbide ; Thermal expansion ; Thermal diffusivity ; Layer (electronics) ; Thermal grease Advanced ceramic materials synthesis ; Aluminum Alloys Composites Properties ; Advanced materials and composites
Authors: Jisoo Kim | Youngjoo Chae
Source: PLoS ONE (article, 2025-11-05)
Field: Materials Science — Polymers and Plastics

Analysis of clothing pressure based on material of virtually-fitted swimsuits and wearer body type and movement using 3D fashion design software This study aimed to evaluate and compare the clothing pressure of adult women's full-body swimsuits based on body type, swimming posture, and fabric material. By using the CLO 3D virtual fitting system, we conducted both qualitative and quantitative analyses to assess pressure distribution across four major body regions during five swim-related movements. Five female body types-hourglass, apple, rectangle, triangle, and inverted triangle-and five movements-overhead arm raise, forward bend, T-pose, flutter kick, and cobra pose-were analyzed. The swimsuits used two fabric types-nylon 80% + spandex 20% blend fabric and polyester 80% + spandex 20% blend fabric; garment pressure was measured at the chest, back, waist, and abdomen. The findings showed that CLO 3D had limitations in precisely distinguishing the characteristics of nylon and polyester, specifically in terms of clothing pressure and overall comfort. Significant variations in clothing pressure across different body parts were observed depending on swimming movement and body type. According to body type, the highest pressure was on the abdomen for the apple shape and the chest for inverted triangle shape. Regarding movement, the highest pressure was on the abdomen during the forward bend and chest during the cobra pose, indicating possible discomfort in those areas. Moreover, while the CLO 3D system effectively analyzes garment pressure in relatively static conditions of the wearer, it has limitations in assessing underwater environments and wearers' dynamic states. This study recommends configuring the underwater environment, establishing a database of swimsuit fabric properties in a wet state, incorporating movements, and automatic correction of discrepancies between measured compressive force data and CLO 3D output. The findings provide a data-driven design direction to enhance wearability and functionality in swimsuit development, while presenting new possibilities for CLO 3D-based sportswear research without the need to use traditional human-wear trials. Clothing ; Movement (music) ; Underwater ; Software ; Pressure measurement ; SOCKS ; 3d printed ; Body type Textile materials and evaluations ; 3D Shape Modeling and Analysis ; Lower Extremity Biomechanics and Pathologies
Authors: Wenjing Bao | Chao Feng | Chongze Wang | Dandan Liu | Xing Fan | Peng Liang
Source: International Journal of Molecular Sciences (review, 2025-10-22)
Field: Materials Science — Materials Chemistry

Polyoxometalates in Electrochemical Energy Storage: Recent Advances and Perspectives Polyoxometalates (POMs) are nanoscale anionic clusters constructed from transition-metal oxide units with well-defined architectures and tunable electronic structures, offering abundant reversible redox sites and adjustable energy levels. Their diverse valence states and compositional flexibility of molecular architectures render them promising candidates for electrochemical energy storage. Rational molecular design and nano-structural engineering can significantly enhance the electrical conductivity, structural stability, and ion transport kinetics of POM-based materials, thus improving device performance. In solar cells, the tunable energy levels and light-harvesting capabilities contribute to enhanced photoconversion efficiency. In secondary batteries, the dense redox centers provide additional capacity. For supercapacitors, the rapid electron transfer supports high power density storage. This review systematically summarizes recent advances in POM-based functional nanomaterials, with an emphasis on material design strategies, energy storage mechanisms, performance optimization approaches, and structure-property relationships. Fundamental structures and properties of POMs are outlined, followed by synthesis and functionalization approaches. Key challenges such as dissolution, poor conductivity, and interfacial instability are discussed, together with progress in batteries and hybrid capacitors. Finally, future challenges and development directions are outlined to inspire further advancement in POM-based energy storage materials. Energy storage ; Flexibility (engineering) ; Electrochemical energy storage ; Rational design ; Electrochemistry ; Electron transfer ; Redox ; Oxide ; Surface modification Polyoxometalates: Synthesis and Applications ; Supercapacitor Materials and Fabrication ; Advanced battery technologies research
Authors: Qingxin Li | Xing Li | Qing Lv | Lijing Zhang | Jun Qin | Xiaolang Chen | Haibo Luo | Junfang Zhang
Source: Arabian Journal of Chemistry (article, 2025-07-18)
Field: Materials Science — Materials Chemistry

Enhanced Congo red adsorption on defective Mg/Al-layered double hydroxides synthesized with varied Al<sub>2</sub>O<sub>3</sub> crystal regulators Water pollution caused by dyes released during modern industrialization and urbanization is a serious problem. In this work, a defective Mg/Al-layered double hydroxide (MgAl-LDH) with a high removal efficiency for Congo red (CR) was fabricated by hydrothermal synthesis under closed conditions using different crystal forms of nano Al 2 O 3 as the crystal regulators and different proportions of MgO and Na 2 CO 3 . The results show that the MgAl-LDH synthesized with γ-Al 2 O 3 exhibited a CR adsorption capacity of 233 mg/g, significantly surpassing the 197 mg/g achieved by α-Al 2 O 3 -derived LDH. The structure and performance are quite different owing to the different processes of synthesizing MgAl-LDH by α-Al 2 O 3 and γ-Al 2 O 3 . Mg/Al-LDH formed by α-Al 2 O 3 slow dissolution and Mg 2+ precipitation has a high degree of order, whereas Mg/Al-LDH formed by γ-Al 2 O 3 fast forming AlOOH and Mg 2+ precipitation has a lower degree of order and oxygen defects. This difference in the degree of ordering and oxygen defects is a key factor for CR adsorption onto Mg/Al-LDH, and can be adjusted by changing the Al 2 O 3 crystal structure according to the defect-enhanced adsorption mechanism. Adsorption ; Hydroxide ; Layered double hydroxides ; Hydrothermal circulation ; Crystal (programming language) ; Congo red ; Precipitation ; Dissolution Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Bauxite Residue and Utilization
Authors: Fangning Ren | Pinyuan Li | Xu Chen | Lechen Dong | Fang Liu
Source: Journal of Chemical Theory and Computation (article, 2025-10-23)
Field: Materials Science — Materials Chemistry

Data-Driven Recommendation of Optimal Tuning Scheme for Range-Separated Hybrid Functionals in Solution-Phase UV/Vis Absorption Energy Prediction Time-dependent density functional theory (TDDFT) combined with range-separated hybrid (RSH) functionals and a tuned range-separation parameter γ offers a computationally economical approach for high-throughput excited-state property predictions. The γ-tuning procedure in the gas phase is well established. However, no agreement on the best γ-tuning procedure has been made when considering the solvent effect with implicit solvent models like the polarizable continuum model (PCM). To answer that question, this study created a diverse dataset with 937 molecules with experimental solution-phase UV/vis absorption spectra. Three γ-tuning methods, the gas-phase γ-tuning (GPγT), the partial vertical γ-tuning (PVγT), and the strict vertical γ-tuning (SVγT), were evaluated for the ωPBEh functional over the entire dataset. Additional benchmarks are done for the optimally tuned screened range-separated hybrid combined with the PCM approach (SRSH-PCM) and the solvation-mediated tuning procedure (sol-med-OT). Our findings revealed that the optimal γ-values obtained by the PVγT and the SVγT are significantly smaller than the GPγT. This trend holds consistently across all molecules in our dataset, and we explained the origin of this phenomenon. TDDFT calculations with PVγT- and SVγT-tuned γ-values and default global Fock exchange fraction achieve superior performance compared to those using GPγT-tuned or default γ and slightly outperform SRSH-PCM and sol-med-OT with similar or lesser computational cost. Furthermore, we found that the smaller γ-values from SVγT captured the expected 1/(ε<i>R</i>) asymptotic behavior in the solution phase, resulting in accurate prediction of solution-phase CT excitations, consistent with the screened asymptote behavior encoded in SRSH-PCM. These results show that SVγT is the best scheme for high-throughput UV/vis absorption spectrum calculations using the ωPBEh functional from a data-driven perspective. Asymptote ; Hybrid functional ; Polarizable continuum model ; Time-dependent density functional theory ; Density functional theory ; Scheme (mathematics) ; Absorption (acoustics) ; Phase (matter) Machine Learning in Materials Science ; Green IT and Sustainability ; Gas Sensing Nanomaterials and Sensors
Authors: Abubakar Lawal | M. Aliyu | Hashim Tukur | Aiman Yahaya | H. Abubakar
Source: Caliphate Journal of Science and Technology (review, 2025-05-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Palm kernel shell-derived nanoporous carbon materials: A review on preparation, modification and application Nanoporous carbon materials derived from the palm kernel shell is a type of carbon materials with improved properties attuned for the applications in plethora of sophisticated technology in the world today. They are generally prepared by methods involving carbonization and activation steps and can be tailored to possess targeted properties based on their intended use. Nanoporous carbon materials have been applied in the water treatment, adsorption of gases, solar cells, energy storage and medicine. This mini review gives a summary of preparations, characterizations and modifications of nanoporous carbon materials. The applications of nanoporous carbon materials in environmental remediation and water treatment, adsorption of gases, energy storage and batteries, and sensors were also elaborated. This review gives a basis for the importance of the materials in meeting global challenges in environment, clean water, medicine, and energy thus provides motivation for comprehensive studies into the synthesis of functional nanoporous carbon materials and its application. Palm kernel ; Nanoporous ; Shell (structure) ; Palm ; Carbon fibers ; Materials science ; Kernel (algebra) ; Surface modification ; Nanotechnology ; Chemical engineering ; Composite material ; Mathematics ; Environmental science ; Engineering ; Physics ; Agroforestry ; Combinatorics Supercapacitor Materials and Fabrication ; Adsorption and biosorption for pollutant removal ; Catalysis for Biomass Conversion
Authors: Jonathan Quinson
Source: ChemRxiv (preprint, 2025-04-15)
Field: Materials Science — Materials Chemistry

Unlocking the full potential of platinum group metals with simpler and more sustainable syntheses of nanomaterials Platinum group metals (PGMs) are key for various applications in electronics, optics, medicine, sensing, catalysis, energy conversion, water / air treatment and many more. Unfortunately, Pt, Pd, Ru, Rh, Ir and Os are limited resources. If efficient recycling is a key aspect of the life cycle of PGMs, another important aspect is the optimal actual use of the PGM resources. Optimal use can be achieved by designing nanomaterials down to the atomic scale to make the most of every single PGM atom. In this direction, a parameter often overlooked is the careful selection and development of the synthetic routes selected to obtain the desired PGM-based nanomaterials. Indeed, the way the nanomaterials are obtained can greatly influence their resulting properties and condition their use, activity, stability, and potentially even their recyclability. For PGMs to truly contribute to more sustainable technologies and processes, how PGM nanomaterials are obtained could benefit from more sustainable syntheses. An account of emerging simpler and potentially more sustainable syntheses of PGM nanomaterials, their various benefits and remaining challenges is proposed. Platinum group ; Nanomaterials ; Group (periodic table) ; Platinum ; Nanotechnology ; Main group element ; Materials science ; Chemistry ; Catalysis ; Organic chemistry ; Transition metal Catalytic Processes in Materials Science ; Advanced Materials Characterization Techniques ; Laser-Ablation Synthesis of Nanoparticles
Authors: Geethu Joseph | A. Gopinath | Veena Rose Mathew | Ajith James Jose | Alex Joseph | Santhosh Kumar Raghavan Pillai | E. Suja | Ginson P. Joseph
Source: Journal of Electrochemical Science and Engineering (article, 2025-11-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tunable electrochemical properties of polyaniline/CuO/BaTiO&lt;sub&gt;3&lt;/sub&gt; nanocomposites for supercapacitor application Revolutionizing energy storage demands innovative strategies that transcend the conven­ti­onal boundaries of electrode design. Here, we unveil a powerful approach that harnesses the synergistic interplay between dielectric and conductive nanophases to unlock unprecedented charge storage performance in polymeric supercapacitors. By individually synthesizing copper oxide (CuO) and barium titanate (BaTiO3) nanoparticles and strategically embedding them into a polyaniline (PANI) matrix, we engineered two finely tuned ternary nano­composites: PCB5 (10 wt.% CuO, 5 wt.% BaTiO3) and PCB10 (5 wt.% CuO, 10 wt.% BaTiO3). Advanced structural and spectroscopic analyses (X-ray diffraction, field emission scanning electron microscopy, energy-dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, Ramanspectroscopy) confirmed the successful integration of the nanophases, while dielectric studies revealed distinct variations in dielectric constant and interfacial polarization behaviour depending on nanoparticle ratios. Among the composites, PCB5 showed the most balanced electrochemical performance, with a specific capacitance of 271.67 F g-¹, outperforming pristine PANI and its BaTiO3-rich counterpart. Electrochemical impedance spectroscopy further confirmed the low series and charge-transfer resistances of the PCB5 composite sample, reflecting its efficient ion/electron transport pathways. Furthermore, BET analysis showed an increased surface area (31.37 m² g-¹) compared to pristine PANI (24.08 m² g-¹), providing additional electroactive interfaces for charge accumulation. These findings establish, for the first time, a dielectric-conductive co-engineering paradigm in PANI nanocomposites, where carefully optimized filler ratios act as a dual-function booster of both dielectric constant and electrochemical kinetics. This extraordinary synergy paves the way for transformative next-generation high-energy, high-power supercapacitors with tunable multifunctionality. Supercapacitor ; Dielectric ; Dielectric spectroscopy ; Nanocomposite ; Polyaniline ; Capacitance ; Nanoparticle ; X-ray photoelectron spectroscopy Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Dielectric properties of ceramics
Authors: DINGETEGNA GODANA BOYNITO | Abi M. Taddesse | Neelaiah Babu G.
Source: Journal of Material Sciences and Engineering Technology (article, 2025-06-30)
Field: Chemistry — Organic Chemistry

Highly Efficient Cerium Metal Organic Frameworks (Ce-Uio-66) and Its Inorganic Hybrids Nanocomposite as Novel Heterogenous Catalyst for Knoevenagel Condensation Reaction Heterogeneous catalysis is a prominent application of metal-organic frameworks (MOFs), which have garnered significant interest from researchers over the past two decades due to their unique hybrid organic/inorganic nature. This study aimed to synthesize Ce-UiO-66 and its inorganic hybrids (Cds/CeUiO-66/Ag3 PO4) and to assess their effectiveness as heterogeneous catalysts in the Knoevenagel condensation reaction. All materials were synthesized through hydrothermal methods and characterized using X-ray powder diffraction (XRD) and scanning electron microscopy (SEM). The organic components were analysed with 1H-NMR and 13C-NMR spectroscopy. The catalytic performance of Ce-UiO-66 and its inorganic hybrids was evaluated under optimized conditions for various aldehyde substrates and malononitrile in aqueous media, focusing on reaction time, catalytic activity, and yield. The results showed that the yield of the target product followed this trend: T1 &gt; Cds/Ce-UiO-66 &gt; Ce-UiO-66. The catalytic system was also tested with various aromatic aldehydes, achieving over 90% conversion at room temperature. Additionally, the catalyst maintained its catalytic efficiency after being reused more than three times. Overall, this research highlights the synthesis of Ce-MOF and its inorganic hybrids and their catalytic performance in the Knoevenagel condensation reaction. Knoevenagel condensation ; Cerium ; Nanocomposite ; Catalysis ; Metal-organic framework ; Materials science ; Metal ; Heterogeneous catalysis ; Inorganic chemistry ; Condensation ; Chemistry ; Chemical engineering ; Organic chemistry ; Nanotechnology ; Metallurgy ; Adsorption Multicomponent Synthesis of Heterocycles ; Chemical Synthesis and Reactions ; Metal-Organic Frameworks: Synthesis and Applications