jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shaikh Almoon Hussain | Md. Hanif Munshi | M. Kamruzzaman | Md Nasiruddin | Mohammad Rafiqur Rashid | Tarikul Islam
Source: Discover Nano (article, 2025-12-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent advances of MXene/chitosan nanocomposites for industrial applications MXene/chitosan (MX/CS) composites have recently garnered significant attention due to their unique properties. This synergistic integration has opened new opportunities for various industrial applications. This review provides a comprehensive analysis of recent advancements in the use of MX/CS composites across multiple sectors, including electromagnetic interference (EMI) shielding, electrochemical sensing, water treatment, fire-retardant materials, environmental remediation, and energy storage devices such as supercapacitors and batteries. Each application has its own requirements and standards for the chosen building materials. Fortunately, all the divergent requirements can be achieved in MXene (MX) and chitosan (CS) by relatively moderate treatment. The discussion highlights how the unique interactions between MX nanosheets and CS matrices enhance performance characteristics. Despite these advantages, several critical challenges remain, including long-term stability, material scalability, and cost-effective manufacturing processes. This review summarizes recent advancements by identifying key research gaps and aims to guide further innovation in the fields. The potential of MX/CS composites to contribute to sustainable and high-performance industrial solutions is undeniable, provided that existing challenges are met with innovative approaches. Supercapacitor ; Electrochemical energy storage ; Key (lock) ; Energy storage ; Nanocomposite ; Sustainability ; Societal impact of nanotechnology Electromagnetic wave absorption materials ; MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication
Authors: P. L. Liu | Weidong Cao | Yuyang Yao | Boya Zhang | Xingwen Li
Source: Plasma Physics and Technology (article, 2025-09-10)
Field: Materials Science — Materials Chemistry

Rapid prediction of insulating gas performance: Leveraging XTB calculations for high-throughput screening of SF₆ alternatives Addressing the environmental challenge posed by sulfur hexafluoride (SF6) due to its extremely high Global Warming Potential (GWP), the development of eco-friendly alternative gases is imperative. Efficient prediction of key gas properties is crucial for virtual screening and generative model optimization, but traditional quantum chemical calculations for molecular descriptors are time-consuming for high-throughput screening. This study proposes and validates a rapid modeling framework using XTB semi-empirical quantum chemical calculations to efficiently compute physicochemical parameters, which provide the basis for core gas properties such as dielectric strength, boiling point, and GWP. Testing confirms the XTB method offers both high speed and acceptable accuracy, which establishes a foundation for virtual screening, accelerating the discovery of environmentally benign insulating gases. Quantum chemical ; Sulfur hexafluoride ; Key (lock) ; Global-warming potential ; Quantum ; Dielectric ; Core (optical fiber) High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Non-Destructive Testing Techniques
Authors: Н. М. Иванова | Alexey S. Kashin | Valentine P. Ananikov
Source: Chemistry (article, 2025-10-01)
Field: Materials Science — Materials Chemistry

Lost Data in Electron Microscopy The goal of this study is to estimate the amount of lost data in electron microscopy and to analyze the extent to which experimentally acquired images are utilized in peer-reviewed scientific publications. Analysis of the number of images taken on electron microscopes at a core user facility and the number of images subsequently included in peer-reviewed scientific journals revealed low efficiency of data utilization. Up to around 90% of electron microscopy data generated during routine instrument operation can remain unused. Of the more than 150,000 electron microscopy images evaluated in this study, only approximately 3500 (just over 2%) were made available in publications. For the analyzed dataset, the amount of lost data in electron microscopy can be estimated as &gt;90% (in terms of data being recorded but not being published in peer-reviewed literature). On the one hand, these results highlight a shortcoming in the optimal use of microscopy images; on the other hand, they indicate the existence of a large pool of electron microscopy data that can facilitate research in data science and the development of AI-based projects. The considerations important to unlock the potential of lost data are discussed in the present article. Electron microscope ; Microscopy ; Low-energy electron microscopy ; Scanning confocal electron microscopy ; Transmission electron microscopy ; Conventional transmission electron microscope ; Microscope Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications
Authors: Naoki Tanaka | Masa-Aki Morikawa | Tsuyohiko Fujigaya
Source: Institutional Repositories DataBase (IRDB) (article, 2025-12-15)
Field: Materials Science — Materials Chemistry

Functional carbon materials: Effects and role of polymer-coating on carbon nanotubes Polymercoated carbon nanotubes (CNTs) provide defectfree interfacial control for sensors, thermoelectric, electrochemical and bio devices. We review roles of coated polymers for applications of polymer-coated CNTs for sensors, thermoelectric, batteries and biological applications. Carbon nanotube ; Carbon fibers ; Carbon nanofiber ; Carbon nanotube supported catalyst ; Nanoparticle Carbon Nanotubes in Composites ; Fullerene Chemistry and Applications ; Fiber-reinforced polymer composites
Authors: Debasmita Sardar
Source: PANCHAKOTesSAYS (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Trimetallic Nanoparticles: A Review of Current Developments and Applications Nanotechnology has driven the development of innovative products that are transforming how we address societal challenges in energy, environment and health. Current large-scale nanomaterial synthesis relies mainly on chemical and physical methods, which are environmentally harmful, energy-intensive and expensive. There is a critical need to design sustainable nanomaterials using renewable resources while minimizing societal impact. Integrating sustainability principles with nanotechnology facilitates the creation of advanced, eco-friendly nanomaterials. Trimetallic nanoparticles (TNPs) are among these vital materials, offering unique properties derived from the synergistic interactions of three distinct metals. This review highlights recent scenario of trimetallic nanoparticles and nanocomposite synthesis including chemical, physical and green synthesis methods and their applications. Sustainability ; Nanomaterials ; Renewable energy ; Current (fluid) ; Sustainable development ; Renewable resource Nanomaterials for catalytic reactions ; Environmental remediation with nanomaterials ; Nanoparticles: synthesis and applications
Authors: Niyati Arora | Jessica Arcudia | Chamila S. Bandara | Katarzyna H. Drewniak | Sumon Chakrabarty | Rebecca M. Johnson | Noora M. Al‐Kharji | G. Andrés Cisneros | Ronald A. Smaldone
Source: ChemRxiv (preprint, 2025-08-18)
Field: Materials Science — Materials Chemistry

Biomimetic Pore Engineering in Two-Dimensional Covalent Organic Frameworks Covalent organic frameworks (COFs) are permanently porous, molecularly engineered scaffolds that exemplify the intersection of design, chemistry, and function. They are composed of organic monomers stitched together by covalent bonds into highly ordered two- or three-dimensional architectures. The majority of the studies on two dimensional COFs have focused on eclipsed rather than antiparallel stacked structures. Drawing inspiration from non-covalent bonding motifs in biomolecules, we report the design and synthesis of robust two-dimensional (2D) COFs with amide side chains called aCOFamide-1 and -2, which mimic the hydrogen bonding motifs found in β-sheets. These linker-based sidechains adopt an antiparallel stacked configuration to create binding sites that display excellent iodine adsorption capability (5.9 g/g and 6.7 g/g for I2 in aCOFamide-1 and -2, respectively). The antiparallel stacked layers of aCOFamides form three-dimensional, multi-N, nanotraps, which can also bind and adsorb anions such as iodide (I-) in aqueous environments, a major challenge in molecular recognition. Computational electrostatic maps reveal localized regions of positive electrostatic potential near the amide functional groups in the aCOFamide, which enhances the iodide uptake up to 1.3 g/g and 1.7 g/g in aCOFamide-1 and -2, respectively. We also show that the crystalline nature of COFs plays a major role in adsorption capability, when compared to an porous organic polymer (POP) composed of monomers containing the same amide sidechains but is polymerized under kinetic control which produces an amorphous network with lower adsorption performance. These results highlight the potential of biomimetic design strategies in engineering COFs with exceptional host-guest performance and reusability. Covalent bond ; Materials science ; Nanotechnology ; Chemical engineering ; Polymer science ; Chemistry ; Engineering ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Head and Neck Surgical Oncology
Authors: Fatemeh Rostamian | Azizollah Shafiekhani
Source: Scientific Reports (article, 2025-11-04)
Field: Materials Science — Materials Chemistry

Synthesis and structural characterization of MAX phase thin films by radio frequency sputtering and annealing The family of MAX phase compounds has emerged as promising engineering materials with potential applications in various fields, including supercapacitors. Radio frequency sputtering, a low-temperature thin-film deposition process, allows for the precise deposition of Ti-Al-C multilayers. This study investigates the key steps in the formation of Ti<sub>3</sub>AlC<sub>2</sub> thin films on a copper substrate by converting Ti-Al-C multilayers as a function of annealing conditions. X-ray diffraction, scanning electron microscopy analysis, UV-visible spectroscopy, and FTIR spectroscopy provide structural insights. These findings provide significant insights into the development of binder-free and environmentally friendly anodes with copper current collectors. The versatility and performance of our approach make it a promising candidate for the growing demand in the supercapacitor and battery industries. Thin film ; Annealing (glass) ; Copper ; Sputtering ; Anode ; Scanning electron microscope ; Radio frequency ; Sputter deposition MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Aluminum Alloys Composites Properties
Authors: Tao Ning (166806) | Penglong Cao (9165548) | Jun Yang (2084) | Tianrun Xu (11147067) | Di Yu (254015) | Ting Li (117885) | Ting Wang (16292) | Chunxiu Hu (186733) | Xinyu Liu (34266) | Xianzhe Shi (1876138) | Guowang Xu (135666)
Source: Figshare (article, 2025-05-21)
Field: Chemistry — Spectroscopy

ConstructingBuilt-In Electric Field in Hierarchical-FlowerHeterostructure for High-Performance Serum Metabolic Assay Laser desorption ionization mass spectrometry (LDI-MS) is a critical platform for high-throughput nontargeted metabolomics analysis in clinical diagnosis. However, traditional organic matrices inherently suffer from background interference in the low-mass range and exhibit low sensitivity for small molecule detections. Heterostructure has been regarded as an effective structure for high charge carrier mobility and tunable band gaps, which can enhance ion transfer efficiency and photothermal conversion during the LDI-MS process. In this work, Fe<sub>3</sub>O<sub>4</sub>/MoS<sub>2</sub> nanoparticles with hierarchical-flower heterostructure were facilely synthesized as a novel matrix of LDI-MS to enhance the detection of serum metabolic profilings (SMPs), which was further applied for the early diagnosis of lung cancer. The heterostructure of Fe<sub>3</sub>O<sub>4</sub>/MoS<sub>2</sub> can construct a built-in electric field to inhibit electron–hole recombination. Additionally, its abundant defect structures synergistically accelerate interfacial charge transfer, thereby promoting desorption and ionization processes. As a result, the newly developed Fe<sub>3</sub>O<sub>4</sub>/MoS<sub>2</sub> nanomatrix demonstrated exceptional performance in LDI-MS, significantly surpassing the conventional matrices by at least 1 order of magnitude. Subsequently, information-rich SMPs were successfully obtained from merely 1 μL of serum. More than 90% of the metabolic features exhibited RSDs below 30% in quality control samples, highlighting the high reproducibility of our method for clinical applications. Furthermore, hundreds of lung cancer patients and healthy controls can be clearly distinguished based on their SMPs by using appropriate machine learning models. Finally, two key metabolites associated with lung cancer were identified as potential biomarkers, which showed promising diagnostic capability with an AUC value of 0.824 in the validation set. Taken together, Fe<sub>3</sub>O<sub>4</sub>/MoS<sub>2</sub> nanoparticles emerge as a promising nanomatrix with superior LDI efficiency and the developed LDI-MS platform proves to be a powerful tool for serum metabolic profiling, offering significant potential for lung cancer diagnosis. Heterojunction ; Electric field ; Nanoparticle ; Reproducibility ; Desorption ; Photothermal therapy ; Metabolomics ; Charge carrier Mass Spectrometry Techniques and Applications ; Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics
Authors: Park, Junkil | Choi, Junyoung | Jung, Yousung
Source: ArXiv.org (article, 2025-11-18)
Field: Materials Science — Materials Chemistry

Integrating electronic structure into generative modeling of inorganic materials Recent advances in generative models have introduced a new paradigm for the inverse design of inorganic materials, enabling the discovery of new crystalline structures with desired properties. However, existing generative models focus solely on structural aspects of materials during generation, while overlooking the underlying electronic behavior that fundamentally governs materials' stability and functionality. In this work, we present ChargeDIFF, the first generative model for inorganic materials that explicitly incorporates electronic structure into the generation process. Specifically, ChargeDIFF leverages charge density, a direct spatial representation of a material's electronic structure, as an additional modality for generation. ChargeDIFF demonstrates exceptional performance in both unconditional and conditional generation tasks compared to baseline models, with ablation studies revealing that this improvement is directly due to its ability to capture the material's electronic structure during generation. Moreover, the ability to control charge density during generation allows ChargeDIFF to introduce a novel inverse design method based on three-dimensional charge density, illustrating the potential to generate lithium-ion battery cathode materials with desired ion migration pathways, as validated by physics-based simulations. By highlighting the importance of accounting for electronic characteristics during material generation, ChargeDIFF offers new possibilities in the generative design of stable and functional materials. Generative grammar ; Representation (politics) ; Generative model ; Stability (learning theory) ; Electronic structure ; Generative Design ; Electronics Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; Quasicrystal Structures and Properties
Authors: Sanjay Kushal Biswas | Pratic Sarkar Sourov | Bishwajit Kar
Source:  (article, 2025-12-20)
Field: Materials Science — Materials Chemistry

Atomistic Simulation of Mechanical Properties and Fracture Mechanisms in NbSe₂ for Flexible Manufacturing, and Sustainable Engineering Applications Two-dimensional (2D) materials such as niobium diselenide (NbSe₂) are rapidly emerging as promising candidates for next-generation manufacturing due to their exceptional mechanical flexibility, high electrical conductivity, and strong thermal stability. In this study, molecular dynamics (MD) simulations are performed to investigate the tensile properties of monolayer NbSe₂ along the armchair and zigzag orientations within a temperature range 100600 K. The results reveal clear mechanical anisotropy: the zigzag direction consistently shows a higher fracture strain, while Youngs modulus and ultimate tensile strength (UTS) exhibit marginal orientation dependence. Increasing temperature leads to noticeable thermal softening, reducing stiffness, UTS, and fracture strain, which are critical for high-temperature device reliability. Beyond fundamental characterization, the findings facilitate directly into real manufacturing, assembly, and industrial design contexts. The high flexibility and direction-dependent strength of NbSe₂ make it an attractive material for aerospace micro-sensors, vibration-tolerant electronics, soft robotic actuators, flexible wearable sensors, and roll-to-roll printed electronics. The simulation insights support process optimization, allowing engineers to predetermine safe strain-temperature relationship during fabrication steps for this material, and they also show how atomistic simulation of NbSe₂ can guide material selection, improve production efficiency, and promote sustainable engineering progress. Fracture (geology) ; Work (physics) ; Deformation (meteorology) ; Finite element method ; Multiscale modeling 2D Materials and Applications ; Boron and Carbon Nanomaterials Research ; Intermetallics and Advanced Alloy Properties
Authors: Mengning Ding | Luhan Dai | Pan Ran | Fangyuan Wang | Aoqian Qiu | Tianshu Liu | Jun Li | C. L. Luo | Yuhao Zhai | Jin Xie
Source: Research Square (preprint, 2025-07-10)
Field: Chemistry — Electrochemistry

Benchmarking Electro-organic Reaction Performance via Multidimensional Bayesian Optimization with Cross-phase Categorical-continuous Variable Sets Categorical variable ; Benchmarking ; Bayesian probability ; Continuous variable ; Phase (matter) ; Variable (mathematics) ; Bayesian optimization ; Computer science ; Artificial intelligence ; Chemistry ; Statistics ; Mathematics ; Machine learning ; Business ; Organic chemistry Electrochemical Analysis and Applications
Authors: Ruiliang Wang | Chengwei Wu | Chenyu Gao | Yuan Hu | Qianpeng Dong | Xinyue Zhao | Yan He | Dianming Chu | Wenjuan Bai
Source: Carbon letters (article, 2025-09-22)
Field: Materials Science — Materials Chemistry

"Matter–energy synergy" regulates the growth of CNTs Bottleneck ; Carbon nanotube ; Limiting ; Nucleation ; Yield (engineering) ; Dual (grammatical number) ; Key (lock) Carbon Nanotubes in Composites ; Nanotechnology research and applications ; Graphene research and applications
Authors: Ingo Dierking
Source:  (article, 2025-12-15)
Field: Materials Science — Biomaterials

Abstracts of the 4th International Online Conference on Materials BiFeO 3 (BFO) is a widely studied room-temperature multiferroic; however, phase instability, leakage, and weak ferromagnetism have motivated the adoption of strategies such as doping and entropy engineering to enhance its performance.Building on our earlier report of the high-entropy oxide Bi 0.5 La 0.1 In 0.1 Y 0.1 Nd 0.1 Gd 0.1 FeO 3 , which exhibited roomtemperature ferromagnetism and excellent dielectric performance, we now investigate configurational entropy effects on the A site via multi-principal rare earth (RE) substitution to stabilize the perovskite phase and improve functional response.Bi 0.9 (RE) 0.1 FeO 3 (RE = La, Nd, Gd, Eu, Y; 2% each) was prepared by a conventional solid-state route and pre-calcined at 600 C, followed by sintering at 950 and 1000 C. Phase purity and microstructure were examined by X-ray diffraction (XRD) and scanning electron microscopy (SEM).Room-temperature magnetic behavior was evaluated using vibrating sample magnetometry (VSM), and dielectric response ( , tan ), together with AC conductivity (), was measured at 1 kHz.XRD spectra confirmed perovskite formation at both temperatures, with sharper peaks at 1000 C indicating higher crystallinity and minor secondary peaks, while SEM showed denser and more uniform grains.Magnetic measurements revealed weak ferromagnetism with coercivity in the range of 80-120 Oe, consistent with partial disruption of the spin cycloid.Dielectric response was also increased from ~960 (950 C) to ~1500 at 1000 C, while tan decreased from 0.77 to 0.69 at 1 kHz.Moreover, a slight rise in AC conductivity at 1000 C (from 4.05 10 -5 to 5.08 10 -5 S cm -1 ) was attributed to oxygen vacancy formation driven by Bi volatility, Fe 2+ /Fe 3+ hopping, and reduced grain boundary resistance due to more continuous grain networks.These results indicate that configurational entropy, together with careful control of thermal processing, can be used to stabilize BiFeO 3 and improve its multifunctional properties. Electrospinning ; Polylactic acid ; Nanofiber ; Polyvinyl alcohol ; Fourier transform infrared spectroscopy ; Dielectric spectroscopy ; Swelling ; Thermal stability ; Surface modification Electrospun Nanofibers in Biomedical Applications ; Polymer Surface Interaction Studies ; Tissue Engineering and Regenerative Medicine
Source: Malaysian Journal of Chemistry (article, 2025-08-21)
Field: Chemistry — Organic Chemistry

Removal of Levofloxacin Antibiotic in Water by Photocatalysis using TiO2-Based Materials This study investigated TiO2-based photocatalysts for degrading levofloxacin (LEVO), addressing the environmental and health risks posed by antibiotic residues in water.Various TiO2-based materials were examined: commercial TiO2 (P25, Degussa, Germany), TiO2/ZnO (hydrothermal synthesis), as well as Pd-, Pt-, and Ag-doped TiO2 (sol-gel synthesis).Optimal conditions included pH 4, a 1:20 LEVO-to-photocatalyst ratio, and 150 minutes.P25 achieved the highest efficiency (85 %) within 180 minutes, outperforming synthesized catalysts at shorter durations.Sol-gel-derived catalysts demonstrated better performance for extended reaction times, achieving 69.36 % efficiency after 150 minutes, while TiO2/ZnO reached 14.03 %.Treatment efficiency decreased at higher pH levels, dropping to 2.81 % at pH 9. The Langmuir-Hinshelwood model (R 2 = 0.9862) described the reaction mechanism effectively .This study highlights TiO2-based photocatalysis as a viable solution for antibiotic removal, with P25 identified as the most effective catalyst for shorter reactions while sol-gel catalysts excelled at longer durations. Levofloxacin ; Photocatalysis ; Antibiotics ; Microbiology ; Chemistry ; Biology Nanomaterials for catalytic reactions