jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tanpong Chaiwarit | Rangsan Panyathip | Sastra Yuantrakul | Kwanjit Duangsonk | Pattaraporn Panraksa | Pornchai Rachtanapun | Kittisak Jantanasakulwong | Pensak Jantrawut
Source: Polymers (article, 2025-08-30)
Field: Materials Science — Materials Chemistry

Synthesis and Fabrication of Dialdehyde Cellulose/PVA Films Incorporating Carbon Quantum Dots for Active Packaging Applications Active packaging supports sustainable development by extending food shelf life and reducing spoilage, contributing to global food security. In this study, cellulose dialdehyde was synthesized and blended with polyvinyl alcohol in varying ratios to produce composite films. The incorporation of dialdehyde cellulose into films tended to increase puncture strength and Young's modulus, decrease elongation, reduce water solubility, and enhance resistance to water vapor transmission because of crosslinking. Carbon quantum dots were subsequently incorporated into composite films to enhance their antibacterial property. This represents a novel combination of a natural bio-based crosslinker and fluorescent nanomaterials in a single packaging system. Carbon quantum dots were synthesized by an electrochemical method and incorporated as functional agents. The addition of carbon quantum dots influenced the mechanical properties of the films due to interactions between polymers and carbon quantum dots. This interaction also slightly reduced the antibacterial effectiveness of the films, consisting of dialdehyde cellulose and PVA in ratios of 3:1 and 4:0. Nevertheless, the composite films maintained sufficient antimicrobial activity against common foodborne bacteria, including <i>Staphylococcus aureus</i>, <i>Escherichia coli</i>, and <i>Salmonella</i> Typhimurium. Overall, the findings demonstrate that multifunctional material made from dialdehyde cellulose, polyvinyl alcohol, and carbon quantum dots are a promising alternative to conventional plastic packaging. Fabrication ; Cellulose ; Quantum dot ; Materials science ; Active packaging ; Nanotechnology ; Carbon fibers ; Active carbon ; Food packaging ; Chemical engineering ; Polymer science ; Composite material ; Chemistry ; Waste management ; Engineering ; Composite number ; Food science Carbon and Quantum Dots Applications ; Nanocomposite Films for Food Packaging
Authors: Junpeng Wang | Tao Jin | Longfei Guo | Zhen Li | Chongyang Wang | Shuang Shan | Quan Tang | Bowei Pan | Fuyi Chen
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Strain effects on catalytic activity and stability of PdM nanoalloys with grain boundaries Formate has emerged as a promising liquid hydrogen carrier for fuel cell applications, yet the kinetic limitations and stability issues of catalysts for formate dehydrogenation (FDH) and oxidation (FOR) remain challenging. Through systematic density functional theory (DFT) calculations, we computationally investigated how strain engineering modulates the electronic structure and catalytic behavior of PdM<sub>38</sub> and PdM<sub>79</sub> nanoalloys (M = Ir/Ag). Our theoretical models revealed that Ir atoms exhibit surface segregation driven by hydrogen/oxygen adsorption, effectively alleviating core lattice strain. Compressive strain was computationally observed to induce a negative shift in the d-band center of surface Pd sites. First-principles calculations identified core-shell PdIr and Janus-type PdAg configurations as optimal candidates, demonstrating enhanced theoretical activity for both FDH and FOR. This improvement was attributed to the elevated hydrogen adsorption free energy at Ir-enriched surfaces. By establishing a correlation between atomic strain, electronic structure, and catalytic descriptors, this computational study provides a theoretical framework for designing strain-engineered Pd-based catalysts, highlighting the critical role of element-specific segregation patterns in optimizing formate-based hydrogen storage systems as a hydrogen carrier and fuel. Catalysis ; Janus ; Strain (injury) ; Chemistry ; Core (optical fiber) ; Chemical engineering ; Grain boundary ; Crystallography ; Nanotechnology ; Materials science ; Organic chemistry ; Composite material ; Biology Catalytic Processes in Materials Science ; nanoparticles nucleation surface interactions ; Electrocatalysts for Energy Conversion
Authors: Laura S. Junkers | Diego Garay‐Ruiz | Jordi Buils | Rebecca S. Silberg | Guilherme B. Strapasson | Kirsten M. Ø. Jensen | Carles Bó
Source: Journal of the American Chemical Society (article, 2025-06-17)
Field: Materials Science — Materials Chemistry

Uncovering Polyoxometalate Speciation in Hydrothermal Systems by Combining Computational Simulation with X-ray Total Scattering A systematic approach for understanding the pH-dependent speciation of molecular metal-oxide nanoclusters beyond ambient conditions, which combines computational predictions with X-ray total scattering experiments, is presented. We demonstrate that temperature-dependent water properties have a significant impact on molecular energies derived from implicit solvent modeling and propose an efficient correction strategy. Based on this, we expand our methodology toward the elevated temperatures and pressures characteristic of hydrothermal synthesis. Correlating these computational results with experimental observations reveals a remarkable synergy between the two approaches, which helps to differentiate closely related polyoxometalates coexisting in solution. We find that qualitative trends are directly reproduced computationally, while the intricate nature of polyoxometalate speciation is best captured by adjusting computational predictions based on experimental insights. The derived knowledge of the clusters present under various conditions enables us to rationalize the crystallization of h-MoO<sub>3</sub> at high temperatures and very acidic pH. With this, our study highlights the potential of hybrid approaches for elucidating solution-based oxide formation under extreme conditions. Polyoxometalate ; Chemistry ; Hydrothermal circulation ; Genetic algorithm ; Scattering ; Small-angle X-ray scattering ; Crystallography ; Chemical engineering ; Optics ; Evolutionary biology ; Organic chemistry ; Physics Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Radioactive element chemistry and processing
Authors: Hong Duc Pham | Tristan Shelley | Paulomi Burey | Pratheep K. Annamalai | Jessica L. Feldman | Tan Tien Nguyen | Andreas Helwig | Ashok Kumar Nanjundan
Source: Small (review, 2025-10-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Toward Sustainable and High‐Performing Energy Storage from Biomass Waste Through Hydrothermal Carbonization The demand for valuable and sustainable chemicals and nonfossil fuels, with a carbon-neutral or zero-carbon footprint from zero-cost, abundant waste streams, has garnered significant interest in recent years. This has been driven by a global desire to transition to a circular economy, by reducing global reliance and eventually the need for fossil-based resources. Hydrothermal carbonization (HTC), a thermal conversion technology, is widely used to recover carbon and energy from waste, avoiding the energy-intensive drying process for high-moisture feedstock, and operating at lower temperatures than conventional processes. The main product, waste-derived hydrochar (WHC), has attracted growing interest in electrochemical energy storage (EES) devices (e.g., rechargeable batteries and supercapacitors) due to its straightforward process, favorable properties, high carbon conversion, and environmental benefits. Hence, this critical review will provide the reader with a better understanding of the principles, technical feasibility, and limitations of carbon conversion from waste through various conversion pathways. Moreover, it presents detailed state-of-the-art studies previously reported on WHC production using one-step direct carbonization (DC) and the two-step HTC followed by DC for electrochemical energy storage applications, with a focus on the role of WHC-based electrodes. Lastly, the challenges and prospects for developing WHC materials for EES applications are examined. Hydrothermal carbonization ; Carbon footprint ; Carbonization ; Biomass (ecology) ; Carbon fibers ; Energy storage ; Pyrolysis ; Electrochemical energy storage ; Process (computing) Supercapacitor Materials and Fabrication ; activated carbon and charcoal ; Adsorption and Cooling Systems
Authors: Yandong Yang | Yajun Zhu | Yifei Wu | Fan Chang | Xu Zhu | Xinyue Zhang | Ning Ma | Yushu Wang | Alaa S. Abd‐El‐Aziz
Source: Sensors (article, 2025-07-09)
Field: Materials Science — Materials Chemistry

MXene-Based Flexible Paper Chip for Glucose Detection in Sweat in Low-Temperature Environments In enzymatic reaction glucose detection chips, the enzyme can easily dislodge from the electrode, which harms both the chip and test stability. Additionally, enzyme activity significantly decreases at low temperatures. Consequently, immobilizing the enzyme at the appropriate substrate and ambient temperature is a critical step for improving the chip. To address this issue, an electrochemical detection chip was modified using the nanomaterial MXene, known for its large specific surface area, excellent adsorption, good dispersion, and high conductivity. Meanwhile, AgNO<sub>3</sub> solution was added to the Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene nanosheet solution, and the AgNP@MXene material was prepared by heating in a water bath. This process further enhances photothermal conversion efficiency due to the localized surface plasmon resonance effect of silver nanoparticles and MXene. This MXene-based photothermally enhanced paper chip exhibits outstanding photothermal conversion performance and sensitive photoelectrochemical responsiveness, along with good cycling stability. Moreover, improved glucose detection sensitivity at low winter temperatures has been achieved, and the ambient temperature range of the paper chip has been expanded to 25-37 °C. Materials science ; Surface plasmon resonance ; Nanosheet ; Nanomaterials ; Substrate (aquarium) ; Photothermal therapy ; Nanotechnology ; Adsorption ; Electrode ; Chip ; Nanoparticle ; Chemical engineering ; Chemistry ; Computer science ; Telecommunications MXene and MAX Phase Materials ; Advanced biosensing and bioanalysis techniques ; Advanced Sensor and Energy Harvesting Materials
Authors: Ali Abbas Azimi | Julien Barrier | Ángela Barreda | Thomas Bauer | Farzaneh Bouzari | Abel Brokkelkamp | F. Buatier de Mongeot | TIMOTHY R. PARSONS | Peter C. M. Christianen | Sonia Conesa‐Boj | Alberto G. Curto | Shubhagata Das | Bernardo Dias | Itai Epstein | Zlata Fedorova | F. Javier Garcı́a de Abajo | Ilya Goykhman | Lara Greten | Johanna Grönqvist | Ludovica Guarneri | Yüjie Guo | T.H. Hoekstra | Xuerong Hu | Benjamin Laudert | Jason Lynch | Sylke Meyer | Battulga Munkhbat | Dragomir N. Neshev | Masha Ogienko | Sotirios Papadopoulos | Aparna Parappurath | Jeroen J. M. Sangers | Pedro Soubelet | Chris Soukaras | Giancarlo Soavi | Isabelle Staude | Zhipei Sun | Klaas‐Jan Tielrooij | Md Gius Uddin | A. V. Ustinov | Jorik van de Groep | Jasper van Wezel | Nathalie Vermeulen | Hai I. Wang | Yadong Wang | Sanshui Xiao | Bingying You | Xavier Zambrana‐Puyalto
Source: npj Nanophotonics (article, 2025-12-03)
Field: Materials Science — Materials Chemistry

Photonics in Flatland: challenges and opportunities for nanophotonics with 2D semiconductors Abstract Two-dimensional (2D) semiconductors are emerging as a versatile platform for nanophotonics, offering unprecedented tunability in optical properties through exciton resonance engineering, van der Waals heterostructuring, and external field control. These materials enable active optical modulation, single-photon emission, quantum photonics, and valleytronic functionalities, paving the way for next-generation optoelectronic and quantum photonic devices. However, key challenges remain in achieving large-area integration, maintaining excitonic coherence, and optimizing amplitude-phase modulation for efficient light manipulation. Advances in fabrication, strain engineering, and computational modeling will be crucial to overcoming these limitations. This Perspective highlights recent progress in 2D semiconductor-based nanophotonics, emphasizing opportunities for scalable integration into photonics. Nanophotonics ; Photonics ; Semiconductor ; Exciton ; Optical physics ; Quantum dot ; Key (lock) ; Optical communication ; Field (mathematics) 2D Materials and Applications ; Strong Light-Matter Interactions ; Semiconductor Quantum Structures and Devices
Authors: Veeraraghavan Sakthimurugan | Yuvarajan Devarajan | Rajendra Singh
Source: Battery energy (article, 2025-12-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Advancing Electric Vehicles Through Nanotechnology: Overcoming Challenges in Battery Performance, Energy Efficiency, and Sustainability ABSTRACT Nanotechnology is emerging as a transformative force in the electric vehicle (EV) industry, offering sustainable, renewable and innovative solutions to longstanding challenges in battery performance, energy efficiency, material weight, and environmental sustainability. This review synthesizes recent advancements in nanomaterials and their integration into EV technologies. Nanostructured silicon anodes demonstrate energy densities up to 4200 mAh/gnearly ten times higher than conventional graphite anodeswhile graphene‐enhanced supercapacitors deliver power densities in the range of 10–100 kW/kg, enabling rapid energy delivery. Lightweight nanocomposites reduce overall vehicle mass by 20%–30%, translating to a 10%–15% improvement in energy efficiency. Thermoelectric nanomaterials can recover 5%–10% of waste heat, and high‐efficiency perovskite solar cells (25%–28%) offer auxiliary power solutions, potentially extending vehicle range by 10%–15%. Additionally, nanotechnology facilitates closed‐loop recycling systems capable of recovering up to 95% of critical raw materials, while enhancing battery lifespan by approximately 30%, thus mitigating environmental impact. However, key barriers such as high production costs (e.g., graphene at $100–$1000 per gram) and limited cycle life (300–500 cycles) remain. Future innovations aim to reduce production costs by 50%–70% and significantly improve durability. Projections suggest that by 2030, nanotechnology could increase EV range by 30%–50%, reduce charging times by up to 50%, and lower manufacturing costs by 20%–30%, contributing to a 30%–50% reduction in transportation‐related greenhouse gas emissions by 2050. Battery (electricity) ; Renewable energy ; Greenhouse gas ; Sustainability ; Photovoltaic system ; Supercapacitor ; Electric vehicle ; Life-cycle assessment ; Electricity generation Supercapacitor Materials and Fabrication ; MXene and MAX Phase Materials ; Advanced battery technologies research
Authors: Jingnan Li | Weikang Peng | Zhendong Lei | Jialin Jian | Jie Cong | Chenyang Zhao | Yuming Wu | Jiaqi Su | Shuaiyuan Han
Source: Polymers (article, 2025-07-09)
Field: Chemistry — Organic Chemistry

Fabrication of Zwitterionized Nanocellulose/Polyvinyl Alcohol Composite Hydrogels Derived from Camellia Oleifera Shells for High-Performance Flexible Sensing To address the growing demand for environmentally friendly flexible sensors, here, a composite hydrogel of nanocellulose (NC) and polyvinyl alcohol (PVA) was designed and fabricated using <i>Camellia oleifera</i> shells as a sustainable alternative to petroleum-based raw materials. Firstly, NC was extracted from <i>Camellia oleifera</i> shells and modified with 2-chloropropyl chloride to obtain a nanocellulose-based initiator (Init-NC) for atomic transfer radical polymerization (ATRP). Subsequently, sulfonyl betaine methacrylate (SBMA) was polymerized by Init-NC initiating to yield zwitterion-functionalized nanocellulose (NC-PSBMA). Finally, the NC-PSBMA/PVA hydrogel was fabricated by blending NC-PSBMA with PVA. A Fourier transform infrared spectrometer (FT-IR), proton nuclear magnetic resonance spectrometer (<sup>1</sup><i>H-</i>NMR), X-ray diffraction (XRD), scanning electron microscope (SEM), transmission electron microscope (TEM), universal mechanical testing machine, and digital source-meter were used to characterize the chemical structure, surface microstructure, and sensing performance. The results indicated that: (1) FT-IR and <sup>1</sup><i>H</i> NMR confirmed the successful synthesis of NC-PSBMA; (2) SEM, TEM, and alternating current (AC) impedance spectroscopy verified that the NC-PSBMA/PVA hydrogel exhibits a uniform porous structure (pore diameter was 1.1737 μm), resulting in significantly better porosity (15.75%) and ionic conductivity (2.652 S·m<sup>-1</sup>) compared to the pure PVA hydrogel; and (3) mechanical testing combined with source meter testing showed that the tensile strength of the composite hydrogel increased by 6.4 times compared to the pure PVA hydrogel; meanwhile, it showed a high sensitivity (GF = 1.40, strain range 0-5%; GF = 1.67, strain range 5-20%) and rapid response time (<0.05 s). This study presents a novel approach to developing bio-based, flexible sensing materials. Nanocellulose ; Polyvinyl alcohol ; Composite number ; Camellia oleifera ; Materials science ; Composite material ; Fabrication ; Self-healing hydrogels ; Chemical engineering ; Polymer chemistry ; Cellulose ; Chemistry ; Engineering Polydiacetylene-based materials and applications ; Advanced Sensor and Energy Harvesting Materials ; Nanocomposite Films for Food Packaging
Authors: Anyesha Chakraborty | Raphael M. Tromer | Thakur Prasad Yadav | Nilay Krishna Mukhopadhyay | Basudev Lahiri | Rahul Rao | Ajit K. Roy | Nirupam Aich | Cristiano F. Woellner | Douglas S. Galvão | Chandra Sekhar Tiwary
Source: ArXiv.org (preprint, 2025-01-06)
Field: Materials Science — Biomaterials

Ultrasensitive Electrochemical Sensor for Perfluorooctanoic Acid Detection Using Two-dimensional Aluminium Quasicrystal Per- and polyfluoroalkyl substances (PFAS), often referred as "forever chemicals," are pervasive environmental pollutants due to their resistance to degradation. Among these, perfluorooctanoic acid (PFOA) poses significant threats to human health, contaminating water sources globally. Here, we have demonstrated the potential of a novel electrochemical sensor based on two-dimensional (2D) aluminium-based multicomponent quasicrystals (2D-Al QC) for the ultrasensitive sub-picomolar level detection of PFOA. The 2D-Al QC-inked electrode was employed here to detect PFOA by differential pulse voltammetry (DPV). The limit of detection (LoD) achieved is 0.59 +/- 0.05 pM. The sensor was evaluated for selectivity with other interfering compounds, repeatability of cycles, and reproducibility for five similar electrodes with a deviation of 0.8 %. The stability of the sensor has also been analysed after ninety days ,which shows a minimal variation of 15%. Spectroscopic techniques and theoretical calculations were further utilized to understand the interaction between the 2D-Al QC and PFOA. The results demonstrate that the 2D-Al QC offers a promising platform for the rapid and sensitive detection of PFOA, potentially addressing current environmental monitoring challenges. Perfluorooctanoic acid ; Aluminium ; Quasicrystal ; Electrochemistry ; Materials science ; Electrochemical gas sensor ; Chemistry ; Nanotechnology ; Metallurgy ; Environmental chemistry ; Crystallography ; Physical chemistry Supramolecular Self-Assembly in Materials
Authors: Ayoub Koufi | Younes Ziat | Hamza Belkhanchi
Source: Hydrogen (article, 2025-11-11)
Field: Materials Science — Materials Chemistry

First-Principles Investigation of Structural, Electronic, Thermoelectric, and Hydrogen Storage Properties of MgXH3 (X = Cr, Mn, Fe, Co, Ni, Cu) Perovskite Hydrides This paper is based on the BoltzTrap package implemented in the Wien2k code to theoretically analyze and predict the structural, electronic, thermoelectric, and hydrogen storage properties of MgXH3 hydride perovskites (X = Cr, Mn, Fe, Co, Ni, and Cu). The study explores the dual functional potential of these compounds, highlighting how their hydrogen storage capability relates to their temperature-dependent thermoelectric performance. Analysis of band structures and densities of electronic states (DOS) reveals that all the compounds studied exhibit metallic behavior, characterized by an overlap between the valence band and the conduction band, indicating a zero electronic gap. Thermal properties show great variability depending on the transition metal involved. In particular, electrical conductivity and thermal conductivity evolve differently with temperature, directly influencing the figure of merit (Zt) of thermoelectric materials. The results suggest that although most MgXH3 compounds are not promising candidates for thermoelectric applications due to their high thermal conductivity and low density of states near the EF, MgNiH3 and MgCuH3 stand out with attractive thermoelectric potential. These properties make them attractive for energy conversion, waste heat recovery and solid-state cooling applications. This theoretical study highlights the potential of magnesium-based perovskite hydrides in energy conversion technologies, including thermoelectricity and hydrogen storage. Thermoelectric effect ; Thermal conductivity ; Thermoelectric materials ; Perovskite (structure) ; Hydrogen ; Thermal conduction ; Hydride ; Hydrogen storage ; Figure of merit Hydrogen Storage and Materials ; Thermal Expansion and Ionic Conductivity ; Advanced Thermoelectric Materials and Devices
Authors: Nidhi Nirmalkar | Deepak Patel | Kamlesh Shrivas | Neeraj Kumari | Kiran T. Thakur | Bhaskar Sharma | Khemchand Dewangan | Santosh Singh Thakur | Goutam Kumar Patra
Source: Discover Chemistry. (article, 2025-12-05)
Field: Materials Science — Materials Chemistry

Understanding carbon quantum dots through computational methods in quantum chemistry Carbon quantum dots (CQDs) have emerged as versatile nanomaterials with unique optical, electronic, and thermal properties driven by their quantum confinement and surface characteristics. This review critically examines the role of computational quantum chemistry, particularly density functional theory (DFT) and time-dependent DFT (TD-DFT), in advancing the understanding of CQDs. We discuss various computational approaches used to model the structural, electronic, and photophysical properties of CQDs and their interaction with different chemical environments, including solvents and dopants. Emphasis is placed on how computational methods complement experimental studies by elucidating fluorescence mechanisms, predicting molecular structures, and guiding the rational design of CQDs for applications in sensing, bioimaging, catalysis, and optoelectronics. Challenges such as computational cost, the complexity of CQD structural models, and limitations of current theoretical approaches are highlighted. This review also identifies emerging trends and future directions for improving the accuracy and scalability of computational techniques in CQD research. Quantum dot ; Density functional theory ; Quantum ; Computational model ; Nanomaterials ; Carbon nanotube ; Carbon quantum dots ; Quantum computer Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties