jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Samad Razzaq | Shohreh Faridi | Stéphane Kenmoe | Muhammad Usama | Divya Singh | Ling Meng | Francesc Viñes | Francesc Illas | Kai S. Exner
Source: Journal of the American Chemical Society (article, 2024-12-16)
Field: Materials Science — Materials Chemistry

MXenes Spontaneously Form Active and Selective Single-Atom Centers under Anodic Polarization Conditions Single-atom catalysts (SACs) have emerged as a new class of materials for the development of active and selective catalysts. These materials are commonly based on anchoring a noble transition metal to some kind of carrier. In the present work, we demonstrate that MXenes─two-dimensional materials with application in energy storage and conversion─spontaneously form SAC-like sites under anodic polarization conditions, using the applied electrode potential as a probe to form catalytically active surface sites reminiscent of a SAC-like structure. Combining <i>ab initio</i> molecular dynamics simulations and electronic structure calculations in the density functional theory framework, we demonstrate that only the SAC-like sites rather than the basal planes of MXenes are highly active and selective for the oxygen evolution or chlorine evolution reactions, respectively. Our findings may simplify synthetic routes toward the formation of active and selective SAC-like sites and could pave the way for the development of smart materials by incorporating fundamental principles from nature into material discovery: while the pristine form of the material is inactive, the application of an electrode potential activates the material by the formation of active and selective single-atom centers. Chemistry ; MXenes ; Polarization (electrochemistry) ; Anode ; Atom (system on chip) ; Physical chemistry ; Organic chemistry ; Electrode MXene and MAX Phase Materials ; Advanced Memory and Neural Computing ; 2D Materials and Applications
Authors: Abdelkarim Chaouiki | Siti Fatimah | Maryam Chafiq | Jungho Ryu | Young Gun Ko
Source: Applied Materials Today (article, 2024-05-05)
Field: Chemistry — Inorganic Chemistry

State-of-the-art advancements in metal−organic framework nanoarchitectures for catalytic applications Nanotechnology ; Materials science ; State (computer science) ; Catalysis ; Computer science ; Chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Polyoxometalates: Synthesis and Applications
Authors: Yang Li | Qi Zhang | Ya‐Tuan Ma | Hongjuan Li | Shiguo Sun | Yongqian Xu
Source: Chemical Engineering Journal (article, 2024-04-25)
Field: Materials Science — Materials Chemistry

Stimulus-responsive room-temperature phosphorescence with tunable color for time-resolved advanced dynamic anti-counterfeiting Phosphorescence ; Materials science ; Stimulus (psychology) ; Response time ; Nanomaterials ; Doping ; Nanotechnology ; Optoelectronics ; Computer science ; Fluorescence Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials ; Nanocluster Synthesis and Applications
Authors: Chao Zheng | Xuanlin Yang | Ming Li | Shupei Bai
Source: Langmuir (article, 2024-02-16)
Field: Chemistry — Inorganic Chemistry

Bridging the Adsorption Data and Adsorption Process by Introducing a Polynomial Structure To Accurately Describe IUPAC Isotherms, Stepwise Isotherms, and Stepwise Breakthrough Curves Porous heterogeneous adsorbents, those composed of multiple pore structures and surface chemical adsorption sites, can result in various gas or vapor adsorption isotherms, including five types of IUPAC adsorption isotherms and stepwise adsorption isotherms that have been difficult to model using a single adsorption equilibrium model. The limitation of the above equilibrium model further restricts the calculations of complex stepwise breakthrough curves. To bridge the adsorption data and adsorption process, it is important to first develop a simple model or method to describe these isotherms of various complex adsorption systems. In this work, assuming that the effect of the diffusion rate can be neglected under the static condition and the adsorption process is discontinuous, the number of adsorption isotherm inflection points can be used to represent the changed number of adsorption interactions. With the introduction of the polynomial structure, a series of empirical or semi-empirical polynomial adsorption models were developed. The <i>N</i>-site polynomial Langmuir-Freundlich equation could accurately fit common type I, II, III, IV, and V adsorption isotherms and complex stepwise adsorption isotherms covering various adsorbates, such as volatile organic compounds (VOCs), toxic industrial chemicals (TICs), water vapor, and carbon dioxide, as well as different adsorbents, such as metal/covalent organic frameworks (MOFs/COFs), zeolites, and porous carbons. Similarly, the introduction of a polynomial structure, such as the <i>N</i>-site polynomial Yoon-Nelson equation, was also successful in the description of interesting stepwise breakthrough curves. This work provides a more accurate adsorption equilibrium model to characterize all types of isotherms. As a foundation model, it is expected to be used to simulate the gas-solid adsorption process inside the fixed and fluidized beds packed with porous adsorbents. Adsorption ; Freundlich equation ; Thermodynamics ; Chemistry ; Langmuir ; Polynomial ; Langmuir adsorption model ; Physical chemistry ; Mathematics ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Covalent Organic Framework Applications
Authors: Stéphanie Engelen | Neil D. Dolinski | Chuqiao Chen | Elina Ghimire | Charlie A. Lindberg | Alex E. Crolais | Natsumi Nitta | Johan M. Winne | Stuart J. Rowan | Filip Du Prez
Source: Angewandte Chemie International Edition (article, 2024-01-10)
Field: Materials Science — Polymers and Plastics

Vinylogous Urea—Urethane Vitrimers: Accelerating and Inhibiting Network Dynamics through Hydrogen Bonding Vinylogous urethane (VU<sub>O</sub> ) based polymer networks are widely used as catalyst-free vitrimers that show rapid covalent bond exchange at elevated temperatures. In solution, vinylogous ureas (VU<sub>N</sub> ) undergo much faster bond exchange than VU<sub>O</sub> and are highly dynamic at room temperature. However, this difference in reactivity is not observed in their respective dynamic polymer networks, as VU<sub>O</sub> and VU<sub>N</sub> vitrimers prepared herein with very similar macromolecular architectures show comparable stress relaxation and creep behavior. However, by using mixtures of VU<sub>O</sub> and VU<sub>N</sub> linkages within the same network, the dynamic reactions can be accelerated by an order of magnitude. The results can be rationalized by the effect of intermolecular hydrogen bonding, which is absent in VU<sub>O</sub> vitrimers, but is very pronounced for vinylogous urea moieties. At low concentrations of VU<sub>N</sub> , these hydrogen bonds act as catalysts for covalent bond exchange, while at high concentration, they provide a pervasive vinylogous urea - urethane (VU) network of strong non-covalent interactions, giving rise to phase separation and inhibiting polymer chain dynamics. This offers a straightforward design principle for dynamic polymer materials, showing at the same time the possible additive and synergistic effects of supramolecular and dynamic covalent polymer networks. Urea ; Hydrogen bond ; Dynamics (music) ; Hydrogen ; Chemistry ; Computer science ; Materials science ; Physics ; Organic chemistry ; Molecule ; Acoustics Polymer composites and self-healing ; Photochromic and Fluorescence Chemistry ; Carbon dioxide utilization in catalysis
Authors: Conor S. Boland | Yiwei Sun | Dimitrios G. Papageorgiou
Source: Nano Letters (review, 2024-10-02)
Field: Materials Science — Materials Chemistry

Bandgap Engineering of 2D Materials toward High-Performing Straintronics Straintronics leverages mechanical strain to alter the electronic properties of materials, providing an energy-efficient alternative to traditional electronic controls while enhancing device performance. Key to the application of straintronics is bandgap engineering, which enables tuning of the energy difference between the valence and conduction bands of a material to optimize its optoelectronic properties. This mini-review highlights the fundamental principles of straintronics and the critical role of bandgap engineering within this context. It discusses the unique characteristics of various two-dimensional (2D) materials, such as graphene, transition metal dichalcogenides (TMDs), hexagonal boron nitride (h-BN), and black phosphorus, which make them suitable for strain-engineered applications. Detailed examples of how mechanical deformation can modulate the bandgap to achieve desired electronic properties are provided, while recent experimental and theoretical studies demonstrating the mechanisms by which strain influences the bandgap in these materials are reviewed, emphasizing their implications for device fabrication. The review concludes with an assessment of the challenges and future directions in the development of high-performing straintronic devices, highlighting their potential applications in flexible electronics, sensors, and optoelectronics. Band gap ; Materials science ; Nanotechnology ; Engineering physics ; Optoelectronics ; Engineering Graphene research and applications ; 2D Materials and Applications ; MXene and MAX Phase Materials
Authors: Xiaoyang Yu | Huan Li | Ke Qiu | Ning Kang | Zhoumei Xu | Qian Li | Shouxiang Lu
Source: SmartMat (article, 2024-01-17)
Field: Materials Science — Materials Chemistry

Light‐driven reversible and repeatable switching between ultrastable and unstable liquid foam Abstract Liquid foams with tunable and photoresponsive stabilities and mechanical properties are highly desired in many domains, including the chemical and environmental protection industries. Here, we constructed photoresponsive liquid foams by structuring the interfacial adsorption layers and nanoparticle‐embedded Plateau borders of the foam with biodegradable components. These foams exhibited ultrahigh foam stability but were easily destroyed by light, leading to a clean recovery of the liquid phase. In the absence of light, the hydroxypropyl cellulose (HPC) coils in the foam formed mechanically strong liquid films or “cohesive states.” Under irradiation, the ultrathin black phosphorus nanosheets induced changes in the packing parameters of the HPC assemblies within the Plateau borders and led to coil‐to‐globule transitions of the HPC and formed unstable liquid films with a “mobile state.” The two interfacial states were reversibly and repeatedly switched by turning the light on and off, which caused rapid bubble coalescence and foam collapse, and we also proved that this destabilizing mechanism was inhibited by cellulose nanocrystals. This work provides an environmentally friendly approach to controlling foam stability, and the proposed strategy can be expanded to the production of multiresponsive fully liquid objects in theory. Materials science ; Coalescence (physics) ; Chemical engineering ; Cellulose ; Bubble ; Nanoparticle ; Nanotechnology ; Composite material Pickering emulsions and particle stabilization ; Advanced Materials and Mechanics ; Micro and Nano Robotics
Authors: Jaime Mazarío | Sourav Ghosh | Víctor Varela Izquierdo | Luis M. Martínez‐Prieto | Bruno Chaudret
Source: ChemCatChem (article, 2024-09-24)
Field: Chemistry — Organic Chemistry

Magnetic Nanoparticles and Radio Frequency Induction: From Specific Heating to Magnetically Induced Catalysis Abstract This comprehensive review explores the potential of radio frequency (RF) induction heating in chemical reactions, explicitly focusing on magnetically induced catalysis using magnetic nanoparticles (NPs). We trace the recent historical progress of induction heating and highlight the advancements in liquid and gas‐phase reactions, particularly in its integration with heterogeneous catalysis. The review finds that induction heating profoundly impacts reaction kinetics, and selectivity, and can even reduce overpotentials in electrocatalytic processes. A final outlook unveils the challenges and opportunities associated with aspects such as fundamental research and reactor design, with a particular focus on expanding its use to higher pressures and necessary optimizations to improve energy efficiency. Moreover, it highlights the pressing need for standardized reporting in induction‐heated catalysis. The study underscores the significance of this brand‐new field in developing efficient and sustainable catalytic processes, which are essential for meeting the growing demand for clean energy and sustainable chemical production. Catalysis ; Nanoparticle ; Magnetic nanoparticles ; Radio frequency ; Induction heating ; Materials science ; Nanotechnology ; Chemistry ; Physics ; Organic chemistry ; Computer science ; Telecommunications ; Electromagnetic coil Microwave-Assisted Synthesis and Applications ; Ammonia Synthesis and Nitrogen Reduction
Authors: Annu Annu | Sang‐Shin Park | Md Najib Alam | Manesh A. Yewale | Dong Kil Shin
Source: Polymers (review, 2024-10-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Unraveling the Electrochemical Insights of Cobalt Oxide/Conducting Polymer Hybrid Materials for Supercapacitor, Battery, and Supercapattery Applications This review article focuses on the potential of cobalt oxide composites with conducting polymers, particularly polypyrrole (PPy) and polyaniline (PANI), as advanced electrode materials for supercapacitors, batteries, and supercapatteries. Cobalt oxide, known for its high theoretical capacitance, is limited by poor conductivity and structural degradation during cycling. However, the integration of PPy and PANI has been proven to enhance the electrochemical performance through improved conductivity, increased pseudocapacitive effects, and enhanced structural integrity. This synergistic combination facilitates efficient charge transport and ion diffusion, resulting in improved cycling stability and energy storage capacity. Despite significant progress in synthesis techniques and composite design, challenges such as maintaining structural stability during prolonged cycling and scalability for mass production remain. This review highlights the synthesis methods, latest advancements, and electrochemical performance in cobalt oxide/PPy and cobalt oxide/PANI composites, emphasizing their potential to contribute to the development of next-generation energy storage devices. Further exploration into their application, especially in battery systems, is necessary to fully harness their capabilities and meet the increasing demands of energy storage technologies. Supercapacitor ; Materials science ; Cobalt oxide ; Polyaniline ; Energy storage ; Polypyrrole ; Cobalt ; Battery (electricity) ; Conductive polymer ; Oxide ; Electrochemistry ; Nanotechnology ; Nanocomposite ; Electrochemical energy storage ; Capacitance ; Electrode ; Polymer ; Composite material ; Chemistry ; Metallurgy Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Hanqi Li | Xi Zhang | Chenjun Zhang | Zhenfeng Ding | Xu Jin
Source: Energies (article, 2024-04-19)
Field: Materials Science — Materials Chemistry

Application and Analysis of Liquid Organic Hydrogen Carrier (LOHC) Technology in Practical Projects In contemporary times, the utilization of liquid organic hydrogen carriers (LOHCs) has gained prominence due to their high volumetric storage density and material properties closely resembling conventional fuels. Numerous countries are incorporating LOHCs in hydrogen demonstration initiatives, encompassing applications such as hydrogen refueling stations, hydrogen-powered ships, and trains. This paper conducts a comprehensive review of seventeen LOHC projects, spanning Germany, Europe, and other nations, presenting detailed project specifications. This review includes information on project consortiums, funding sources, covered supply chains, transport modalities, and employed technologies. Through a global evaluation of LOHC projects, this review underscores the promising and competitive nature of LOHCs as a viable option for the large-scale and long-distance storage and transportation of hydrogen. The future development of this field is discussed at in the last section. Process engineering ; Computer science ; Engineering Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Spacecraft and Cryogenic Technologies
Authors: Deeptanshu Sivaraman | Yannick Nagel | Gilberto Siqueira | Parth Chansoria | Jonathan Avaro | A. Neels | Gustav Nyström | Zhaoxia Sun | Jing Wang | Zhengyuan Pan | Ana Iglesias‐Mejuto | Inés Ardao | Carlos A. García‐González | Mengmeng Li | Tingting Wu | Marco Lattuada | Wim J. Malfait | Shanyu Zhao
Source: Advanced Science (article, 2024-03-13)
Field: Materials Science — Biomaterials

Additive Manufacturing of Nanocellulose Aerogels with Structure‐Oriented Thermal, Mechanical, and Biological Properties Additive manufacturing (AM) is widely recognized as a versatile tool for achieving complex geometries and customized functionalities in designed materials. However, the challenge lies in selecting an appropriate AM method that simultaneously realizes desired microstructures and macroscopic geometrical designs in a single sample. This study presents a direct ink writing method for 3D printing intricate, high-fidelity macroscopic cellulose aerogel forms. The resulting aerogels exhibit tunable anisotropic mechanical and thermal characteristics by incorporating fibers of different length scales into the hydrogel inks. The alignment of nanofibers significantly enhances mechanical strength and thermal resistance, leading to higher thermal conductivities in the longitudinal direction (65 mW m<sup>-1</sup> K<sup>-1</sup>) compared to the transverse direction (24 mW m<sup>-1</sup> K<sup>-1</sup>). Moreover, the rehydration of printed cellulose aerogels for biomedical applications preserves their high surface area (≈300 m<sup>2</sup> g<sup>-1</sup>) while significantly improving mechanical properties in the transverse direction. These printed cellulose aerogels demonstrate excellent cellular viability (>90% for NIH/3T3 fibroblasts) and exhibit robust antibacterial activity through in situ-grown silver nanoparticles. Aerogel ; Nanocellulose ; Materials science ; Composite material ; Cellulose ; Anisotropy ; Nanofiber ; Microstructure ; Thermal ; 3D printing ; Inkwell ; Nanotechnology ; Chemical engineering ; Optics Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications ; Aerogels and thermal insulation
Authors: Peng Zheng | Lintong Wu | Piyush Raj | Jeong Hee Kim | Santosh Kumar Paidi | Steve Semancik | Ishan Barman
Source: Advanced Science (article, 2024-10-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multiplexed SERS Detection of Serum Cardiac Markers Using Plasmonic Metasurfaces Surface-enhanced Raman spectroscopy (SERS) possesses exquisite molecular-specific properties with single-molecule sensitivity. Yet, translation of SERS into a quantitative analysis technique remains elusive owing to considerable fluctuation of the SERS intensity, which can be ascribed to the SERS uncertainty principle, a tradeoff between "reproducibility" and "enhancement". To provide a potential solution, herein, an integrated multiplexed SERS biosensing strategy is proposed, which features two distinct advantages. First, a subwavelength-structured plasmonic metasurface consisting of alternately stacked metal-dielectric pyramidal meta-atoms is fabricated and could provide simultaneously enhanced electric and magnetic fields to enable spatially extended and weakly wavelength-dependent SERS. Second, nanomechanical perturbations are harnessed to transduce signals in the form of SERS frequency shifts, which are not directly affected by the SERS uncertainty principle. By also employing 3D printing methods, a proof-of-concept study of multiplexed detection of a panel of serum cardiac biomarkers for acute myocardial infarction is provided. Success in the development of both the electric and magnetic fields-active plasmonic metasurfaces could transform future designs of SERS substrates with newly endowed functionalities, and frequency shift-based SERS multiplexing could open new opportunities to develop innovative quantitative optical techniques for applications in chemistry, biology, and medicine. Plasmon ; Multiplexing ; Biosensor ; Nanotechnology ; Surface-enhanced Raman spectroscopy ; Materials science ; Biomolecule ; Raman spectroscopy ; Dielectric ; Optoelectronics ; Raman scattering ; Computer science ; Optics ; Physics ; Telecommunications Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection
Authors: Luka Jovanović | Miodrag Živković | Nebojša Bačanin | Miloš Dobrojević | Vladimir Šimić | Kishor Kumar Sadasivuni | Erfan Babaee Tırkolaee
Source: Neural Computing and Applications (article, 2024-05-10)
Field: Chemistry — Analytical Chemistry

Evaluating the performance of metaheuristic-tuned weight agnostic neural networks for crop yield prediction Abstract This study explores crop yield forecasting through weight agnostic neural networks (WANN) optimized by a modified metaheuristic. WANNs offer the potential for lighter networks with shared weights, utilizing a two-layer cooperative framework to optimize network architecture and shared weights. The proposed metaheuristic is tested on real-world crop datasets and benchmarked against state-of-the-art algorithms using standard regression metrics. While not claiming WANN as the definitive solution, the model demonstrates significant potential in crop forecasting with lightweight architectures. The optimized WANN models achieve a mean absolute error (MAE) of 0.017698 and an R -squared ( $$R^2$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msup> <mml:mi>R</mml:mi> <mml:mn>2</mml:mn> </mml:msup> </mml:math> ) score of 0.886555, indicating promising forecasting performance. Statistical analysis and Simulator for Autonomy and Generality Evaluation (SAGE) validate the improvement significance and feature importance of the proposed approach. Yield (engineering) ; Artificial neural network ; Metaheuristic ; Computer science ; Artificial intelligence ; Machine learning ; Materials science Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Greenhouse Technology and Climate Control
Authors: Lung-Yi Chen | Yi‐Pei Li
Source: Beilstein Journal of Organic Chemistry (review, 2024-10-04)
Field: Materials Science — Materials Chemistry

Machine learning-guided strategies for reaction conditions design and optimization This review surveys the recent advances and challenges in predicting and optimizing reaction conditions using machine learning techniques. The paper emphasizes the importance of acquiring and processing large and diverse datasets of chemical reactions, and the use of both global and local models to guide the design of synthetic processes. Global models exploit the information from comprehensive databases to suggest general reaction conditions for new reactions, while local models fine-tune the specific parameters for a given reaction family to improve yield and selectivity. The paper also identifies the current limitations and opportunities in this field, such as the data quality and availability, and the integration of high-throughput experimentation. The paper demonstrates how the combination of chemical engineering, data science, and ML algorithms can enhance the efficiency and effectiveness of reaction conditions design, and enable novel discoveries in synthetic chemistry. Computer science ; Exploit ; Biochemical engineering ; Throughput ; Field (mathematics) ; Machine learning ; Artificial intelligence ; Quality (philosophy) ; Data science ; Chemistry ; Engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Innovative Microfluidic and Catalytic Techniques Innovation