jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiaolin Zhang | Jinhao Pan | Yi Wan | Xueqing Zheng | Yutong Liu | Yan Zhang | X. J. Liu | Wei Qi | Junqiao Wu | Pawin Iamprasertkun | Bin Wang | Mingbo Wu | Han Hu
Source: Chemical Science (review, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spin chemistry: the key to revolutionizing energy storage and conversion efficiency As a fundamental property of electrons, spin and its interactions profoundly influence chemical processes and material properties. In this review, we focus on key advances in spin chemistry for energy storage and conversion technologies. Starting from the basic concepts of spin and theoretical computations, we discuss its role in the mechanisms of electrochemical thermodynamics and kinetics. We then examine advanced characterization techniques, particularly emerging <i>in situ</i> electrochemical methods, and summarize how these have led to new insights into electrochemical mechanisms mediated by spin effects. Next, we review the applications of spin manipulation in electrocatalysis and energy storage, along with strategies for performance enhancement and regulation, with emphasis on the intrinsic interrelationships between catalysis and energy storage systems. Finally, we outline future perspectives for spin chemistry in energy conversion and storage, particularly in the context of big data and artificial intelligence, which are poised to enhance mechanistic understanding, accelerate materials design, and improve the interpretation of structure-activity relationships. This interdisciplinary integration not only accelerates the development of sustainable, high-performance energy technologies but also lays a foundation for future innovations in spin-driven materials science. Context (archaeology) ; Electrochemical energy storage ; Spin (aerodynamics) ; Electrochemical energy conversion ; Energy storage ; Key (lock) ; Energy transformation ; Energy (signal processing) Magnetism in coordination complexes ; Electrocatalysts for Energy Conversion ; CO2 Reduction Techniques and Catalysts
Authors: Y. Dong | S. B. Liu | Vladimir Khesyuk
Source:  (article, 2025-10-18)
Field: Materials Science — Materials Chemistry

REVIEW AND PROSPECTS OF RESEARCH ON THE HEAT CAPACITY OF NANOSTRUCTURES This review examines models for calculating the heat capacity of nanostructures, covering the classical Debye model, McNamara’s discrete model, as well as more accurate approaches such as density functional theory (DFT) and machine-learned potentials Heat capacity ; Thermal management of electronic devices and systems ; Nanostructure ; Field (mathematics) ; Specific heat Thermal properties of materials ; nanoparticles nucleation surface interactions ; Advanced Physical and Chemical Molecular Interactions
Authors: Takeshi Hara | Akira Kusaba | Yoshihiro Kangawa | Tetsuji Kuboyama | David R. Bowler | Karol Kawka | Paweł Kempisty
Source: Crystal Growth & Design (preprint, 2025-08-12)
Field: Materials Science — Materials Chemistry

Exploration of Stable Atomic Configurations in Graphene-like BCN Systems by Density Functional Theory and Bayesian Optimization h-BCN is an intriguing material system where the bandgap varies considerably depending on the atomic configuration, even at a fixed composition. Exploring stable atomic configurations in this system is crucial for discussing the energetic formability and controllability of desirable configurations. In this study, this challenge is tackled by combining first-principles calculations with Bayesian optimization. An encoding method that represents the configurations as vectors, while incorporating information about the local atomic environments and domain knowledge, is proposed for the search. The proposed encoding method proved effective in the search, resulting in the discovery of two interesting and stable semiconductor configurations (zigzag-type and armchair-type stripe configurations). Furthermore, the optimization behavior is discussed through principal component analysis, confirming that the ordered BN network and the C configuration features are well embedded in the search space. While previous studies have investigated a limited number of empirically prepared h-BCN configurations, this study enables the efficient exploration of stable configurations from a vast number of candidates. Our approach is expected to be systematically applicable to various compositions and periodicities, contributing to the design of atomic configurations for semiconductor device applications of h-BCN. Graphene ; Bayesian optimization ; Bayesian probability ; Materials science ; Computer science ; Nanotechnology ; Mathematical optimization ; Artificial intelligence ; Mathematics Machine Learning in Materials Science ; Boron and Carbon Nanomaterials Research ; Graphene research and applications
Authors: Md-Billal Hossain | Arshad Hussain | Urbana Kawsar Mitali | Syed Shaheen Shah | Md. Abdul Aziz | A. J. Saleh Ahammad
Source: Journal of Polymer Science (article, 2025-08-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthetic Polymer Separators for Next‐Generation Supercapacitors: Recent Progress and Future Direction ABSTRACT Supercapacitors (SCs) have attracted much attention due to their capacity to charge and discharge quickly, generate high specific power, and have excellent cycling stability and electrochemical performance. The separator is an essential component of SCs since it helps prevent internal short circuits while improving the device's durability, cost‐efficiency, ionic conductivity, dependability, and thermal stability. However, standard commercial separators suffer several problems, including low heat resistance, high self‐discharge rates, low mechanical strength, and lower energy and power densities. To overcome these constraints, this review paper will examine the most recent advancements in separator materials, structural designs, and fabrication techniques in depth. In addition to evaluating existing work on the subject, it investigates creative approaches to improve separator stability and efficiency. This article discusses synthetic polymers, such as polyvinylidene fluoride, polypropylene, polyacrylonitrile, and poly(vinyl alcohol). These polymers make high‐performance separators with more power and energy output, a longer cycle life, and better capacitance retention. The paper also delves into the critical properties of optimal separators, emphasizing how these characteristics influence the electrochemical behavior and overall reliability of SCs. Supercapacitor ; Polymer ; Materials science ; Nanotechnology ; Polymer science ; Chemistry ; Composite material ; Capacitance ; Electrode Supercapacitor Materials and Fabrication ; Electrospun Nanofibers in Biomedical Applications ; Fuel Cells and Related Materials
Authors: Vladimir Saveliev | Sofya Khazanova
Source:  (article, 2025-10-18)
Field: Materials Science — Materials Chemistry

TRANSPORT CHARACTERISTICS CALCULATION OF GRAPHENE BILAYER WITH DIFFERENT MOIRE PERIODS Due to two graphene layers displacement by a certain angle relative to each other, different types regions of crystallographic packing (AA and AB packing) arise in the structure. Externally, this structure has a geometric pattern reminiscent of “moiré,” with the optical and energy parameters varying according to the regions alternation. The spatial period of parameter variation is on the order of ten nanometers, therefore, we can be considered the structure as a quantum-size superlattice. This paper numerically investigates the influence of defects or inhomogeneities in the wave propagation direction on the structure optical characteristics. Moiré pattern ; Displacement (psychology) ; Graphene ; Bilayer ; Bilayer graphene ; Energy (signal processing) Graphene research and applications ; Advanced Physical and Chemical Molecular Interactions ; Chemical and Physical Properties of Materials
Authors: Schmitt, Christian W. | Dodd, Liam James | Walz, Julia K. | Deterding, Leon | Lott, Patrick | Grimm, Alexander P. | Shaver, Michael P. | Shaver, Michael Patrick | Hasell, Tom
Source: Repository KITopen (Karlsruhe Institute of Technology) (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

A critical review on the sustainability of inverse vulcanised polymers Sustainability ; Inverse problem ; Inverse ; Flexibility (engineering) Polymer Nanocomposites and Properties ; Synthesis and properties of polymers ; Polymer composites and self-healing
Authors: Ivelina Tsacheva | M. Süha Yazici | Abdul Hanif Mahadi | Aytekin Uzunoğlu | Dzhamal Uzun
Source: Electrochem (review, 2025-10-20)
Field: Chemistry — Inorganic Chemistry

Metal–Organic Frameworks for Seawater Electrolysis and Hydrogen Production: A Review Electrolysis utilizing renewable electricity is an environmentally friendly, non-polluting, and sustainable method of hydrogen production. Seawater is the most desirable and inexpensive electrolyte for this process to achieve commercial acceptance compared to competing hydrogen production technologies. We reviewed metal–organic frameworks as possible electrocatalysts for hydrogen production by seawater electrolysis. Metal–organic frameworks are interesting for seawater electrolysis due to their large surface area, tunable permeability, and ease of functional processing, which makes them extremely suitable for obtaining modifiable electrode structures. Here we discussed the development of metal–organic framework-based electrocatalysts as multifunctional materials with applications for alkaline, PEM, and direct seawater electrolysis for hydrogen production. Their advantages and disadvantages were examined in search of a pathway to a successful and sustainable technology for developing electrode materials to produce hydrogen from seawater. Electrolysis ; Seawater ; Hydrogen production ; Electrolysis of water ; Hydrogen ; High-temperature electrolysis ; Electrolyte ; Electrolytic process Metal-Organic Frameworks: Synthesis and Applications ; Electrocatalysts for Energy Conversion ; Catalysis and Hydrodesulfurization Studies
Authors: Zhifei Liu
Source: Applied and Computational Engineering (article, 2025-01-07)
Field: Materials Science — Materials Chemistry

High Throughput Virtual Screening of Metal-Organic Frameworks for Hydrogen Storage Decarbonization and development of clean energy has long been a challenge and require the reconstruction of energy consumption. Hydrogen emerges as a promising alternative energy source due to its high hear capacity and negligible carbon emission. However, there exist a lack of effective and efficient approach to store, transport, and recover hydrogen for utilization. Solid materials hold promises to resolve the challenge. Metal-organic frameworks (MOFs) is a class of hybrid organic and inorganic materials that exhibit high porosity and diverse chemistry rendering them suitable for gas storage and separation. Screening optimal MOFs for hydrogen storage becomes a persistent research pursuit due to the infinite number of MOF materials. Herein, we propose a computational data-drive high throughput screening pipeline for screening MOFs for hydrogen storage. We generated over a MOF database with over 2000 prototypes and optimized the structures. The hydrogen storage capacities of these MOFs were predicted for identification of top-performing MOFs and investigation of structure-property relationships. We identify top MOF candidates with superior performance than the reference MOFs and high synthesizability. The relationship between the metal chemistry, MOF topology and hydrogen capacity were revealed as future experimental guidance. Hydrogen storage ; Throughput ; Metal-organic framework ; High-throughput screening ; Hydrogen ; Materials science ; Environmental science ; Computer science ; Nanotechnology ; Process engineering ; Chemistry ; Engineering ; Telecommunications ; Organic chemistry ; Adsorption Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Catalytic Processes in Materials Science
Authors: Valentina Nesterova | Ana‐Maria Stratulat | Walter Malone | Vadym N. Mochalin | Majid Beidaghi | Konstantin Klyukin
Source: Small (article, 2025-12-26)
Field: Materials Science — Materials Chemistry

Atomistic Mechanisms of Ti <sub>3</sub> AlC <sub>2</sub> Etching: Oxidation, Surface Stability, and Selectivity Mechanisms governing MAX-phase etching set the properties and stability of resulting MXenes, yet the details of this complex process remain poorly understood. Combining thermodynamic analysis of surface chemistries with ab initio molecular dynamics and enhanced free-energy sampling, we directly model elementary steps at the MAX/etching solution interface. We find that purely thermodynamic analysis overestimates etching selectivity, which is governed by the kinetics of elementary reaction steps. Our calculations reveal that initial exposure to water drives localized, thermodynamically favored edge oxidation that seeds MXene-like terminations into the uppermost layers of Ti<sub>3</sub>AlC<sub>2</sub> with oxygen occupying the interlayer space between Al and Ti. Subsequent Al extraction proceeds with low energy barriers (∼0.25 eV) in both fluorine-free and fluorine-containing aqueous environments, whereas Ti extraction is kinetically hindered with barriers spanning 0.70-2.12 eV depending on the surface chemistry. Al diffusion in the MAX lattice is identified as a rate-limiting step, but tensile stress arising from interior-layer oxidation and the formation of MXene-like terminations substantially lowers the intralayer diffusion barriers, facilitating Al transport. The developed computational framework offers a valuable tool for exploring the critical stages of MXene formation, optimizing synthesis conditions, and discovering novel MXene chemistries. Ab initio ; Molecular dynamics ; Ab initio quantum chemistry methods ; Diffusion ; Aqueous solution ; Surface energy ; Kinetics ; Lattice (music) ; Etching (microfabrication) MXene and MAX Phase Materials ; Energetic Materials and Combustion ; 2D Materials and Applications
Authors: Yang Chen | Wenhui Ji | Zhipeng Zheng | Renyuan Fang | Jie Jiang | Dong L. Wu
Source: Global Environment Science (article, 2025-05-20)
Field: Materials Science — Materials Chemistry

Ultrasonic-Assisted Piezoelectricity by Barium Titanate Materials: Multi-Domain Application and Mechanism Exploration Barium titanate-based materials serve as highly efficient catalysts in the realm of piezoelectric ceramics. With the aid of ultrasound, these piezoelectric ceramics have been widely used and exhibit remarkable potential in advancing wireless, precise control of therapeutic technologies, medical applications, and environmental pollutant control. There is a growing interest in leveraging these materials to develop innovative methods for degrading emerging contaminants, but limited articles have explored the feasibility of this application. As such, we review the progress of research in ultrasonic-assisted piezoelectric catalysis by barium titanate materials (BTO&amp;US) and discuss the underlying catalytic mechanisms in various application scenarios. In addition, we outline its future research directions, focusing on crystal structure optimization, electronic density regulation, medium, and catalytic applications for the degradation of emerging contaminants. This review on BTO&amp;US offers novel ideas and methodologies that contribute to the development and application of piezoelectric ceramics. Barium titanate ; Piezoelectricity ; Ultrasonic sensor ; Materials science ; Mechanism (biology) ; Domain (mathematical analysis) ; Ultrasonic motor ; Acoustics ; Composite material ; Ceramic ; Physics ; Mathematics Ferroelectric and Piezoelectric Materials ; Advanced Sensor and Energy Harvesting Materials ; Dielectric materials and actuators
Authors: Raphaël Vangheluwe | Carine Clavaguéra | Megan Truong | Dominik Domin | C. Huy Pham | Mihai‐Cosmin Marinica | Nguyen‐Thi Van‐Oanh
Source: ChemRxiv (preprint, 2025-04-18)
Field: Materials Science — Materials Chemistry

Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics-Informed Machine Learning Potential and Particle Swarm Optimization Bimetallic Bi-Pt nanoclusters exhibit diverse structural motifs, including core-shell, Janus, and mixed alloy configurations, due to the unique bonding characteristics be- tween Bi and Pt atoms. Using density functional theory (DFT) refinements from ChIMES physically machine-learned potential and CALYPSO particle swarm opti- mization global searches, we systematically classified 34 Bi-Pt nanoclusters based on coordination number and radial distribution function analysis, achieving 87% accuracy compared to manual labels. Our results reveal that Bi atoms predominantly occupy surface sites, driven by charge transfer effects. Cohesive energy trends alone proved in- sufficient for structure differentiation, necessitating a data-driven approach employing principal component analysis (PCA) and K-means clustering. Furthermore, vibra- tional, electronic, and infrared (IR) spectral analyses provided additional insights into structure-property relationships. PCA applied to IR, density of states (DOS), and vi- brational DOS (VDOS) spectra identified key features distinguishing structural classes. The first two principal components of the IR, VDOS, and DOS datasets strongly cor- related with Bi-Pt vibrational modes in the range 114–170 cm-1, highlighted important low-frequency modes (smaller than 100 cm-1), and reflected electronic delocalization near the Fermi level, respectively, further distinguishing structural categories. The trained ChIMES model, incorporating force and energy terms, enabled reliable op- timization simulations. Our findings offer an original framework for the automated classification and analysis of bimetallic nanoclusters, enhancing the understanding of their stability and functional properties. Nanoclusters ; Particle swarm optimization ; Particle (ecology) ; Computer science ; Physics ; Statistical physics ; Nanotechnology ; Machine learning ; Materials science ; Biology ; Ecology Machine Learning in Materials Science ; Nanocluster Synthesis and Applications ; Computational Drug Discovery Methods
Authors: Brent Smeyers | Kseniia Vikanova | Jonathan Van Waeyenberg | M.M.L. Aerts | Toon Van Vaerenbergh | Oğuzhan Akin | Qing He | Andreas Eschenbacher | Robin John Varghese | Johan Henrotte | Anton Ginzburg | Kevin M. Van Geem | Bert F. Sels
Source: Cell Reports Physical Science (article, 2025-12-01)
Field: Materials Science — Polymers and Plastics

Reliability of milligram-scale high-throughput screening for evaluating polyolefin chemical recycling in the melt with heterogeneous catalysis Catalyst design for plastic recycling can greatly benefit from the rapid advancements in artificial intelligence, offering powerful tools for solving complex, multi-parameter problems. This highlights the need for high-quality datasets on catalyst properties and performance. This study introduces a fast, lab-validated screening method for melt-phase polyolefin recycling using heterogeneous catalysis. Two-dimensional thermogravimetric analysis and micropyrolysis-GCxGC-FID/MS are employed as milligram-scale screening tools to evaluate over 60 catalysts for acid-catalyzed cracking of polyethylene and polypropylene. The manuscript outlines the experimental methodology, encompassing performance descriptors for catalytic activity, stability, and selectivity. Validation through lab-scale semi-batch slurry reactor experiments demonstrates that observed trends in activity and stability are scalable and consistent with established catalytic principles, provided it is conducted under the recommended conditions. Moreover, micropyrolysis proves to be a reliable proxy for selectivity assessment. This methodology serves as a valuable reference for generating robust and reproducible datasets in the context of plastic recycling. Polyolefin ; Reliability (semiconductor) ; Context (archaeology) ; Catalysis ; Cracking ; Thermogravimetric analysis ; Petrochemical Polymer crystallization and properties ; Microplastics and Plastic Pollution ; biodegradable polymer synthesis and properties
Authors: Yue Cao | Yu‐Qian Geng | Jun‐Jie Zhu
Source: Nano-electrochemistry & Nano-photochemistry (article, 2025-11-13)
Field: Materials Science — Materials Chemistry

Graphene Quantum Dots: Synthesis, Properties, and Applications in Electroanalysis Graphene quantum dots (GQDs) are zero-dimensional carbon nanomaterials that integrate the π-conjugated structure of graphene with size-dependent and quantum-confined optical properties. Owing to their tunable electronic band gaps, excellent electrical conductivity, chemical versatility, and good biocompatibility, GQDs have emerged as promising materials for electroanalytical applications. This review summarizes recent advances in the synthesis, properties, modifications, and electroanalytical applications of GQDs, with an emphasis on the structure–function relationships of GQDs in electrochemical, electrochemiluminescence (ECL), and photoelectrochemical (PEC) sensing systems, thereby providing useful insights into future research directions in this field. Graphene ; Quantum dot ; Nanomaterials ; Carbon quantum dots ; Electrochemiluminescence ; Carbon fibers Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Graphene research and applications
Authors: Alia Jabeen | Abdul Majid
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

P <sub>4</sub> Se <sub>3</sub> IMC: a new frontier in nanoelectronics This study examines the fundamental electronic, structural and quantum transport properties of a novel inorganic molecular crystal (IMC), considering both the three-dimensional (3D) bulk and two-dimensional (2D) surfaces/slabs with (001) and (110) surface terminations. The structural properties and bonding analysis carried out using electronegativity differences, bond length analysis, and the Pauling formula reveal strong 3D anisotropy in the bonding of the structure, characterized by strong intramolecular bonding in the distinct molecular units and weak Van der Waals (vdW) interactions between them, confirming the IMC nature of the material. These results were also confirmed by interaction studies, <i>i.e.</i> periodic energy decomposition analysis (pEDA-NOCV). Electronic structure computation reveals that the bulk and slab-(110) exhibited semiconducting behavior with band gaps of ∼1.54 eV and 0.9 eV, respectively. However, the slab-(001) surface termination corresponds to a narrow band gap of ∼0.54 eV. Considering this key feature, the potential of slab-(001) as a nano-electronic device was investigated using the non-equilibrium Green's function (NEGF) strategy. Investigation of frontier orbitals, current-voltage (<i>I</i>-<i>V</i>) characteristics, and transmission spectra shows the promising field-effect transistor (FET) behavior of the slab-(001) indicating its potential for implementation in nano-scale electronic devices. Nanoelectronics ; Frontier ; Materials science ; Nanotechnology ; Quantum ; Physics ; Quantum mechanics 2D Materials and Applications ; Electronic and Structural Properties of Oxides ; Perovskite Materials and Applications