jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yaohui Xu | Yang Zhou | Yuting Li | Yang Zheng
Source: Molecules (review, 2024-10-23)
Field: Materials Science — Materials Chemistry

Bridging Materials and Analytics: A Comprehensive Review of Characterization Approaches in Metal-Based Solid-State Hydrogen Storage The advancement of solid-state hydrogen storage materials is critical for the realization of a sustainable hydrogen economy. This comprehensive review elucidates the state-of-the-art characterization techniques employed in solid-state hydrogen storage research, emphasizing their principles, advantages, limitations, and synergistic applications. We critically analyze conventional methods such as the Sieverts technique, gravimetric analysis, and secondary ion mass spectrometry (SIMS), alongside composite and structure approaches including Raman spectroscopy, X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and atomic force microscopy (AFM). This review highlights the crucial role of in situ and operando characterization in unraveling the complex mechanisms of hydrogen sorption and desorption. We address the challenges associated with characterizing metal-based solid-state hydrogen storage materials discussing innovative strategies to overcome these obstacles. Furthermore, we explore the integration of advanced computational modeling and data-driven approaches with experimental techniques to enhance our understanding of hydrogen-material interactions at the atomic and molecular levels. This paper also provides a critical assessment of the practical considerations in characterization, including equipment accessibility, sample preparation protocols, and cost-effectiveness. By synthesizing recent advancements and identifying key research directions, this review aims to guide future efforts in the development and optimization of high-performance solid-state hydrogen storage materials, ultimately contributing to the broader goal of sustainable energy systems. Hydrogen storage ; Characterization (materials science) ; Nanotechnology ; Materials science ; X-ray photoelectron spectroscopy ; Raman spectroscopy ; Hydrogen ; Computer science ; Process engineering ; Chemistry ; Chemical engineering ; Physics ; Engineering Hydrogen Storage and Materials ; Advanced Photocatalysis Techniques ; Ammonia Synthesis and Nitrogen Reduction
Authors: Iswary Letchumanan | Ajaz Ahmad Wani | Norazuwana Shaari | Mahnoush Beygisangchin | Siti Kartom Kamarudin | Nabila A. Karim
Source: Chemical Engineering & Technology (article, 2024-08-28)
Field: Chemistry — Inorganic Chemistry

Metal–Organic Frameworks as a Catalyst and Catalyst Support in Fuel Cells: From Challenges to Catalytic Application Abstract The innovation of high‐performance, stable electrocatalysts for clean energy systems faces significant challenges. Metal‐organic frameworks (MOFs), with their porous nature, flexible structures, and homogeneous active site dispersion, have gained interest as unique precursors for carbon‐based catalysts. MOFs' properties significantly enhance catalytic performance in fuel cells. This review highlights recent advancements in MOF design for oxygen electrocatalysis in fuel cells, while also discussing perspectives for future material innovations to improve catalytic activity in this emerging field. Catalysis ; Catalyst support ; Fuel cells ; Metal-organic framework ; Chemical engineering ; Metal ; Materials science ; Environmental science ; Chemistry ; Engineering ; Organic chemistry ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Ionic liquids properties and applications ; Catalysis and Hydrodesulfurization Studies
Authors: Rajesh K. Raju
Source: The Journal of Physical Chemistry A (article, 2024-10-14)
Field: Materials Science — Materials Chemistry

Exploring Nanocluster Potential Energy Surfaces via Deep Reinforcement Learning: Strategies for Global Minimum Search The search for global minimum (GM) configurations in nanoclusters is complicated by intricate potential energy landscapes replete with numerous local minima. The complexity of these landscapes escalates with increasing cluster size and compositional diversity. Evolutionary algorithms, such as genetic algorithms, are hampered by slow convergence rates and a propensity for prematurely settling on suboptimal solutions. Likewise, the basin hopping technique faces difficulties in navigating these complex landscapes effectively, particularly at larger scales. These challenges highlight the need for more sophisticated methodologies to efficiently scan the potential energy surfaces of nanoclusters. In response, our research has developed a novel deep reinforcement learning (DRL) framework specifically designed to explore the potential energy surfaces (PES) of nanoclusters, aiming to identify the GM configurations along with other low-energy states. This study demonstrates the framework's effectiveness in managing various nanocluster types, including both mono- and multimetallic compositions, and its proficiency in navigating complex energy landscapes. The model is characterized by remarkable adaptability and sustained efficiency, even as cluster sizes and feature vector dimensions increase. The demonstrated adaptability of DRL in this context underscores its considerable potential in materials science, particularly for the efficient discovery and optimization of novel nanomaterials. To the best of our knowledge, this is the first DRL framework designed for the GM search in nanoclusters, representing a significant innovation in the field. Reinforcement learning ; Energy (signal processing) ; Computer science ; Artificial intelligence ; Nanotechnology ; Materials science ; Mathematics ; Statistics Machine Learning in Materials Science ; 2D Materials and Applications ; Advanced Thermoelectric Materials and Devices
Authors: Sanjeevamuthu Suganthi | Khursheed Ahmad | Tae Hwan Oh
Source: Molecules (review, 2024-11-14)
Field: Materials Science — Materials Chemistry

Progress in MOFs and MOFs-Integrated MXenes as Electrode Modifiers for Energy Storage and Electrochemical Sensing Applications The global energy demand and environmental pollution are the two major challenges of the present scenario. Recently, researchers focused on the preparation and investigation of catalysts for their capacitive properties for energy storage devices. Thus, supercapacitors have received extensive interest from researchers due to their promising energy storage features and decent cyclic stability/performance. The performance of the supercapacitors are significantly influenced by the physicochemical properties of the electrocatalyst. In this review article, we have compiled the previous reports on the fabrication of MOFs-based composite materials with MXenes for energy storage and electrochemical sensing applications. The metallic and bimetallic MOFs and MOFs/MXenes materials for supercapacitor applications are reviewed. In addition, MOFs/MXenes-based hybrid composites are also compiled towards the determination of various toxic/hazardous materials, such as metal ions like copper ions, mercury ions, and picric acid. We believe that present review article may benefit the researchers working on the preparation of MOFs-based catalysts for supercapacitor and electrochemical sensing applications. MXenes ; Supercapacitor ; Nanotechnology ; Electrochemical energy storage ; Materials science ; Energy storage ; Electrochemistry ; Electrode ; Chemistry MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Nanomaterials for catalytic reactions
Authors: Anahita Motamedisade | Amir Heydari | Yanting Yin | Abdulrahman S. Alotabi | Gunther G. Andersson
Source: Solar RRL (article, 2024-02-01)
Field: Materials Science — Materials Chemistry

Enhanced Photocatalytic Degradation of Methyl Orange Using Nitrogen‐Functionalized MesoporousTiO<sub>2</sub> Decorated with Au<sub>9</sub> Nanoclusters A novel catalyst for dye degradation is fabricated through attaching Au 9 nanoclusters (Au 9 NCs) to N functionalized mesoporous TiO 2 (NMTiO 2 ). The NMTiO 2 is created through chitosan‐assisted soft templating resulting in an N terminated surface preventing the agglomeration of the Au 9 NCs adsorbed surface and enhancing the overall loading with Au 9 . The calcination atmosphere influenced the surface properties of the NMTiO 2 and its capability to adsorb the Au 9 NCs. The photocatalytic effectiveness of these materials was probed through methyl orange (MO) dye degradation. The black coloured Au 9 /NMTiO 2 catalyst is highly effective to completely degrade MO dyes within 20 min due to its large reaction constant (0.176 min −1 ). Parameter interactions for the dye degradation process were explored using response surface methodology (RSM) and the dependency of MO degradation on the affecting parameters was evaluated based on the statistical analysis and 3D plots. Nanoclusters ; Methyl orange ; Photocatalysis ; Degradation (telecommunications) ; Nitrogen ; Materials science ; Chemical engineering ; Photochemistry ; Nuclear chemistry ; Inorganic chemistry ; Nanotechnology ; Chemistry ; Catalysis ; Organic chemistry Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Zhong Hu | Ruanbao Zhou
Source: Recent Progress in Materials (article, 2024-06-27)
Field: Materials Science — Biomaterials

Review on Some Important Research Progresses in Biodegradable Plastics/Polymers Biodegradable plastics/polymers may serve as a promising solution to the global problem of plastic waste accumulation in oceans and soil and may significantly reduce carbon emissions from the manufacturing process, since the materials used to make biodegradable polymers are carbon-based and emitted during the synthesis processes. This article systematically reviewed the existing and closely related scientific literature on materials, biomaterials, and biodegradable materials to find answers on how to effectively study and develop biodegradable polymers. This article reviewed and summarized the source classifications of the biodegradable plastics. Some of the major manufacturing techniques for making biodegradable polymer products were discussed, including micro-extrusion for biofibers, solvent casting method for thin films, 3D printing, injection and compression molding and extrusion processes, as well as the fabrication methods applied to some important biopolymers, such as cellulose, starch, bacterial concrete, packaging materials, and paper-based biodegradable materials. More importantly, experimental and computational methodologies applied for materials characterization and development that can be adopted to characterize the properties of biodegradable polymers and understand the physicochemical mechanisms of the materials were described in detail, including experimental methods (physical and chemical methods) and computational methods at different scales (from quantum mechanics at subatomic scale, molecular dynamics at atomic scale, to finite element analysis at micro or macro scale), and data analysis methods. The degradation mechanisms and factors affecting the biodegradability of the polymers were discussed. Finally, the future perspective of biodegradable polymers has been described. Properly adopting the effective state-of-the-art biomaterial research and characterization techniques (experimental and computational methods) and advanced data analysis methods discussed in this article will help advance the development of novel biodegradable polymers. Polymer science ; Polymer ; Materials science ; Forensic engineering ; Biochemical engineering ; Engineering ; Composite material biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Additive Manufacturing and 3D Printing Technologies
Authors: Francisco José Alguacil | Manuel Moreno Alonso | José Ignacio Robla
Source: International Journal of Molecular Sciences (review, 2024-09-06)
Field: Chemistry — Organic Chemistry

Removal of Hazardous Organic Dyes from Liquid Wastes Using Advanced Nanomaterials The presence of organic dyes in aqueous environments is extremely hazardous to life due to the toxicity of these compounds. Thus, its removal from these various aquatic media is of the utmost importance, and several technologies are constantly being tested to meet this goal. Among these technologies, various types of degradation and adsorption techniques are typically used, and of the various types of materials used within these technologies, nanomaterials are constantly being developed and investigated, likely due to the various properties that these nanomaterials have. This work reviewed recent developments (in 2023) about the use of these nanomaterials in the treatment of solutions contaminated with these toxic organic dyes. Hazardous waste ; Nanomaterials ; Organic chemicals ; Adsorption ; Environmental science ; Nanotechnology ; Environmental chemistry ; Waste management ; Chemistry ; Materials science ; Organic chemistry ; Engineering Nanomaterials for catalytic reactions ; Advanced Nanomaterials in Catalysis ; Advanced Photocatalysis Techniques
Authors: Zhuotao Hu | Yingchao Hu | Lu Huang | Wei Zhong | Jianfeng Zhang | Dengyun Lei | Yayi Chen | Yao Ni | Yuan Liu
Source: Biosensors (review, 2024-07-04)
Field: Materials Science — Polymers and Plastics

Recent Progress in Organic Electrochemical Transistor-Structured Biosensors The continued advancement of organic electronic technology will establish organic electrochemical transistors as pivotal instruments in the field of biological detection. Here, we present a comprehensive review of the state-of-the-art technology and advancements in the use of organic electrochemical transistors as biosensors. This review provides an in-depth analysis of the diverse modification materials, methods, and mechanisms utilized in organic electrochemical transistor-structured biosensors (OETBs) for the selective detection of a wide range of target analyte encompassing electroactive species, electro-inactive species, and cancer cells. Recent advances in OETBs for use in sensing systems and wearable and implantable applications are also briefly introduced. Finally, challenges and opportunities in the field are discussed. Biosensor ; Nanotechnology ; Transistor ; Analyte ; Materials science ; Field-effect transistor ; Wearable computer ; Computer science ; Biochemical engineering ; Electrical engineering ; Chemistry ; Engineering ; Embedded system Conducting polymers and applications ; Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors
Authors: Longfei Li | Jiepeng Qu | Weidong Liu | Baoliang Peng | Sunan Cong | Haobo Yu | Biao Zhang | Yingying Li
Source: Molecules (article, 2024-06-18)
Field: Chemistry — Organic Chemistry

Advancements in Characterization Techniques for Microemulsions: From Molecular Insights to Macroscopic Phenomena Microemulsions are thermodynamically stable, optically isotropic, transparent, or semi-transparent mixed solutions composed of two immiscible solvents stabilized by amphiphilic solutes. This comprehensive review explores state-of-the-art techniques for characterizing microemulsions, which are versatile solutions essential across various industries, such as pharmaceuticals, food, and petroleum. This article delves into spectroscopic methods, nuclear magnetic resonance, small-angle scattering, dynamic light scattering, conductometry, zeta potential analysis, cryo-electron microscopy, refractive index measurement, and differential scanning calorimetry, examining each technique's strengths, limitations, and potential applications. Emphasizing the necessity of a multi-technique approach for a thorough understanding, it underscores the importance of integrating diverse analytical methods to unravel microemulsion structures from molecular to macroscopic scales. This synthesis provides a roadmap for researchers and practitioners, fostering advancements in microemulsion science and its wide-ranging industrial applications. Microemulsion ; Characterization (materials science) ; Conductometry ; Nanotechnology ; Dynamic light scattering ; Zeta potential ; Materials science ; Differential scanning calorimetry ; Chemical engineering ; Chemistry ; Nanoparticle ; Physics ; Pulmonary surfactant ; Chromatography ; Thermodynamics Surfactants and Colloidal Systems ; Protein Interaction Studies and Fluorescence Analysis ; Chemical and Physical Properties in Aqueous Solutions
Authors: Rubén Laplaza | Matthew D. Wodrich | Clémence Corminbœuf
Source: The Journal of Physical Chemistry Letters (article, 2024-07-11)
Field: Materials Science — Materials Chemistry

Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States The prediction of reaction selectivity is a challenging task for computational chemistry, not only because many molecules adopt multiple conformations but also due to the exponential relationship between effective activation energies and rate constants. To account for molecular flexibility, an increasing number of methods exist that generate conformational ensembles of transition state (TS) structures. Typically, these TS ensembles are Boltzmann weighted and used to compute selectivity assuming Curtin-Hammett conditions. This strategy, however, can lead to erroneous predictions if the appropriate filtering of the conformer ensembles is not conducted. Here, we demonstrate how any possible selectivity can be obtained by processing the same sets of TS ensembles for a model reaction. To address the burdensome filtering task in a consistent and automated way, we introduce <i>marc</i>, a tool for the modular analysis of representative conformers that aids in avoiding human errors while minimizing the number of reoptimization computations needed to obtain correct reaction selectivity. Transition state ; Selectivity ; Transition (genetics) ; Chemistry ; Computer science ; Computational chemistry ; Nanotechnology ; Statistical physics ; Materials science ; Physics ; Catalysis ; Organic chemistry Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Complex Network Analysis Techniques
Authors: Jiayi Meng | Yamei Huang | Xinglin Wang | Yifan Liao | Huihui Zhang | Wei‐Lin Dai
Source: Catalysts (article, 2024-07-05)
Field: Materials Science — Materials Chemistry

Photocatalytic Production of Hydrogen Peroxide from Covalent-Organic-Framework-Based Materials: A Mini-Review Hydrogen peroxide (H2O2) is one of the most environmentally friendly and versatile chemical oxidizing agents, with only O2 and H2O as reaction products. It is widely used in environmental protection, industrial production, and medical fields. At present, most of the industrial production of H2O2 adopts anthraquinone oxidation, but there are shortcomings such as pollution of the environment and large energy consumption. Covalent organic frameworks (COFs) are a class of porous crystalline materials formed by organic molecular building blocks connected by covalent bonds. The ordered conjugated structure of COFs not only facilitates the absorption of light energy but also promotes the transport of excited-state electrons. Therefore, the photochemical synthesis of H2O2 from water and oxygen using photocatalysts based on COFs as a green route has attracted much attention. In this review, we provide an overview of recent studies on COFs as photocatalysts and the different mechanisms involved in the photocatalytic production of hydrogen peroxide. Then, we summarize the various strategies to improve the performance. Finally, we outline the challenges and future directions of COFs in practical applications. This review highlights the potential and application prospects of COFs in the photochemical synthesis of H2O2, aiming to provide guidance for the design of COF-based catalysts and the optimization for photocatalytic production of H2O2, in order to promote scientific development and application in this field. Hydrogen peroxide ; Photocatalysis ; Chemistry ; Hydrogen production ; Environmental chemistry ; Materials science ; Organic chemistry ; Hydrogen ; Catalysis Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Jessy Paterson | Sunanda Mitra | Yanqing Liu | M. Boukhari | Dhruv Singhal | David Lacroix | E. Hadji | A. Barski | Dimitri Tainoff | Olivier Bourgeois
Source: Applied Physics Letters (article, 2024-04-29)
Field: Materials Science — Materials Chemistry

Thermal conductivity reduction due to phonon geometrical scattering in nano-engineered epitaxial germanium Nano-engineering crystalline materials can be used to tailor their thermal properties. By adding new nanoscale phonon scattering centers and controlling their size, one can effectively decrease the phonon mean free path, hence the thermal conductivity of a fully crystalline material. In this Letter, we use the 3ω method in the temperature range of 100–300 K to experimentally report on the more than threefold reduction of the thermal conductivity of an epitaxially grown crystalline germanium thin film with embedded polydispersed crystalline Ge3Mn5 nano-inclusions with diameters ranging from 5 to 25 nm. A detailed analysis of the structure of the thin film coupled with Monte Carlo simulations of phonon transport highlights the role of the nano-inclusions volume fraction in the reduction of the phononic contribution to the thermal conductivity, in particular its temperature dependence, leading to a phonon mean free path that is set by geometrical constraints. Phonon ; Thermal conductivity ; Materials science ; Mean free path ; Germanium ; Scattering ; Phonon scattering ; Condensed matter physics ; Nano- ; Epitaxy ; Thin film ; Optoelectronics ; Nanotechnology ; Composite material ; Optics ; Silicon ; Physics Thermal properties of materials ; Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies
Authors: Juanxia He | Lihong Yang | Xingzhe Ruan | Zechun Liu | Kin Liao | Qingshan Duan | Yongzhong Zhan
Source: Polymers (review, 2024-10-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electrospun PVDF-Based Polymers for Lithium-Ion Battery Separators: A Review Lithium-ion batteries (LIBs) have been widely applied in electronic communication, transportation, aerospace, and other fields, among which separators are vital for their electrochemical stability and safety. Electrospun polyvinylidene fluoride (PVDF)-based separators have a large specific surface area, high porosity, and remarkable thermal stability, which significantly enhances the electrochemistry and safety of LIBs. First, this paper reviewed recent research hotspots and processes of electrospun PVDF-based LIB separators; then, their pivotal parameters influencing morphology, structures, and properties of separators, especially in the process of electrospinning solution preparation, electrospinning process, and post-treatment methods were summarized. Finally, the challenges of PVDF-based LIB separators were proposed and discussed, which paved the way for the application of electrospun PVDF-based separators in LIBs and the development of LIBs with high electrochemistry and security. Electrospinning ; Materials science ; Polyvinylidene fluoride ; Electrochemistry ; Porosity ; Lithium-ion battery ; Thermal stability ; Lithium (medication) ; Polymer ; Nanotechnology ; Chemical engineering ; Composite material ; Battery (electricity) ; Electrode ; Engineering ; Chemistry Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Advancements in Battery Materials