jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chengtao Wang | Lujie Liu | Hangjie Li | Liang Wang | Feng‐Shou Xiao
Source: Matter (article, 2023-09-01)
Field: Materials Science — Materials Chemistry

Hydrophobic catalysts for syngas conversion Syngas ; Catalysis ; Dimethyl ether ; Chemical engineering ; Adsorption ; Methane ; Desorption ; Wetting ; Chemistry ; Syngas to gasoline plus ; Materials science ; Organic chemistry ; Hydrogen production ; Steam reforming Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; CO2 Reduction Techniques and Catalysts
Authors: Seong Cheon Kim | Siyoung Q. Choi | Jeasung Park
Source: Nanomaterials (article, 2023-06-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Asymmetric Supercapacitors Using Porous Carbons and Iron Oxide Electrodes Derived from a Single Fe Metal-Organic Framework (MIL-100 (Fe)) MOF-derived carbon (MDC) and metal oxide (MDMO) are superior materials for supercapacitor electrodes due to their high specific capacitances, which can be attributed to their high porosity, specific surface area (SSA), and pore volume. To improve the electrochemical performance, the environmentally friendly and industrially producible MIL-100 (Fe) was prepared using three different Fe sources through hydrothermal synthesis. MDC-A with micro- and mesopores and MDC-B with micropores were synthesized through carbonization and an HCl washing process, and MDMO (α-Fe<sub>2</sub>O<sub>3</sub>) was obtained by a simple sintering in air. The electrochemical properties in a three-electrode system using a 6 M KOH electrolyte were investigated. These novel MDC and MDMO were applied to an asymmetric supercapacitor (ASC) system to overcome the disadvantages of traditional supercapacitors, enhancing energy density, power density, and cyclic performance. High SSA materials (MDC-A nitrate and MDMO iron) were selected for negative and positive electrode material to fabricate ASC with KOH/PVP gel electrolyte. As-fabricated ASC resulted in high specific capacitance 127.4 Fg<sup>-1</sup> at 0.1 Ag<sup>-1</sup> and 48.0 Fg<sup>-1</sup> at 3 Ag<sup>-1</sup>, respectively, and delivered superior energy density (25.5 Wh/kg) at a power density 60 W/kg. The charging/discharging cycling test was also conducted, indicating 90.1% stability after 5000 cycles. These results indicate that ASC with MDC and MDMO derived from MIL-100 (Fe) has promising potential in high-performance energy storage devices. Supercapacitor ; Materials science ; Hydrothermal carbonization ; Electrolyte ; Chemical engineering ; Mesoporous material ; Electrochemistry ; Electrode ; Oxide ; Capacitance ; Sintering ; Carbonization ; Porosity ; Power density ; Carbon fibers ; Nanotechnology ; Composite material ; Metallurgy ; Scanning electron microscope ; Chemistry ; Organic chemistry Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Advancements in Battery Materials
Authors: Alia Baroudi | M.C. Garcı́a-Payo | M. Khayet
Source: Polymers (article, 2023-06-24)
Field: Materials Science — Biomaterials

Chitosan-Based Composite Membranes with Different Biocompatible Metal Oxide Nanoparticles: Physicochemical Properties and Drug-Release Study Chitosan (CS) composite membranes were prepared using different biocompatible metal oxide nanoparticles (NPs): titanium dioxide (TiO<sub>2</sub>); iron oxide (Fe<sub>3</sub>O<sub>4</sub>); and aluminum oxide (Al<sub>2</sub>O<sub>3</sub>). For each nanoparticle, the CS-based composite membranes were prepared with two NPs contents in the CS solution, high (H) and low (L) NPs concentrations. To establish both concentrations, the NPs saturation point in the CS polymeric matrix was determined. The influence of NP concentrations on the physicochemical properties of the CS films was assessed. The prepared CS membranes were characterized with different techniques, such as X-ray diffraction (XRD), scanning electron microscopy (SEM), and zeta potential. It was found that the addition of NPs in the CS matrix improved both swelling and mechanical properties. Nanocomposite CS membranes could be prepared using Al<sub>2</sub>O<sub>3</sub> NPs. Swelling experiments revealed different pH-sensitive mechanisms, which might be beneficial in biomedical applications since solute permeation through CS-based composite membranes could be controlled by adjusting environmental conditions. When aspirin transport (ASA) through the prepared membranes was carried out in different release media, SGF (simulating gastric fluid) and SIF (simulating intestinal fluid without enzymes), it was observed that the Fickian diffusion coefficient (<i>D</i>) was conditioned by the pH of the release solution. In SGIT (simulating gastrointestinal transit) medium, a transition time (<i>t<sub>trans</sub></i>) was detected due to the shrinkage of the CS polymeric chains, and the drug release depended not only on the Fickian's diffusion but also on the shrinkage of the biopolymer, obeying Peppas and Sahlin equation. Membrane ; Chitosan ; Materials science ; Permeation ; Chemical engineering ; Swelling ; Nanoparticle ; Nanocomposite ; Biopolymer ; Oxide ; Scanning electron microscope ; Nuclear chemistry ; Chemistry ; Composite material ; Nanotechnology ; Polymer Nanocomposite Films for Food Packaging ; Advanced Drug Delivery Systems ; Polymer Surface Interaction Studies
Authors: Arunima Verma | Rajeev Gupta | Ajay Singh Verma | Tanuj Kumar
Source: ECS Journal of Solid State Science and Technology (article, 2023-03-24)
Field: Materials Science — Polymers and Plastics

Review—Recent Advances and Challenges of Conducting Polymer-Metal Nanocomposites for the Detection of Industrial Waste Gases Due to global industrialization, monitoring the number of gases and volatile compounds in the environment greatly affects sustainable human development. Since the 1970s, gas sensors have been used to find harmful gases and gas leaks and to measure humidity and the atmosphere’s composition. Designing small, portable gas/vapor sensors with fast response, reversibility, selectivity, and sensitivity has been difficult. In a similar way, advances in nanotechnology have led scientists to make nanosensors. The development of sensors from traditional semiconductors, solid electrolytes, insulators, metals, etc. However, advances in sensor technology based on conducting polymers have opened up a new way of sensing by making it possible to find chemical/water vapors and industrial waste gases even in complex environments. On the other hand, metal-based sensors were found to be good at detecting industrial waste gases. This review summarizes the work on conducting polymers and metal-based sensors for detecting ammonia, alcohol, chloroform, humidity, industrial waste gases, and other things. The shortcomings and future improvements in the sensing performance of conducting polymer sensors are discussed additionally in this literature review. Materials science ; Nanosensor ; Nanotechnology ; Industrial gas ; Process engineering ; Environmental science ; Waste management ; Mechanical engineering ; Engineering Conducting polymers and applications ; Analytical Chemistry and Sensors ; Advanced Chemical Sensor Technologies
Authors: Frédéric Dumur
Source: Catalysts (article, 2023-02-28)
Field: Chemistry — Organic Chemistry

Recent Advances on Furan-Based Visible Light Photoinitiators of Polymerization Photopolymerization is an active research field enabling to polymerize in greener conditions than that performed with traditional thermal polymerization. At present, a great deal of effort is devoted to developing visible light photoinitiating systems. Indeed, the traditional UV photoinitiating systems are currently the focus of numerous safety concerns so alternatives to UV light are being actively researched. However, visible light photons are less energetic than UV photons so the reactivity of the photoinitiating systems should be improved to address this issue. In this field, furane constitutes an interesting candidate for the design of photocatalysts of polymerization due to its low cost and its easy chemical modification. In this review, an overview concerning the design of furane-based photoinitiators is provided. Comparisons with reference systems are also established to demonstrate evidence of the interest of these photoinitiators in innovative structures. Photopolymer ; Polymerization ; Photoinitiator ; Visible spectrum ; Photochemistry ; Nanotechnology ; Materials science ; Chemistry ; Polymer ; Optoelectronics ; Organic chemistry ; Monomer Photopolymerization techniques and applications ; Dental materials and restorations ; Advanced Polymer Synthesis and Characterization
Authors: Junaid Khan | Murefah mana Al‐Anazy | El Sayed Yousef | Debajit Datta | Ramesh Sharma | A. J. A. Moayad
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Comprehensive analysis of novel cubic HgCrO<sub>3</sub> perovskite: a first principles, structural, thermodynamic, and magnetic properties study for spintronic applications The main goal of modern manufacturing is to create products that are affordable, eco-friendly, and energy-efficient. With a focus on HgCrO<sub>3</sub>, this study sought to discover molecules that meet these requirements. The structural, electrical, thermodynamic, and transport properties of the material were investigated using Wien2K, a full-potential, linearized augmented plane wave program (FP LAPW). Utilizing the generalised gradient approximation (GGA) and lattice constants that have previously produced excellent theoretical and practical findings, structural optimization was carried out. Calculated HgCrO<sub>3</sub> magnetic characteristics show that the Cr and Hg atoms are the main contributors to magnetism. Over a temperature range of 0-1200 K and a pressure range of 0-196 GPa, thermodynamic characteristics were evaluated. The thermoelectric properties of HgCrO<sub>3</sub> were evaluated using the Boltzmann transport method provided by the BoltzTrap program. This analysis revealed that at room temperature, the figures of merit (<i>ZT</i>) values for HgCrO<sub>3</sub> were nearly equal to one. A <i>ZT</i> value close to one indicates that a material has excellent thermoelectric properties and can efficiently convert heat into electricity or <i>vice versa</i>. This investigation highlights the promising thermoelectric capabilities of HgCrO<sub>3</sub>, which could contribute to more sustainable and energy-efficient technologies in the future. Spintronics ; Materials science ; Perovskite (structure) ; Ferromagnetism ; Condensed matter physics ; Nanotechnology ; Chemical physics ; Crystallography ; Chemistry ; Physics Heusler alloys: electronic and magnetic properties ; Multiferroics and related materials ; Magnetic and transport properties of perovskites and related materials
Authors: Guyang Peng | Lei Hu | Wanbo Qu | Chenglong Zhang | Shurong Li | Ziyu Liu | Juncheng Liu | Shengwu Guo | Yu Xiao | Zhibin Gao | Zhen Zhang | Yang Zhang | Haijun Wu | Stephen J. Pennycook | Jun Sun | Xiangdong Ding
Source: Interdisciplinary materials (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Structural‐functional unit ordering for high‐performance electron‐correlated materials Abstract Electron‐correlated materials have been drawing ever‐increasing attention due to their fascinating physical behaviors and extensive application scenarios. In this review, a new method for material research and design (R&amp;D), named structural‐functional unit ordering (SFU ordering), which is presented, overcomes the shortcomings—for example, the limitation of finite chemical elements and long R&amp;D circle‐of conventional strategy and thus provides guidance for the design of these high‐performance functional materials on demand. Meanwhile, with the development of material characterization technologies, SFUs of different scales and types can be directly observed, which, moreover, regulate the corresponding orderings. The review, starts with an introduction of the profile for SFU ordering and the synergistic effect between SFUs. Then, studies on several new high‐performance electronic‐correlated materials, for example, a ferromagnetic semiconductor with local spin, ferromagnetic metals with spin topologies, ferroelectric thin films with polar topologies, piezoelectric thin films with nanopillars enclosed by charged boundaries, thermoelectric materials with local ferromagnetic nanoparticles and topotactic phase transformation with conducting nanofilaments are stated in detail one by one. The vital aspect is the breaking of local symmetry, the construction, the structure, of SFUs and their orderings existing or theoretically existing, together with the enhanced/new performance. All in all, the main comments of the review tend to the remaining challenges, promising design approaches for the SFUs, and their orderings for high‐performance functional materials. Nanopillar ; Ferromagnetism ; Piezoelectricity ; Characterization (materials science) ; Materials science ; Symmetry (geometry) ; Material Design ; Ferroelectricity ; Unit (ring theory) ; Nanotechnology ; Topology (electrical circuits) ; Computer science ; Condensed matter physics ; Physics ; Mathematics ; Optoelectronics ; Nanostructure ; Geometry ; Composite material Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Perovskite Materials and Applications
Authors: Shengxiang Wu | Matthew Sheldon
Source: Annual Review of Physical Chemistry (review, 2023-02-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mechanisms of Photothermalization in Plasmonic Nanostructures: Insights into the Steady State Localized surface plasmon resonances (LSPRs) in metallic nanostructures result in subwavelength optical confinement that enhances light-matter interactions, for example, aiding the sensitivity of surface spectroscopies. The dissipation of surface plasmons as electronic and vibrational excitations sets the limit for field confinement but also provides opportunities for photochemistry, photocatalysis, and photothermal heating. Optimization for either goal requires a deeper understanding of this photothermalization process. In this review, we focus on recent insights into the physics and dynamics governing photothermalization of LSPRs in metallic nanostructures, emphasizing comparisons between the steady-state behavior and ultrafast time-resolved studies. The differences between these regimes inform how to best optimize plasmonic systems for applications under relatively low-intensity, continuous illumination (e.g., sunlight). Plasmon ; Photothermal therapy ; Ultrashort pulse ; Nanostructure ; Materials science ; Nanotechnology ; Surface plasmon ; Chemical physics ; Optoelectronics ; Physics ; Optics ; Laser Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research
Authors: Esther Sánchez‐Tirado | Paloma Yáñez‐Sedeño | José M. Pingarrón
Source: Micromachines (review, 2023-09-07)
Field: Materials Science — Materials Chemistry

Carbon-Based Enzyme Mimetics for Electrochemical Biosensing Natural enzymes are used as special reagents for the preparation of electrochemical (bio)sensors due to their ability to catalyze processes, improving the selectivity of detection. However, some drawbacks, such as denaturation in harsh experimental conditions and their rapid de- gradation, as well as the high cost and difficulties in recycling them, restrict their practical applications. Nowadays, the use of artificial enzymes, mostly based on nanomaterials, mimicking the functions of natural products, has been growing. These so-called nanozymes present several advantages over natural enzymes, such as enhanced stability, low cost, easy production, and rapid activity. These outstanding features are responsible for their widespread use in areas such as catalysis, energy, imaging, sensing, or biomedicine. These materials can be divided into two main groups: metal and carbon-based nanozymes. The latter provides additional advantages compared to metal nanozymes, i.e., stable and tuneable activity and good biocompatibility, mimicking enzyme activities such as those of peroxidase, catalase, oxidase, superoxide dismutase, nuclease, or phosphatase. In this review article, we have focused on the use of carbon-based nanozymes for the preparation of electrochemical (bio)sensors. The main features of the most recent applications have been revised and illustrated with examples selected from the literature over the last four years (since 2020). Nanotechnology ; Biosensor ; Nanomaterials ; Chemistry ; Materials science ; Combinatorial chemistry Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques
Authors: Khaled Younes | Yahya Kharboutly | Mayssara Antar | Hamdi Chaouk | Emil Obeid | Omar Mouhtady | Mahmoud Abu-samha | Jalal Halwani | Nimer Murshid
Source: Gels (article, 2023-04-12)
Field: Chemistry — Spectroscopy

Application of Unsupervised Learning for the Evaluation of Aerogels’ Efficiency towards Dye Removal—A Principal Component Analysis (PCA) Approach Water scarcity is a growing global issue, particularly in areas with limited freshwater sources, urging for sustainable water management practices to insure equitable access for all people. One way to address this problem is to implement advanced methods for treating existing contaminated water to offer more clean water. Adsorption through membranes technology is an important water treatment technique, and nanocellulose (NC)-, chitosan (CS)-, and graphene (G)- based aerogels are considered good adsorbents. To estimate the efficiency of dye removal for the mentioned aerogels, we intend to use an unsupervised machine learning approach known as "Principal Component Analysis". PCA showed that the chitosan-based ones have the lowest regeneration efficiencies, along with a moderate number of regenerations. NC2, NC9, and G5 are preferred where there is high adsorption energy to the membrane, and high porosities could be tolerated, but this allows lower removal efficiencies of dye contaminants. NC3, NC5, NC6, and NC11 have high removal efficiencies even with low porosities and surface area. In brief, PCA presents a powerful tool to unravel the efficiency of aerogels towards dye removal. Hence, several conditions need to be considered when employing or even manufacturing the investigated aerogels. Principal component analysis ; Adsorption ; Nanocellulose ; Chitosan ; Membrane ; Process engineering ; Computer science ; Chemical engineering ; Materials science ; Environmental science ; Pulp and paper industry ; Artificial intelligence ; Chemistry ; Cellulose ; Engineering ; Organic chemistry Aerogels and thermal insulation ; Advanced Photocatalysis Techniques ; Adsorption and biosorption for pollutant removal
Authors: Mohammadreza Izadifar | Nicolas Castrillon Valencia | Peng Xiao | Neven Ukrainczyk | Eduardus Koenders
Source: Materials (article, 2023-02-24)
Field: Materials Science — Ceramics and Composites

3D Off-Lattice Coarse-Grained Monte Carlo Simulations for Nucleation of Alkaline Aluminosilicate Gels This work presents a 3D off-lattice coarse-grained Monte Carlo (CGMC) approach to simulate the nucleation of alkaline aluminosilicate gels, their nanostructure particle size, and their pore size distribution. In this model, four monomer species are coarse-grained with different particle sizes. The novelty is extending the previous on-lattice approach from White et al. (2012 and 2020) by implementing a full off-lattice numerical implementation to consider tetrahedral geometrical constraints when aggregating the particles into clusters. Aggregation of the dissolved silicate and aluminate monomers was simulated until reaching the equilibrium condition of 16.46% and 17.04% in particle number, respectively. The cluster size formation was analyzed as a function of iteration step evolution. The obtained equilibrated nano-structure was digitized to obtain the pore size distribution and this was compared with the on-lattice CGMC and measurement results from White et al. The observed difference highlighted the importance of the developed off-lattice CGMC approach to better describe the nanostructure of aluminosilicate gels. Aluminosilicate ; Nucleation ; Monte Carlo method ; Materials science ; Lattice (music) ; Sodium aluminosilicate ; Particle size ; Chemical physics ; Mineralogy ; Thermodynamics ; Chemistry ; Physical chemistry ; Physics ; Mathematics Advanced ceramic materials synthesis ; Mesoporous Materials and Catalysis ; Aerogels and thermal insulation
Authors: Justin L. Neill | Luca Evangelisti | Brooks H. Pate
Source: Analytical Science Advances (review, 2023-06-14)
Field: Chemistry — Spectroscopy

Analysis of isomeric mixtures by molecular rotational resonance spectroscopy Recent developments in molecular rotational resonance (MRR) spectroscopy that have enabled its use as an analytical technique for the precise determination of molecular structure are reviewed. In particular, its use in the differentiation of isomeric compounds-including regioisomers, stereoisomers and isotopic variants-is discussed. When a mixture of isomers, such as resulting from a chemical reaction, is analyzed, it is highly desired to be able to unambiguously identify the structures of each of the components present, as well as quantify them, without requiring complex sample preparation or reference standards. MRR offers unique capabilities for addressing this analytical challenge, owing to two factors: its high sensitivity to a molecule's structure and its high spectral resolution, allowing mixtures to be resolved without separation of components. This review introduces core theoretical principles, an introduction to MRR instrumentation and the methods by which spectra can be interpreted with the aid of computational chemistry to correlate the observed patterns to molecular structures. Recent articles are discussed in which this technique was applied to help chemists complete challenging isomer analyses. Developments in the use of MRR for chiral analysis and in the measurement of isotopically labeled compounds are also highlighted. Structural isomer ; Molecule ; Chemistry ; Spectroscopy ; Molecular spectroscopy ; Instrumentation (computer programming) ; Nuclear magnetic resonance spectroscopy ; Resolution (logic) ; Analytical technique ; Computational chemistry ; Computer science ; Organic chemistry ; Physics Molecular Spectroscopy and Structure ; Advanced Chemical Physics Studies ; Spectroscopy and Laser Applications
Authors: Adnan Mujahid | Adeel Afzal | Franz L. Dickert
Source: Sensors (article, 2023-08-27)
Field: Chemistry — Analytical Chemistry

Transitioning from Supramolecular Chemistry to Molecularly Imprinted Polymers in Chemical Sensing This perspective article focuses on the overwhelming significance of molecular recognition in biological processes and its emulation in synthetic molecules and polymers for chemical sensing. The historical journey, from early investigations into enzyme catalysis and antibody-antigen interactions to Nobel Prize-winning breakthroughs in supramolecular chemistry, emphasizes the development of tailored molecular recognition materials. The discovery of supramolecular chemistry and molecular imprinting, as a versatile method for mimicking biological recognition, is discussed. The ability of supramolecular structures to develop selective host-guest interactions and the flexible design of molecularly imprinted polymers (MIPs) are highlighted, discussing their applications in chemical sensing. MIPs, mimicking the selectivity of natural receptors, offer advantages like rapid synthesis and cost-effectiveness. Finally, addressing major challenges in the field, this article summarizes the advancement of molecular recognition-based systems for chemical sensing and their transformative potential. Molecularly imprinted polymer ; Supramolecular chemistry ; Chemistry ; Nanotechnology ; Supramolecular polymers ; Polymer ; Combinatorial chemistry ; Materials science ; Molecule ; Organic chemistry ; Catalysis ; Selectivity Analytical chemistry methods development ; Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Sensors