jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Khai Jian Wong | Joel Jie Foo | Tan Ji Siang | Wee‐Jun Ong
Source: SmartMat (article, 2023-08-10)
Field: Materials Science — Materials Chemistry

Transition metal carbide‐based photocatalysts for artificial photosynthesis Abstract Transition metal carbides, including both MXene and non‐MXene metal carbides, have enjoyed a soaring reputation in recent years. Benefitting from their intriguing physical and chemical characteristics, they shine in multifarious research fields and currently, they have emerged as promising nanomaterials for photocatalysis in energy and environmental science. Herein, based on the recent theoretical research and experimental studies, a systematic and comprehensive review of the expeditious advances of metal carbides and their nano‐architectures in the flourishing arena of photocatalysis is presented. The fundamental mechanism involved in photocatalysis with metal carbides serving as semiconductors or cocatalysts is thoroughly discussed. Besides, we highlight the main synthetic strategies of MXene and non‐MXene metal carbides and unravel the structural properties of the as‐obtained metal carbides via different fabrication routes to establish and elucidate their intriguing role in ameliorating photocatalytic activity. Moreover, the state‐of‐the‐art advancements of metal carbides in diverse photocatalytic applications, including hydrogen evolution reaction, oxygen evolution reaction, overall water splitting, and carbon dioxide reduction reaction, are summarized. In particular, insights into the structure–activity relationship of metal carbide in photocatalysis are elucidated. Finally, this review concludes with the ongoing challenges and perspectives on the future directions of metal carbides in the realm of photocatalysis. Photocatalysis ; Carbide ; Materials science ; Nanotechnology ; Nanomaterials ; MXenes ; Chemistry ; Catalysis ; Metallurgy ; Organic chemistry MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; 2D Materials and Applications
Authors: Samyabrata Chatterjee | Paras | Han Hu | Monojit Chakraborty
Source: Processes (review, 2023-09-16)
Field: Materials Science — Materials Chemistry

A Review of Nano and Microscale Heat Transfer: An Experimental and Molecular Dynamics Perspective Significant progress in the development of micro and nanoscale devices has been observed for the past three decades. The thermal transportation in these small-length scales varies significantly, and it is difficult to explain the underlying physics using the pre-existing theoretical formulations. When the bulk dimension of a system is comparable to or smaller than the mean free path (MFP) of the thermal carriers, classical theories, such as Fourier’s Law of heat conduction, are unable to accurately explain the system energy dynamics. The phenomena of energy transit and conversion at the micro to nanoscale is an interesting topic of research due to the substantial changes in behavior that are documented when compared to those at the macro size. This review article is broadly divided into two parts. Initially, the recent development in the field of molecular dynamic (MD) simulations is emphasized. Classical MD simulation is such a powerful tool that provides insight into the length scales where the conventional continuum approaches cease to be valid. Several examples of recent developments in the applicability of MD simulations for micro and nanoscale thermal transportation are reviewed. However, there are certain limitations of the MD simulations where the results deviate from experimental validation due to the lack of knowledge of the appropriate force fields. Hence the experimental development of micro and nanoscale thermal transportation processes is briefly reviewed and discussed in the other section of this review article. Microscale chemistry ; Statistical physics ; Macro ; Thermal conduction ; Thermal ; Nanotechnology ; Molecular dynamics ; Perspective (graphical) ; Field (mathematics) ; Heat transfer ; Nanoscopic scale ; Physics ; Computer science ; Engineering physics ; Materials science ; Mechanics ; Thermodynamics ; Mathematics Thermal properties of materials ; Carbon Nanotubes in Composites ; Mechanical and Optical Resonators
Authors: О. А. Булавченко | З. С. Винокуров
Source: Catalysts (article, 2023-11-07)
Field: Materials Science — Materials Chemistry

In Situ X-ray Diffraction as a Basic Tool to Study Oxide and Metal Oxide Catalysts X-ray diffraction (XRD) is a standard technique that is widely applied in heterogeneous catalysis to determine phase composition, atomic structure, and size of crystallites. This review is focused on the application of in situ XRD for studying the catalysts during their “lifetime” (under synthesis, activation, operation, and deactivation conditions), limiting the objects of research to oxide and metal oxide catalysts. Also included is a brief overview of modern techniques and instruments and the latest works illustrating different aspects of this technique in catalyst research. The main conclusion is that the field of heterogeneous catalysis research would benefit substantially from the application of in situ XRD for the structural, phase, and morphological characterization of solid catalysts. Even more useful information can be obtained if XRD is combined with other techniques that are more sensitive at length scales different from that of XRD. Catalysis ; Crystallite ; Materials science ; Oxide ; In situ ; Characterization (materials science) ; Diffraction ; Chemical engineering ; Metal ; Phase (matter) ; Limiting ; Nanotechnology ; Chemistry ; Metallurgy ; Physics ; Optics ; Engineering ; Organic chemistry ; Mechanical engineering Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Pilar Alonso-Moreno | Ignacio Rodríguez | José Luis Izquierdo-García
Source: Metabolites (review, 2023-04-29)
Field: Chemistry — Spectroscopy

Benchtop NMR-Based Metabolomics: First Steps for Biomedical Application Nuclear magnetic resonance (NMR)-based metabolomics is a valuable tool for identifying biomarkers and understanding the underlying metabolic changes associated with various diseases. However, the translation of metabolomics analysis to clinical practice has been limited by the high cost and large size of traditional high-resolution NMR spectrometers. Benchtop NMR, a compact and low-cost alternative, offers the potential to overcome these limitations and facilitate the wider use of NMR-based metabolomics in clinical settings. This review summarizes the current state of benchtop NMR for clinical applications where benchtop NMR has demonstrated the ability to reproducibly detect changes in metabolite levels associated with diseases such as type 2 diabetes and tuberculosis. Benchtop NMR has been used to identify metabolic biomarkers in a range of biofluids, including urine, blood plasma and saliva. However, further research is needed to optimize the use of benchtop NMR for clinical applications and to identify additional biomarkers that can be used to monitor and manage a range of diseases. Overall, benchtop NMR has the potential to revolutionize the way metabolomics is used in clinical practice, providing a more accessible and cost-effective way to study metabolism and identify biomarkers for disease diagnosis, prognosis, and treatment. Metabolomics ; Clinical Practice ; Nuclear magnetic resonance spectroscopy ; Medicine ; Chemistry ; Chromatography Advanced NMR Techniques and Applications ; NMR spectroscopy and applications ; Metabolomics and Mass Spectrometry Studies
Authors: Wuttichai Somyanonthanakun | Agata Greszta | Alexander J. Roberts | Sirikanjana Thongmee
Source: Sustainability (article, 2023-03-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Sugarcane Bagasse-Derived Activated Carbon as a Potential Material for Lead Ions Removal from Aqueous Solution and Supercapacitor Energy Storage Application Sugarcane bagasse-based activated carbon (AC) was produced via a physical activation method using CO2, to remove lead (Pb) ions from an aqueous solution. The physical and chemical properties of ACs were examined by scanning electron micrograph (SEM), Brunauer–Emmett–Teller (BET) surface area, and Fourier-transform infrared spectroscopy (FTIR) analysis. The effect of both pH and contact time on adsorption was studied via a batch process. Based on the BET results, we have identified that BET surface area and micropore volume decreased at the highest activation temperature, while the intensity of the functional groups increased when the activation temperature was raised. The adsorption isotherms were best fitted with the Langmuir equation, which was used to describe the adsorption process and to examine the adsorption mechanisms of Pb(II) on the AC. The maximum adsorption capacity of Pb(II) was 60.24 mg g−1 with AC850. The adsorption kinetic study closely followed the pseudo-second order (R2 &gt; 0.99). AC has the potential to economically remove metal ions in the purification process of wastewater. AC850 was also utilized in the manufacture and testing of pouch cell supercapacitors to demonstrate the potential of the sugarcane bagasse family of materials in energy storage applications. The devices made with the unmodified, nonoptimized material used for Pb(II) sorption demonstrated high rate and power-energy characteristics (&gt;50% capacitance retention with 10-fold increase in current density, 10 Wh Kg−1 at 2500 W Kg−1, active material mass) but there remains a need for further optimization, particularly the removal of oxygen functionality, to enhance lifetime and specific capacitance. This work demonstrated the potential for sugarcane bagasse carbons across environmental applications. Adsorption ; Activated carbon ; Bagasse ; BET theory ; Fourier transform infrared spectroscopy ; Aqueous solution ; Sorption ; Specific surface area ; Langmuir adsorption model ; Chemical engineering ; Materials science ; Supercapacitor ; Langmuir ; Chemistry ; Response surface methodology ; Nuclear chemistry ; Capacitance ; Chromatography ; Electrode ; Pulp and paper industry ; Organic chemistry Supercapacitor Materials and Fabrication ; Electrochemical sensors and biosensors ; Adsorption and biosorption for pollutant removal
Authors: Velu Manikandan | Sea C. Min
Source: Food Science and Biotechnology (review, 2023-05-10)
Field: Materials Science — Materials Chemistry

Biofabrication of carbon quantum dots and their food packaging applications: a review Fabrication ; Nanotechnology ; Materials science ; Biofabrication ; Food packaging ; Carbon quantum dots ; Biocompatibility ; Carbon fibers ; Nanomaterials ; Quantum dot ; Chemistry ; Composite number ; Biomedical engineering ; Composite material ; Medicine ; Food science Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Zhenyu Lu | Yingying Wang | Gongke Li
Source: Biosensors (review, 2023-02-17)
Field: Materials Science — Materials Chemistry

Covalent Organic Frameworks-Based Electrochemical Sensors for Food Safety Analysis Food safety is a key issue in promoting human health and sustaining life. Food analysis is essential to prevent food components or contaminants causing foodborne-related illnesses to consumers. Electrochemical sensors have become a desirable method for food safety analysis due to their simple, accurate and rapid response. The low sensitivity and poor selectivity of electrochemical sensors working in complex food sample matrices can be overcome by coupling them with covalent organic frameworks (COFs). COFs are a kind of novel porous organic polymer formed by light elements, such as C, H, N and B, via covalent bonds. This review focuses on the recent progress in COF-based electrochemical sensors for food safety analysis. Firstly, the synthesis methods of COFs are summarized. Then, a discussion of the strategies is given to improve the electrochemistry performance of COFs. There follows a summary of the recently developed COF-based electrochemical sensors for the determination of food contaminants, including bisphenols, antibiotics, pesticides, heavy metal ions, fungal toxin and bacterium. Finally, the challenges and the future directions in this field are discussed. Food safety ; Covalent bond ; Electrochemistry ; Nanotechnology ; Biochemical engineering ; Materials science ; Chemistry ; Organic chemistry ; Food science ; Electrode ; Engineering Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Paco Laveille | Pascal Miéville | Sourav Chatterjee | Elisa Clerc | Jean-Charles Cousty | Florian de Nanteuil | Erwin Lam | Edy Mariano | Adrián Ramírez | Urielle Randrianarisoa | Keyan Villat | Christophe Copéret | Nicolai Cramer
Source: CHIMIA International Journal for Chemistry (article, 2023-03-29)
Field: Materials Science — Materials Chemistry

Swiss CAT+, a Data-driven Infrastructure for Accelerated Catalysts Discovery and Optimization The Catalysis Hub - Swiss CAT+ is a new infrastructure project funded by ETH-domain, co-headed by EPFL and ETHZ. It offers the scientific community a unique integrated technology platform combining automated and high-throughput experimentation with advanced computational data analysis to accelerate the discoveries in the field of sustainable catalytic technologies. Divided into two hubs of expertise, homogeneous catalysis at EPFL and heterogeneous catalysis at ETHZ, the platform is open to academic and private research groups. Following a multi-year investment plan, both hubs have acquired and developed several high-end robotic platforms devoted to the synthesis, characterization, and testing of large numbers of molecular and solid catalysts. The hardware is associated with a fully digitalized experimental workflow and a specific data management strategy to support closed-loop experimentation and advanced computational data analysis. Workflow ; Domain (mathematical analysis) ; Homogeneous ; Field (mathematics) ; Throughput ; Computer science ; Plan (archaeology) ; Systems engineering ; Data science ; Process management ; Engineering management ; Engineering ; Database ; Operating system Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Scientific Computing and Data Management
Authors: Yuanyuan Li | Zili Wu
Source: Catalysis Today (review, 2023-02-08)
Field: Materials Science — Materials Chemistry

A review of in situ/operando studies of heterogeneous catalytic hydrogenation of CO2 to methanol Catalysis ; X-ray absorption spectroscopy ; Methanol ; Heterogeneous catalysis ; In situ ; Chemical engineering ; Materials science ; Oxide ; Noble metal ; Chemistry ; Nanotechnology ; Absorption spectroscopy ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Leonardo Bertolucci Coelho | Daniel Torres | Vincent Vangrunderbeek | Miguel Bernal | Gian Marco Paldino | Gianluca Bontempi | Jon Ustarroz
Source: npj Materials Degradation (article, 2023-10-21)
Field: Materials Science — Metals and Alloys

Estimating pitting descriptors of 316 L stainless steel by machine learning and statistical analysis Abstract A hybrid rule-based/ML approach using linear regression and artificial neural networks (ANNs) determined pitting corrosion descriptors from high-throughput data obtained with Scanning Electrochemical Cell Microscopy (SECCM) on 316 L stainless steel. Non-parametric density estimation determined the central tendencies of the E pit /log( jpit ) and E pass /log( jpass ) distributions. Descriptors estimated using conditional mean or median curves were compared to their central tendency values, with the conditional medians providing more accurate results. Due to their lower sensitivity to high outliers, the conditional medians were more robust representations of the log( j ) vs. E distributions. An observed trend of passive range shortening with increasing testing aggressiveness was attributed to delayed stabilisation of the passive film, rather than early passivity breakdown. Outlier ; Pitting corrosion ; Range (aeronautics) ; Parametric statistics ; Sensitivity (control systems) ; Artificial neural network ; Mathematics ; Corrosion ; Statistics ; Linear regression ; Materials science ; Artificial intelligence ; Computer science ; Metallurgy ; Engineering ; Composite material ; Electronic engineering Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Non-Destructive Testing Techniques
Authors: Zhichao Zhou | Wangyuan Zhang | Tao Yu | Yongfei Li | Alena Struhařová | Marián Matejdes | Michal Slaný | Gang Chen
Source: Molecules (article, 2023-03-15)
Field: Chemistry — Analytical Chemistry

The Effect of Sodium Bentonite in the Thermo-Catalytic Reduction of Viscosity of Heavy Oils To study the synergistic catalysis of an ex situ catalyst and in situ clay in the aquathermolysis of heavy oil, in this paper, a series of bentonite-supported catechol-metal complexes were prepared, and the catalytic viscosity reduction performance in the aquathermolysis of heavy oil was investigated. Under the optimized conditions, the viscosity can be reduced by 73%, and the pour point can be lowered by 15.0 °C at most, showing the synergistic catalysis of the ex situ catalyst and in situ clay in this aquathermolytic reaction. Thermogravimetry, physical adsorption-desorption, and scanning electron microscopy were conducted to characterize the thermal stability and microstructure of the ex situ catalyst. The components of the heavy oil before and after the reaction were fully characterized. Six model compounds were used to simulate the aquathermolysis reaction process. In order to study the mechanism of viscosity reduction after the catalytic aquathermolysis reaction, the compounds were analyzed by GC-MS. It is believed that these results will be beneficial in the future for related research in this field. Bentonite ; Catalysis ; Thermogravimetry ; Chemistry ; Chemical engineering ; Desorption ; Viscosity ; Adsorption ; Thermal stability ; Organic chemistry ; Materials science ; Inorganic chemistry ; Composite material Petroleum Processing and Analysis ; Hydrocarbon exploration and reservoir analysis ; Enhanced Oil Recovery Techniques
Authors: Yafei Gao | Xuelian Li | Jeremiah E. Stevens | Hao Tang | Jeremy M. Smith
Source: Journal of the American Chemical Society (article, 2023-05-25)
Field: Chemistry — Inorganic Chemistry

Catalytic 1,3-Proton Transfer in Alkenes Enabled by Fe═NR Bond Cooperativity: A Strategy for p<i>K</i><sub>a</sub>-Dictated Regioselective Transposition of C═C Double Bonds Transition metal catalyzed alkene double bond transposition usually involves metal hydride intermediates. Despite significant advances in the design of catalysts that dictate product selectivity, control over substrate selectivity is less advanced and transition metal catalysts that selectively transpose double bonds in substrates containing multiple 1-alkene functionalities are rare. Herein, we report that the three-coordinate high spin (<i>S</i> = 2) Fe(II) imido complex [Ph<sub>2</sub>B(<sup><i>t</i></sup>BuIm)<sub>2</sub>Fe═NDipp][K(18-C-6)THF<sub>2</sub>] (<b>1-K(18-C-6)</b>) catalyzes 1,3-proton transfer from 1-alkene substrates to afford 2-alkene transposition products. Mechanistic investigations involving kinetics, competition, and isotope labeling studies, supported by experimentally calibrated DFT computations, strongly support an unusual nonhydridic mechanism for alkene transposition that is enabled by the cooperative action of the iron center and basic imido ligand. As dictated by the p<i>K</i><sub>a</sub> of the allylic protons, this catalyst enables the regioselective transposition of C═C double bonds in substrates containing multiple 1-alkenes. The high spin (<i>S</i> = 2) state of the complex allows a wide scope of functional groups to be tolerated, including those that are typical catalyst poisons, such as amines, <i>N</i>-heterocycles, and phosphines. These results demonstrate a new strategy for metal-catalyzed alkene transposition with predictable substrate regioselectivity. Alkene ; Chemistry ; Regioselectivity ; Catalysis ; Double bond ; Allylic rearrangement ; Combinatorial chemistry ; Medicinal chemistry ; Stereochemistry ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Metal-Catalyzed Oxygenation Mechanisms ; Catalytic C–H Functionalization Methods
Authors: Kazem Reza Kashyzadeh | Nima Amiri | Erfan Maleki | Okan Ünal
Source: Journal of Marine Science and Engineering (review, 2023-02-28)
Field: Materials Science — Biomaterials

A Critical Review on Improving the Fatigue Life and Corrosion Properties of Magnesium Alloys via the Technique of Adding Different Elements Magnesium is the eighth-most abundant element in the world and its alloys have a widespread application in various industries such as electronic and transport (i.e., air, land, and sea) engineering, due to their significant mechanical properties, excellent machinability, high strength to weight ratios, and low cost. Although monolithic Mg metal is known as the lightest industrial metal (magnesium density is 30% less than the density of the aluminum, and this unique property increases the attractiveness of its usage in the transportation industry), one of the significant limitations of magnesium, which affects on its applications in various industries, is very high reactivity of this metal (magnesium with an electronegativity of 31.1 can give electrons to almost all metals and corrodes quickly). To overcome this problem, scholars are trying to produce magnesium (Mg) alloys that are more resistant to a variety of loads and environmental conditions. In this regard, Mg alloys include well-known materials such as aluminum (Al), Zinc (Zn), Manganese (Mn), Silicon (Si), and Copper (Cu), etc., and their amount directly affects the properties of final products. In the present review paper, the authors attempted to present the latest achievements, methods, and influential factors (finish-rolling, pore defects, pH value, microstructure, and manufacturing processes, etc.) on the fatigue life and corrosion resistance of most significant Mg alloys, including AM50, AM60, AZ31, AZ61, AZ80, AZ91, ZK60, and WE43, under various conditions. The summarized results and practical hints presented in this paper can be very useful to enhance the reliability and quality of Mg-made structures. Magnesium ; Materials science ; Corrosion ; Metallurgy ; Microstructure ; Aluminium ; Machinability Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Aluminum Alloy Microstructure Properties