jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chao Dang | Mingyang Liu | Zhiwei Lin | Yan Wei
Source: Chemical Synthesis (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Selenium nanomaterials enabled flexible and wearable electronics Selenium (Se), as an intriguing chalcogenide semiconductor, has traditionally been used for solar energy harvesting. The recent development of nanoscience and nanotechnology has enabled a myriad of Se nanomaterials with compelling structures and unique features. Compared with other chalcogens, Se nanomaterials possess anisotropic crystalline structure, intrinsic chirality, and high reactivity, as well as unique optical, electrical, photoconductive, and piezoelectrical properties. The integration of these Se nanomaterials with technologically important materials, such as conductors and semiconductors, over flexible, bendable, stretchable, and highly curved substrates offer a new generation of Se nanomaterial-based flexible and wearable electronics. In this mini review, we survey the recent scientific and technological breakthroughs in Se nanomaterials-enabled flexible and wearable electronics. We highlight the synthesis, fabrication, morphologies, structure, and properties (optical, electrical, optoelectrical, photovoltaic, and piezoelectric) of Se nanomaterials as well as their integration into innovative functional devices that deliver higher forms of applications across smart sensing, health care, and energy domains. We conclude with a critical analysis of existing challenges and opportunities that will trigger the continued progress of the field. Nanomaterials ; Nanotechnology ; Electronics ; Wearable technology ; Materials science ; Chalcogenide ; Wearable computer ; Computer science ; Engineering ; Optoelectronics ; Electrical engineering Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; 2D Materials and Applications
Authors: Neubi Francisco Xavier | Glauco F. Bauerfeldt | Marco Sacchi
Source: ACS Applied Materials & Interfaces (article, 2023-01-26)
Field: Materials Science — Materials Chemistry

First-Principles Microkinetic Modeling Unravelling the Performance of Edge-Decorated Nanocarbons for Hydrogen Production from Methane The doping of graphitic and nanocarbon structures with nonmetal atoms allows for the tuning of surface electronic properties and the generation of new active sites, which can then be exploited for several catalytic applications. In this work, we investigate the direct conversion of methane into H<sub>2</sub> and C<sub>2</sub>H<sub><i>x</i></sub> over Klein-type zigzag graphene edges doped with nitrogen, boron, phosphorus and silicon. We combine Density Functional Theory (DFT) and microkinetic modeling to systematically investigate the reaction network and determine the most efficient edge decoration. Among the four edge-decorated nanocarbons (EDNCs) investigated, N-EDNC presented an outstanding performance for H<sub>2</sub> production at temperatures over 900 K, followed by P-EDNC, Si-EDNC and B-EDNC. The DFT and microkinetic analysis of the enhanced desorption rate of atomic hydrogen reveal the presence of an Eley-Rideal mechanism, in which P-EDNC showed higher activity for H<sub>2</sub> production in this scenario. Coke deposition resistance in the temperature range between 900 and 1500 K was evaluated, and we compared the selectivity toward H<sub>2</sub> and C<sub>2</sub>H<sub>4</sub> production. The N-EDNC and P-EDNC active sites showed strong resistance to carbon poisoning, whereas Si-EDNC showed higher propensity to regenerate its active sites at temperatures over 1100 K. This work shows that decorated EDNCs are promising metal-free catalysts for methane conversion into H<sub>2</sub> and short-length alkenes. Materials science ; Catalysis ; Hydrogen production ; Hydrogen ; Graphene ; Methane ; Chemical engineering ; Density functional theory ; Silicon ; Nanotechnology ; Computational chemistry ; Chemistry ; Organic chemistry ; Optoelectronics Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Graphene research and applications
Authors: Di Xu | Zibo Pei | Xiaojia Yang | Qing Li | Fan Zhang | Renzheng Zhu | Xuequn Cheng | Lingwei Ma
Source: Materials (review, 2023-04-26)
Field: Materials Science — Materials Chemistry

A Review of Trends in Corrosion-Resistant Structural Steels Research—From Theoretical Simulation to Data-Driven Directions This paper provides a review of models commonly used over the years in the study of microscopic models of material corrosion mechanisms, data mining methods and the corrosion-resistant performance control of structural steels. The virtual process of material corrosion is combined with experimental data to reflect the microscopic mechanism of material corrosion from a nano-scale to macro-scale, respectively. Data mining methods focus on predicting and modeling the corrosion rate and corrosion life of materials. Data-driven control of the corrosion resistance of structural steels is achieved through micro-alloying and organization structure control technology. Corrosion modeling has been used to assess the effects of alloying elements, grain size and organization purity on corrosion resistance, and to determine the contents of alloying elements. Corrosion ; Materials science ; Metallurgy ; Structural material ; Grain size Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Kristian Kříž | L.D. Schmidt | Alfred T. Andersson | Marie‐Madeleine Walz | David van der Spoel
Source: Journal of Chemical Information and Modeling (review, 2023-01-11)
Field: Materials Science — Materials Chemistry

An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation Force fields (FFs) for molecular simulation have been under development for more than half a century. As with any predictive model, rigorous testing and comparisons of models critically depends on the availability of standardized data sets and benchmarks. While such benchmarks are rather common in the fields of quantum chemistry, this is not the case for empirical FFs. That is, few benchmarks are reused to evaluate FFs, and development teams rather use their own training and test sets. Here we present an overview of currently available tests and benchmarks for computational chemistry, focusing on organic compounds, including halogens and common ions, as FFs for these are the most common ones. We argue that many of the benchmark data sets from quantum chemistry can in fact be reused for evaluating FFs, but new gas phase data is still needed for compounds containing phosphorus and sulfur in different valence states. In addition, more nonequilibrium interaction energies and forces, as well as molecular properties such as electrostatic potentials around compounds, would be beneficial. For the condensed phases there is a large body of experimental data available, and tools to utilize these data in an automated fashion are under development. If FF developers, as well as researchers in artificial intelligence, would adopt a number of these data sets, it would become easier to compare the relative strengths and weaknesses of different models and to, eventually, restore the balance in the force. Computer science ; Benchmark (surveying) ; Valence (chemistry) ; Chemistry Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Quantum, superfluid, helium dynamics
Authors: Carlotta Campalani | Davide Rigo
Source: Next Sustainability (article, 2023-03-01)
Field: Materials Science — Materials Chemistry

Continuous flow synthesis and applications of carbon dots: a mini-review Carbon dots (CDs) are gaining growing interest within the scientific community thanks to their unique properties in high value applications. Currently, major issues are their scale-up synthesis, and the control of the reaction conditions both for their production and their application. Continuous flow (CF) chemistry and technologies can be valuable solutions to overcome these problems allowing precise control over critical synthetic parameters in a reproducible and more productive way. CF synthesis can lead to nanoparticles with more easily tunable and controllable properties (i.e. narrower size distribution and higher quantum yield) compared to common batch methodologies. In addition, the small environmental impact and high efficiency of CF can pave the way to large scale production and application of the carbon nanomaterials. For instance, supercritical water is a promising reaction medium to carry out the CF synthesis of CDs in very short time. This review showcases CF procedures for the preparation of CDs, their applications in CF photocatalysis and other niche uses, and gives some ideas on future perspectives in the field. Nanotechnology ; Supercritical fluid ; Photocatalysis ; Continuous flow ; Nanomaterials ; Carbon fibers ; Scale (ratio) ; Yield (engineering) ; Materials science ; Computer science ; Process engineering ; Biochemical engineering ; Chemistry ; Physics ; Engineering ; Catalysis Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; Nanomaterials for catalytic reactions
Authors: Adriana Samide | Aurelian Dobrițescu | Cristian Tigae | Cezar Spînu | Bogdan Oprea
Source: Molecules (article, 2023-09-25)
Field: Materials Science — Materials Chemistry

Experimental and Computational Study on Inhibitory Effect and Adsorption Properties of N-Acetylcysteine Amino Acid in Acid Environment Potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) were applied to study the inhibitory effect of <i>N</i>-acetylcysteine (NAC) on corrosion inhibition of carbon steel in hydrochloric acid solution. <i>N</i>-acetylcysteine influenced the iron dissolution to a greater extent than the hydrogen evolution reaction acting as a mixed inhibitor, predominantly anodic. The charge transfer resistance (R<sub>ct</sub>) gradually increased with the inhibitor concentration. From both methods, the inhibition efficiency (IE) reached a value of 89 ± 1% and NAC adsorption followed the Temkin isotherm. The value of adsorption Gibbs energy (ΔGadso), around -35 kJ mol<sup>-1</sup>, indicated a spontaneous adsorption and mixed action mechanism, with NAC chemical adsorption prevailing over physical one. New data will be reported by the computational study, that was performed using the density functional theory (DFT) method in aqueous phase. Quantum chemical descriptors were determined by B3LYP theory level with 6-31G+(d) basis set. Metropolis Monte Carlo atomistic simulation was used to reveal the adsorption configuration and interactions between acetylcysteine molecules and the carbon steel surface. Theoretical results were consistent with the experimental data, showing that the inhibitor action mechanism consisted of mainly chemisorption of its molecules on the carbon steel surface accompanied by van der Waals forces and electrostatic interactions. Adsorption ; Chemistry ; Chemisorption ; Dielectric spectroscopy ; Density functional theory ; Gibbs free energy ; van der Waals force ; Electrochemistry ; Physical chemistry ; Hydrochloric acid ; Computational chemistry ; Inorganic chemistry ; Molecule ; Thermodynamics ; Organic chemistry ; Electrode Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Jinxiong Tao | Yuxi Liu | Jiguang Deng | Jing Lin | Zhiquan Hou | Lu Wei | Zhiwei Wang | Hongxing Dai
Source: Catalysts (article, 2023-08-29)
Field: Materials Science — Materials Chemistry

Methane Combustion over Zeolite-Supported Palladium-Based Catalysts The emission of methane leads to the increase in the methane concentration in the atmosphere, which not only wastes resources but also intensifies the greenhouse effect and brings about serious environmental problems. Catalytic combustion can completely convert methane into carbon dioxide and water at low temperatures. However, the catalytic activities of the conventional supported palladium catalysts (e.g., Pd/Al2O3 and Pd/ZrO2) are easy to decrease or the two catalysts can even be deactivated under actual harsh reaction conditions (high temperatures, steam- and sulfur dioxide-containing atmospheres, etc.). Recently, noble metal catalysts supported on zeolites with ordered pores and good thermal stability have attracted much attention. This review article summarizes the recent progress on the development and characteristics of zeolite-supported noble metal catalysts for the combustion of methane. The effects of framework structures, silica/alumina ratios, acidity, doping of alkali metals or transition metals, particle sizes and distributions, and their locations of/in the zeolites on methane combustion activity are discussed. The importance of developing high-performance catalysts under realistic operation conditions is highlighted. In addition, the related research work on catalytic methane combustion in the future is also envisioned. Methane ; Catalysis ; Catalytic combustion ; Zeolite ; Combustion ; Palladium ; Noble metal ; Materials science ; Inorganic chemistry ; Chemical engineering ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Nanomaterials for catalytic reactions
Authors: Kat Nykiel | Alejandro Strachan
Source: Scientific Data (article, 2023-11-25)
Field: Materials Science — Materials Chemistry

High-throughput density functional theory screening of double transition metal MXene precursors MXenes are an emerging class of 2D materials of interest in applications ranging from energy storage to electromagnetic shielding. MXenes are synthesized by selective etching of layered bulk MAX phases into sheets of 2D MXenes. Their chemical tunability has been significantly expanded with the successful synthesis of double transition metal MXenes. While knowledge of the structure and energetics of double transition metal MAX phases is critical to designing and optimizing new MXenes, only a small subset of these materials been explored. We present a comprehensive dataset of key properties of MAX phases obtained using density functional theory within the generalized gradient approximation exchange-correlation functionals. Energetics and structure of 8,712 MAX phases have been calculated and stored in a queryable, open database hosted at nanoHUB. Density functional theory ; Throughput ; Transition metal ; High-throughput screening ; Chemistry ; Materials science ; Computational chemistry ; Computer science ; Organic chemistry ; Biochemistry ; Catalysis MXene and MAX Phase Materials ; 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices
Authors: Viktoriia V. Torbina | M.A. Salaev | Е. А. Паукштис | Leonarda Francesca Liotta | O. V. Vodyankina
Source: International Journal of Molecular Sciences (article, 2023-10-04)
Field: Chemistry — Inorganic Chemistry

Effect of Linker Substituent Nature on Performance of Active Sites in UiO-66: Combined FT-IR and DFT Study The nature of organic linker substituents plays an important role in gas sorption and separation as well as in catalytic applications of metal-organic frameworks. Zirconium-based UiO-66 is one of the most tunable members of this class of materials. However, the prediction of its properties is still not a fully solved problem. Here, the infrared spectroscopic measurements using highly sensitive CO probe molecules, combined with DFT calculations, are used in order to characterize the performance of different acidic sites caused by the presence of different organic linker substituents. The proposed model allowed differentiation between various active sites over the UiO-66 and clarification of their behavior. The experimental IR bands related to CO adsorption can be unambiguously assigned to one type of site or another. The previously undescribed highly red-shifted band is attributed to CO adsorbed on coordinatively unsaturated zirconium sites through an O atom. The results confirm the lower and higher Lewis's acidity of coordinatively unsaturated Zr sites on linker defects in the UiO-66 structure when electron-withdrawing and electron-donating groups are, respectively, included in a terephthalate moiety, whilst the Brønsted acidity of zirconium oxo-cluster remains almost unchanged. Zirconium ; Moiety ; Linker ; Substituent ; Chemistry ; Adsorption ; Catalysis ; Metal-organic framework ; Cluster (spacecraft) ; Molecule ; Infrared spectroscopy ; Polar effect ; Inorganic chemistry ; Photochemistry ; Stereochemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Radioactive element chemistry and processing
Authors: Poulami Banerjee | Sampath Parasuram | Subodh Kumar | Suryasarathi Bose
Source: ACS Omega (article, 2023-10-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhanced Mechanical and Self-Healing Properties of Carbon Fiber-Reinforced Epoxy Laminates Using In Situ-Grown ZnO Nanorods and Thermo-Reversible Bonds Advanced hierarchical carbon fiber epoxy laminates with an engineered interface using in situ-grown ZnO nanorods on carbon fiber resulted in strong mechanical interlocking with the matrix. To further strengthen the interface, "site-specific" modification was realized by modifying the ZnO nanorods with bismaleimide (BMI), which facilitates "thermo-reversible" bonds with graphene oxide (GO) present in the matrix. The resulting laminates exhibited an improvement in flexural strength by 20% and in interlaminar shear strength (ILSS) by 28%. In order to gain a mechanistic insight, few laminates were prepared by "nonselectively" modifying the ZnO-grown carbon fiber (CF) with BMI. The "nonselectively" modified laminates showed flexural strength and ILSS improvement by 43 and 39%, respectively. The "nonselective" modification resulted in a strong improvement in mechanical properties; however, the "site-specific" modification yielded a higher self-healing efficiency (81%). Raman spectroscopy, scanning electron microscopy (SEM) micrographs, atomic force microscope (AFM) analysis, and contact angle analysis indicated a strong interaction of the modified CFs with the resin. Enhanced surface area and energy, along with a decrease in segmental molecular mobility observed from dynamic mechanical analysis, confirmed the mechanism for a better performance. Microscopic images revealed an improved interfacial behavior of the fractured samples, indicating a higher interfacial adhesion in the modified laminates. Besides mechanical properties, these laminates also showed excellent electromagnetic interference (EMI) shielding performance. The laminates with only ZnO-modified CF showed a high shielding effectiveness of -47 dB. Materials science ; Composite material ; Epoxy ; Nanorod ; Flexural strength ; Scanning electron microscope ; Raman spectroscopy ; Graphene ; Nanocomposite ; Surface modification ; Nanotechnology ; Chemical engineering Electromagnetic wave absorption materials ; Fiber-reinforced polymer composites ; Flame retardant materials and properties
Authors: Christian Jacinto | Ily Maza Mejía | Sabir Khan | Rosario López | Marı́a Del Pilar Taboada Sotomayor | Gino Picasso
Source: Biosensors (article, 2023-06-09)
Field: Chemistry — Analytical Chemistry

Using a Smartphone-Based Colorimetric Device with Molecularly Imprinted Polymer for the Quantification of Tartrazine in Soda Drinks The present study reports the development and application of a rapid, low-cost in-situ method for the quantification of tartrazine in carbonated beverages using a smartphone-based colorimetric device with molecularly imprinted polymer (MIP). The MIP was synthesized using the free radical precipitation method with acrylamide (AC) as the functional monomer, N,N'-methylenebisacrylamide (NMBA) as the cross linker, and potassium persulfate (KPS) as radical initiator. The smartphone (RadesPhone)-operated rapid analysis device proposed in this study has dimensions of 10 × 10 × 15 cm and is illuminated internally by light emitting diode (LED) lights with intensity of 170 lux. The analytical methodology involved the use of a smartphone camera to capture images of MIP at various tartrazine concentrations, and the subsequent application of the Image-J software to calculate the red, green, blue (RGB) color values and hue, saturation, value (HSV) values from these images. A multivariate calibration analysis of tartrazine in the range of 0 to 30 mg/L was performed, and the optimum working range was determined to be 0 to 20 mg/L using five principal components and a limit of detection (LOD) of 1.2 mg/L was obtained. Repeatability analysis of tartrazine solutions with concentrations of 4, 8, and 15 mg/L (<i>n</i> = 10) showed a coefficient of variation (% RSD) of less than 6%. The proposed technique was applied to the analysis of five Peruvian soda drinks and the results were compared with the UHPLC reference method. The proposed technique showed a relative error between 6% and 16% and % RSD lower than 6.3%. The results of this study demonstrate that the smartphone-based device is a suitable analytical tool that offers an on-site, cost-effective, and rapid alternative for the quantification of tartrazine in soda drinks. This color analysis device can be used in other molecularly imprinted polymer systems and offers a wide range of possibilities for the detection and quantification of compounds in various industrial and environmental matrices that generate a color change in the MIP matrix. Tartrazine ; Molecularly imprinted polymer ; Repeatability ; Chromatography ; Detection limit ; Chemistry ; Hue ; Potassium persulfate ; Analytical Chemistry (journal) ; Materials science ; Polymer ; Computer science ; Monomer ; Artificial intelligence Dye analysis and toxicity ; Biochemical Analysis and Sensing Techniques ; Advanced Chemical Sensor Technologies
Authors: Eungjin Ahn | Byung Chul Kim | Soyoung Park | Amanda L. Erwin | Suk Hyun Sung | Robert Hovden | Shyamal Mosalaganti | Uhn‐Soo Cho
Source: ACS Nano (article, 2023-03-16)
Field: Materials Science — Materials Chemistry

Batch Production of High-Quality Graphene Grids for Cryo-EM: Cryo-EM Structure of <i>Methylococcus capsulatus</i> Soluble Methane Monooxygenase Hydroxylase Cryogenic electron microscopy (cryo-EM) has become a widely used tool for determining the protein structure. Despite recent technical advances, sample preparation remains a major bottleneck for several reasons, including protein denaturation at the air-water interface, the presence of preferred orientations, nonuniform ice layers, etc. Graphene, a two-dimensional allotrope of carbon consisting of a single atomic layer, has recently gained attention as a near-ideal support film for cryo-EM that can overcome these challenges because of its superior properties, including mechanical strength and electrical conductivity. Here, we introduce a reliable, easily implemented, and reproducible method to produce 36 graphene-coated grids within 1.5 days. To demonstrate their practical application, we determined the cryo-EM structure of <i>Methylococcus capsulatus</i> soluble methane monooxygenase hydroxylase (sMMOH) at resolutions of 2.9 and 2.5 Å using Quantifoil and graphene-coated grids, respectively. We found that the graphene-coated grid has several advantages, including a smaller amount of protein required and avoiding protein denaturation at the air-water interface. By comparing the cryo-EM structure of sMMOH with its crystal structure, we identified subtle yet significant geometrical changes at the nonheme diiron center, which may better indicate the active site configuration of sMMOH in the resting/oxidized state. Graphene ; Materials science ; Denaturation (fissile materials) ; Carbon fibers ; Cryo-electron microscopy ; Nanotechnology ; Chemical engineering ; Chemistry ; Composite material Enzyme Structure and Function ; Microbial metabolism and enzyme function ; Porphyrin Metabolism and Disorders