jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Michelle G. Barsukov | Cody L. Ritt | Igor Barsukov | Eva M. Syth | Menachem Elimelech
Source: Carbon (article, 2023-03-31)
Field: Materials Science — Materials Chemistry

Influence of graphite geography on the yield of mechanically exfoliated few-layer graphene Graphite ; Graphene ; Exfoliation joint ; Materials science ; Yield (engineering) ; Nanotechnology ; Composite material ; Mineralogy ; Chemical engineering ; Chemistry Graphene research and applications ; Advancements in Battery Materials ; Graphite, nuclear technology, radiation studies
Authors: Raksan Ko | Dong Hyun Lee | Hocheon Yoo
Source: Coatings (review, 2023-08-03)
Field: Materials Science — Materials Chemistry

Annealing and Doping Effects on Transition Metal Dichalcogenides—Based Devices: A Review Transition metal dichalcogenides (TMDC) have been considered promising electronic materials in recent years. Annealing and chemical doping are two core processes used in manufacturing electronic devices to modify properties and improve device performance, where annealing enhances crystal quality, reduces defects, and enhances carrier mobility, while chemical doping modifies conductivity and introduces new energy levels within the bandgap. In this study, we investigate the annealing effects of various types of dopants, time, and ambient conditions on the diverse material properties of TMDCs, including crystal structure quality, defect density, carrier mobility, electronic properties, and energy levels within the bandgap. Materials science ; Dopant ; Annealing (glass) ; Doping ; Band gap ; Transition metal ; Electron mobility ; Conductivity ; Nanotechnology ; Electrical resistivity and conductivity ; Optoelectronics ; Metallurgy ; Chemistry ; Physical chemistry ; Electrical engineering ; Catalysis 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Aaron R. Finney | Matteo Salvalaglio
Source: Faraday Discussions (article, 2023-07-22)
Field: Chemistry — Electrochemistry

Properties of aqueous electrolyte solutions at carbon electrodes: effects of concentration and surface charge on solution structure, ion clustering and thermodynamics in the electric double layer Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal solutions at surfaces, however, is particularly challenging. Here, we use Constant Chemical Potential Molecular Dynamics (C<i>μ</i>MD) simulations to gain insight into aqueous NaCl solutions in contact with graphite surfaces at high concentrations and under the effect of applied surface charges: conditions where mean-field theories describing interfaces cannot (typically) be reliably applied. We discover an asymmetric effect of surface charge on the electric double layer structure and resulting thermodynamic properties, which can be explained by considering the affinity of the surface for cations and anions and the cooperative adsorption of ions that occurs at higher concentrations. We characterise how the sign of the surface charge affects ion densities and water structure in the double layer and how the capacitance of the interface-a function of the electric potential drop across the double layer-is largely insensitive to the bulk solution concentration. Notably, we find that negatively charged graphite surfaces induce an increase in the size and concentration of extended liquid-like ion clusters confined to the double layer. Finally, we discuss how concentration and surface charge affect the activity coefficients of ions and water at the interface, demonstrating how electric fields in this region should be explicitly considered when characterising the thermodynamics of both solute and solvent at the solid/liquid interface. Electrolyte ; Chemical physics ; Ion ; Aqueous solution ; Chemistry ; Electric field ; Surface charge ; Adsorption ; Graphite ; Molecular dynamics ; Double layer (biology) ; Charge density ; Thermodynamics ; Electrode ; Layer (electronics) ; Physical chemistry ; Computational chemistry ; Organic chemistry Electrochemical Analysis and Applications ; Spectroscopy and Quantum Chemical Studies ; Electrostatics and Colloid Interactions
Authors: Anna V. Nartova | Ren I. Kvon | Larisa M. Kovtunova | Ivan V. Skovpin | Igor V. Koptyug | V. I. Bukhtiyarov
Source: International Journal of Molecular Sciences (article, 2023-10-27)
Field: Chemistry — Spectroscopy

XPS and HR TEM Elucidation of the Diversity of Titania-Supported Single-Site Ir Catalyst Performance in Spin-Selective Propene Hydrogenation Immobilized [Ir(COD)Cl]<sub>2</sub>-Linker/TiO<sub>2</sub> catalysts with linkers containing Py, P(Ph)<sub>2</sub> and N(CH<sub>3</sub>)<sub>2</sub> functional groups were prepared. The catalysts were tested via propene hydrogenation with parahydrogen in a temperature range from 40 °C to 120 °C which was monitored via NMR. The catalytic behavior of [Ir(COD)Cl]<sub>2</sub>-Linker/TiO<sub>2</sub> is explained on the basis of quantitative and qualitative XPS data analysis performed for the catalysts before and after the reaction at 120 °C. It is shown that the temperature dependence of propene conversion and the enhancement of the NMR signal are explained via a combination of the stabilities of both the linker and immobilized [Ir(COD)Cl]<sub>2</sub> complex. It is demonstrated that the N(CH<sub>3</sub>)<sub>2</sub>-linker is the most stable at the surface of TiO<sub>2</sub> under used reaction conditions. As a result, only this sample shows a rise in the enhancement of the NMR signal in the 100-120 °C temperature range. Propene ; Catalysis ; Linker ; X-ray photoelectron spectroscopy ; Chemistry ; Photochemistry ; Reactivity (psychology) ; Atmospheric temperature range ; Proton NMR ; Organic chemistry ; Chemical engineering Advanced NMR Techniques and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis
Authors: Erik Biehler | Qui Quach | Tarek M. Abdel‐Fattah
Source: ECS Journal of Solid State Science and Technology (article, 2023-07-31)
Field: Materials Science — Materials Chemistry

Screening Study of Different Carbon-Based Materials for Hydrogen Storage In this study, the hydrogen uptake of five carbon-based materials; graphite flakes (GF), graphene oxide (GO), graphene, multi-walled carbon nanotubes (MWCNT), activated carbon, mesoporous carbon and carbon microspheres (CMS) was explored. The characteristic techniques used to confirm the materials included Powder X-ray Diffraction (PXRD), Attenuated Total Reflection (ATR) Fourier transform infrared (FTIR) spectroscopy, Transmission Electron Microscopy (TEM) and Scanning Electron Microscopy (SEM). Nitrogen adsorption isotherms, BET surface area and pore size distributions were measured at liquid nitrogen temperature (77 K). The hydrogen storage capacity was studied at constant temperature, 77 K and pressure from ambient pressure up to 1 bar. This study found that mesoporous carbon had the highest percentage of hydrogen uptake (18%), while activated carbon had the lowest percentage of hydrogen uptake (2%). Materials science ; Graphene ; Hydrogen storage ; Scanning electron microscope ; Carbon fibers ; Fourier transform infrared spectroscopy ; Hydrogen ; Adsorption ; Graphite ; Transmission electron microscopy ; Graphite oxide ; Chemical engineering ; Carbon nanotube ; Mesoporous material ; BET theory ; Activated carbon ; Carbide-derived carbon ; Nanotechnology ; Carbon nanofiber ; Composite number ; Composite material ; Organic chemistry ; Chemistry ; Catalysis Graphene research and applications ; Hydrogen Storage and Materials ; Advancements in Battery Materials
Authors: Mohammadtaghi Vakili | Petr Koutnı́k | Jan Kohout
Source: Materials (review, 2023-11-05)
Field: Materials Science — Materials Chemistry

Corrosion by Polythionic Acid in the Oil and Gas Sector: A Brief Overview Polythionic acid (PTA) corrosion is a significant challenge in the refinery industry, leading to equipment degradation, safety risks, and costly maintenance. This paper comprehensively investigates the origin, progression, mechanism, and impact of PTA corrosion on various components within refinery operations. Special attention is afforded to the susceptibility of austenitic stainless steels and nickel-based alloys to PTA corrosion and the key factors influencing its occurrence. Practical strategies and methods for mitigating and preventing PTA corrosion are also explored. This paper underscores the importance of understanding PTA corrosion and implementing proactive measures to safeguard the integrity and efficiency of refinery infrastructure. Refinery ; Corrosion ; Oil refinery ; Safeguard ; Waste management ; Metallurgy ; Materials science ; Environmental science ; Engineering ; Business Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Concrete Corrosion and Durability
Authors: Marius D. R. Lutz | Sven Roediger | Miguel A. Rivero‐Crespo | Bill Morandi
Source: Journal of the American Chemical Society (article, 2023-11-30)
Field: Chemistry — Inorganic Chemistry

Mechanistic Investigation of the Rhodium-Catalyzed Transfer Hydroarylation Reaction Involving Reversible C–C Bond Activation Carbon-carbon (C-C) bonds are ubiquitous but are among the least reactive bonds in organic chemistry. Recently, catalytic approaches to activate C-C bonds by transition metals have demonstrated the synthetic potential of directly reorganizing the skeleton of small molecules. However, these approaches are usually restricted to strained molecules or rely on directing groups, limiting their broader impact. We report a detailed mechanistic study of a rare example of catalytic C-C bond cleavage of unstrained alcohols that enables reversible ketone transfer hydroarylation under Rh-catalysis. Combined insight from kinetic analysis, in situ nuclear magnetic resonance (NMR) monitoring, and density functional theory (DFT) calculations supports a symmetric catalytic cycle, including a key reversible β-carbon elimination event. In addition, we provide evidence regarding the turnover-limiting step, the catalyst resting state, and the role of the sterically encumbered NHC ligand. The study further led to an improved catalytic system with the discovery of two air-stable precatalysts that showed higher activity for the transformation in comparison to the original conditions. Chemistry ; Catalysis ; Steric effects ; Catalytic cycle ; Rhodium ; Ketone ; Molecule ; Ligand (biochemistry) ; Bond cleavage ; Photochemistry ; Combinatorial chemistry ; Stereochemistry ; Computational chemistry ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions
Authors: Zhimin Gong | Shixiang Gao | Kun Lü | René Hübner | Changzhu Wu
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2023-12-04)
Field: Materials Science — Materials Chemistry

Recyclable pickering emulsions for enzymatic phenol degradation of oily wastewater Enzymatic degradation offers a sustainable solution for waterborne phenolic pollutants. However, its application within industrial, non-aqueous contexts — particularly in mitigating phenolic contaminants in oily wastewater — remains significantly challenging. To address this challenge, the present study exploits the potential of Fe3O4@PDA nanoparticles to form oil-in-water Pickering emulsions for the enzymatic degradation process. The uniform stability of the prepared emulsion, with droplet sizes under 5 μm, protects enzyme activity and expands the water-oil interfacial area, leading to an enhancement in the efficiency of horseradish peroxidase (HRP) catalytic degradation. The application of this emulsion resulted in a substantial increase in the degradation rate of phenol, achieving 100% within 30 min as opposed to an only 13.6% without it. The study also highlights the excellent stability, reusability, and versatility of the Fe3O4@PDA nanoparticles, enabled by magnetic separation and their ability to form emulsions with diverse oil phases. Consequently, our research offers valuable insights into the development of environmentally sustainable strategies for the degradation of phenolic contaminants in various industrial oily wastewater. Phenol ; Pickering emulsion ; Wastewater ; Degradation (telecommunications) ; Chemistry ; Organic chemistry ; Pulp and paper industry ; Emulsion ; Chemical engineering ; Chromatography ; Waste management ; Engineering Pickering emulsions and particle stabilization ; Surface Modification and Superhydrophobicity ; Proteins in Food Systems
Authors: Catur Harsito | Mufti Reza Aulia Putra | Daniel Aquino Purba | Teguh Triyono
Source: Evergreen (article, 2023-03-01)
Field: Materials Science — Materials Chemistry

Mini Review of Thermoelectric and their Potential Applications as Coolant in Electric Vehicles to Improve System Efficiency Thermoelectric is a phenomenon of the temperature difference conversion into electrical energy or vice versa. The phenomenon has been developed into a module so that it can be used as a power generator or as a cooling/heating device. The use of thermoelectric can be further expanded as a system for generating small electrical energy and as a component for compact cooling and heating. If a unidirectional voltage is applied to the thermoelectric module, a temperature difference occurs between the two sides of the module. The cold side can be used as a cooler and the hot side can be used as a heater. Thermoelectric refrigeration technology has been applied in various applications such as beverage coolers and electronic coolers. However, the application of this technology in the vehicle still needs attention because it has good potential. Reviews relating to the application of thermoelectric cooling in vehicles are still not widely discussed, especially in terms of vehicles such as the performance of electric motors and braking. So, in this study, the use of thermoelectric as coolants in large components such as cooling in electric vehicles and braking components are discussed. Basic knowledge of the history, characteristics, performance of thermoelectric are also covered. Studies that had been carried out in several reported topics prove the potential and reliability of thermoelectric. Coolant ; Thermoelectric effect ; Engineering physics ; Automotive engineering ; Nuclear engineering ; Materials science ; Environmental science ; Engineering ; Mechanical engineering ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Refrigeration and Air Conditioning Technologies
Authors: Zidao Zeng | Meiirbek Islamov | Yiwen He | B. Day | Nathaniel L. Rosi | Christopher E. Wilmer | Alexander Star
Source: ACS Applied Materials & Interfaces (article, 2023-12-26)
Field: Chemistry — Inorganic Chemistry

Size-Based Norfentanyl Detection with SWCNT@UiO-MOF Composites Single-walled carbon nanotube (SWCNT)@metal-organic framework (MOF) field-effect transistor (FET) sensors generate a signal through analytes restricting ion diffusion around the SWCNT surface. Four composites made up of SWCNTs and UiO-66, UiO-66-NH<sub>2</sub>, UiO-67, and UiO-67-CH<sub>3</sub> were synthesized to explore the detection of norfentanyl (NF) using SWCNT@MOF FET sensors with different pore sizes. Liquid-gated FET devices of SWCNT@UiO-67 showed the highest sensing response toward NF, whereas SWCNT@UiO-66 and SWCNT@UiO-66-NH<sub>2</sub> devices showed no sensitivity improvement compared to bare SWCNT. Comparing SWCNT@UiO-67 and SWCNT@UiO-67-CH<sub>3</sub> indicated that the sensing response is modulated by not only the size-matching between NF and MOF channel but also NF diffusion within the MOF channel. Additionally, other drug metabolites, including norhydrocodone (NH), benzoylecgonine (BZ), and normorphine (NM) were tested with the SWCNT@UiO-67 sensor. The sensor was not responding toward NH and or BZ but a similar sensing result toward NM because NM has a similar size to NF. The SWCNT@MOF FET sensor can avoid interference from bigger molecules but sensor arrays with different pore sizes and chemistries are needed to improve the specificity. Materials science ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors ; Advanced Chemical Sensor Technologies
Authors: Isaac Martens | Victor Vanpeene | Nikita Vostrov | Steven Leake | Edoardo Zatterin | Jérémie Auvergniot | Jakub Drnec | Marie‐Ingrid Richard | Julie Villanova | Tobias U. Schülli
Source: ACS Applied Materials & Interfaces (article, 2023-12-12)
Field: Materials Science — Surfaces, Coatings and Films

Imaging Voids and Defects Inside Li-Ion Cathode LiNi<sub>0.6</sub>Mn<sub>0.2</sub>Co<sub>0.2</sub>O<sub>2</sub> Single Crystals Li-ion battery cathode active materials obtained from different sources or preparation methods often exhibit broadly divergent performance and stability despite no obvious differences in morphology, purity, and crystallinity. We show how state-of-the-art, commercial, nominally single crystalline LiNi<sub>0.6</sub>Mn<sub>0.2</sub>Co<sub>0.2</sub>O<sub>2</sub> (NMC-622) particles possess extensive internal nanostructure even in the pristine state. Scanning X-ray diffraction microscopy reveals the presence of interlayer strain gradients, and crystal bending is attributed to oxygen vacancies. Phase contrast X-ray nano-tomography reveals two different kinds of particles, welded/aggregated, and single crystal like, and emphasizes the intra- and interparticle heterogeneities from the nano- to the microscale. It also detects within the imaging resolution (100 nm) substantial quantities of nanovoids hidden inside the bulk of two-thirds of the overall studied particles (around 3000), with an average value of 12.5%<sup><i>v</i></sup> per particle and a mean size of 148 nm. The powerful combination of both techniques helps prescreening and quantifying the defective nature of cathode material and thus anticipating their performance in electrode assembly/battery testing. Materials science ; Crystallinity ; Cathode ; Microscale chemistry ; Single crystal ; Ion ; Crystallite ; Nanoparticle ; Crystal (programming language) ; Nanotechnology ; Analytical Chemistry (journal) ; Chemical engineering ; Crystallography ; Composite material ; Physical chemistry ; Metallurgy Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Advancements in Battery Materials
Authors: Frédéric Dumur
Source: Catalysts (article, 2023-04-10)
Field: Chemistry — Organic Chemistry

Recent Advances on Quinoxaline-Based Photoinitiators of Polymerization Photopolymerization offers a unique opportunity to convert liquid monomers to polymers using light as the activation source. Recently, major efforts have been devoted to developing visible light photo-initiating systems, and the search for new dyes that can be incorporated into photocurable resins and polymerize a resin within a few seconds is still ongoing. With the aim of exploring a maximum of structures to reach this goal, quinoxaline has been identified to be a promising scaffold for the design of UV-centered and visible light photo-initiating systems. In this review, an overview of the different quinoxaline-based dyes will be given. In order to evidence the interest in these structures, comparisons with reference systems will be given. Photopolymer ; Quinoxaline ; Polymerization ; Monomer ; Polymer science ; Polymer ; Visible spectrum ; Nanotechnology ; Materials science ; Photochemistry ; Chemistry ; Organic chemistry ; Optoelectronics Photopolymerization techniques and applications ; Advanced Polymer Synthesis and Characterization ; Photochromic and Fluorescence Chemistry
Authors: Yves Gaëtan Nana Teukam | Loıc Kwate Dassi | Matteo Manica | Daniel Probst | Philippe Schwaller | Teodoro Laino
Source: ChemRxiv (preprint, 2023-02-01)
Field: Materials Science — Materials Chemistry

Language models can identify enzymatic active sites in protein sequences Recent advances in language modeling have tremendously impacted how we handle sequential data in science. Language architectures have emerged as a hotbed of innovation and creativity in natural language processing over the last decade, and have since gained prominence in modeling proteins and chemical processes, elucidating structural relationships from textual/sequential data. Surprisingly, some of these relationships refer to three-dimensional structural features, raising important questions on the dimensionality of the information contained in sequential data. We demonstrate that the unsupervised use of a language model architecture to a language representation of bio-catalyzed chemical reactions can capture the signal at the base of the substrate-active site atomic interactions, identifying the three- dimensional active site position in unknown protein sequences. The language representation comprises a reaction-simplified molecular-input line-entry system (SMILES) for substrate and products, and amino acid sequence information for the enzyme. This approach can recover, with no supervision, 52.12% of the active site when considering co-crystallized substrate-enzyme structures as ground truth, vastly outperforming other attention-based models. Active site ; Computer science ; Representation (politics) ; Substrate (aquarium) ; Natural language ; Artificial intelligence ; Natural language processing ; Chemistry ; Enzyme ; Biology ; Biochemistry Machine Learning in Materials Science ; Protein Structure and Dynamics ; Machine Learning in Bioinformatics
Authors: Andriana Lymperi | Christos Chatzilias | Fotios Xydas | Eftychia Martino | Georgios Kyriakou | Alexandros Katsaounis
Source: Nanomaterials (article, 2023-06-25)
Field: Materials Science — Materials Chemistry

Electrochemical Promotion of CO2 Hydrogenation Using a Pt/YSZ Fuel Cell Type Reactor The hydrogenation of CO<sub>2</sub> is a reaction of key technological and environmental importance, as it contributes to the sustainable production of fuels while assisting in the reduction of a major greenhouse gas. The reaction has received substantial attention over the years within the catalysis and electrocatalysis communities. In this respect, the electrochemical promotion of catalysis (EPOC) has been applied successfully to the CO<sub>2</sub> hydrogenation reaction to improve the catalytic activity and selectivity of conductive films supported on solid electrolytes. However, designing an effective electrocatalytic reactor remains a challenge due to the connections required between the electrodes and the external potentiostat/galvanostat. This drawback could be alleviated if the catalytic reaction occurs in a reactor that simultaneously operates as a power generator. In this work, the Electrochemical Promotion of the CO<sub>2</sub> hydrogenation reaction in a low-temperature solid oxide electrolyte fuel cell (SOFC) reactor is studied using yttria-stabilized zirconia (YSZ) and a platinum (Pt) electrode catalyst. The system has been studied in two distinct operation modes: (i) when the necessary energy for the electrochemical promotion is produced through the parallel reaction of H<sub>2</sub> oxidation (galvanic operation) and (ii) when a galvanostat/potentiostat is used to impose the necessary potential (electrolytic operation). The performance of the fuel cell declines less than 15% in the presence of the reactant mixture (CO<sub>2</sub> and H<sub>2</sub>) while producing enough current to conduct EPOC experiments. During the electrolytic operation of the electrochemical cell, the CO production rate is significantly increased by up to 50%. Catalysis ; Electrochemistry ; Materials science ; Electrolyte ; Electrocatalyst ; Potentiostat ; Yttria-stabilized zirconia ; Chemical engineering ; Platinum ; Solid oxide fuel cell ; Inorganic chemistry ; Electrode ; Chemistry ; Cubic zirconia ; Metallurgy ; Organic chemistry Advancements in Solid Oxide Fuel Cells ; Electrocatalysts for Energy Conversion ; Catalysts for Methane Reforming