jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhongqian Hu | Bing Yan
Source: ACS Sensors (article, 2023-11-09)
Field: Materials Science — Materials Chemistry

Portable, Intelligent Fluorescence Sensing Platform for Dense Convolutional Network-Capable Detection of Indophenol Sulfate and Methylmalonic Acid Using a Luminescent Eu@HOF Film Indophenol sulfate (IS) and methylmalonic acid (MMA) are biomarkers of chronic kidney disease (CKD) and diabetes polyneuropathy (DPN), respectively. Portable and accurate monitoring of IS and MMA is very important to ensuring human health. The dense convolutional network (DenseNet) with image recognition has great potential in fluorescence sensing, but developing a platform with high precision and portability to diagnose the disease still faces huge challenges. Herein, we developed a high-sensitivity platform with a fluorescence material, a smartphone, and the DenseNet to monitor IS and MMA. A red-emitting Eu@PFC-13 (<b>1</b>) is prepared, and <b>1</b> shows high selectivity and low detection limits (DLs) to detect IS and MMA. The sensing mechanism of <b>1</b> toward IS and MMA is investigated by experiments and theoretical calculation. For detecting IS and MMA in serum and urine, <b>1</b> is fabricated into an Eu@PFC-13/AG (<b>2</b>) film with DLs of 1.4 and 1.6 μM, respectively. In addition, a portable smartphone platform is designed to monitor IS and MMA with high precision. Moreover, the DenseNet is constructed by Python, which can output the concentration of analytes by identifying fluorescence images and judge whether any is in a dangerous range. This work not only proposes a novel method that integrates a fluorescence material, a smartphone, and deep learning to detect analytes but also opens a new way for the diagnosis of CKD and DPN. Fluorescence ; Convolutional neural network ; Analyte ; Computer science ; Detection limit ; Materials science ; Chemistry ; Artificial intelligence ; Chromatography ; Optics Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection
Authors: Muhammad Sarfraz Arshad | Xavier Yangkou Mbianda | Imran Ali | Guan Wanbing | Tariq Kamal | Kimmo Kauhaniemi | Syed Zulqadar Hassan | Ghulam Yasin
Source: Energy Technology (article, 2023-08-10)
Field: Materials Science — Materials Chemistry

Advances and Perspectives on Solid Oxide Fuel Cells: From Nanotechnology to Power Electronics Devices Solid oxide fuel cells (SOFCs) hold an important place in energy conversion and storage systems due to their fuel flexibility, high efficiency, and environmental sustainability. The scorching temperature (≥800 °C) to operate SOFCs results in shorter life span due to rapid deterioration of accompanying components. Nanomaterials have attained considerable attention in recent years due to their great technological importance in fuel cell technology. Nanoengineering of the architectures of known materials and adopting composite approach can effectively enhance the active sites for electrode reactions. The use of nanotechnology will make SOFCs environment friendly and sustainable through green manufacturing processes of nanotechnology. Overviews of the contributions of nanotechnology and power electronics technologies to SOFCs, the transition of SOFCs from macro‐ to nanotechnology, the significance of nanomaterials in SOFCs, dynamic modeling, the function of optimization techniques, and the requirement for power electronics converters in SOFCs are all provided in this piece of work. The applications of SOFCs in different sectors, prominent institutes/labs and companies involved in SOFCs’ research, future challenges, and perspectives are also highlighted. Nanoengineering ; Nanotechnology ; Flexibility (engineering) ; Electronics ; Fuel cells ; Supercapacitor ; Energy storage ; Engineering ; Materials science ; Power (physics) ; Electrical engineering ; Chemistry ; Electrode Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Fuel Cells and Related Materials
Authors: Shuang Han | Steen Lysgaard | Tejs Vegge | Heine Anton Hansen
Source: npj Computational Materials (article, 2023-08-10)
Field: Materials Science — Materials Chemistry

Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking Abstract Surface phase diagrams (SPDs) are essential for understanding the dependence of surface chemistry on reaction condition. For multi-component systems such as metal alloys, the derivation of such diagrams often relies on separate first-principles global optimization tasks under different reaction conditions. Here we show that this can be significantly accelerated by leveraging the fact that all tasks essentially share a unified configurational search space, and only a single expensive electronic structure calculation is required to evaluate the stabilities of a surface structure under all considered reaction conditions. As a general solution, we propose a Bayesian evolutionary multitasking (BEM) framework combining Bayesian statistics with evolutionary multitasking, which allows efficient mapping of SPDs even for very complex surface systems. As proofs of concept, we showcase the performance of our methods in deriving the alloy SPDs for two heterogeneous catalytic systems: the electrochemical oxygen reduction reaction (ORR) and the gas phase steam methane reforming (SMR) reaction. Human multitasking ; Alloy ; Bayesian probability ; Computer science ; Phase (matter) ; Phase diagram ; Materials science ; Artificial intelligence ; Biology ; Metallurgy ; Chemistry ; Neuroscience Machine Learning in Materials Science ; Additive Manufacturing Materials and Processes ; nanoparticles nucleation surface interactions
Authors: Rui Jiao | Wenbing Huang | Peijia Lin | Jiaqi Han | Pin Chen | Yutong Lu | Yang Liu
Source: arXiv (Cornell University) (preprint, 2023-07-30)
Field: Materials Science — Materials Chemistry

Crystal Structure Prediction by Joint Equivariant Diffusion Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion models), this task encounters unique challenges owing to the symmetric geometry of crystal structures -- the invariance of translation, rotation, and periodicity. To incorporate the above symmetries, this paper proposes DiffCSP, a novel diffusion model to learn the structure distribution from stable crystals. To be specific, DiffCSP jointly generates the lattice and atom coordinates for each crystal by employing a periodic-E(3)-equivariant denoising model, to better model the crystal geometry. Notably, different from related equivariant generative approaches, DiffCSP leverages fractional coordinates other than Cartesian coordinates to represent crystals, remarkably promoting the diffusion and the generation process of atom positions. Extensive experiments verify that our DiffCSP significantly outperforms existing CSP methods, with a much lower computation cost in contrast to DFT-based methods. Moreover, the superiority of DiffCSP is also observed when it is extended for ab initio crystal generation. Equivariant map ; Computation ; Crystal structure ; Translation (biology) ; Rotation (mathematics) ; Crystal (programming language) ; Computer science ; Homogeneous space ; Algorithm ; Geometry ; Mathematics ; Statistical physics ; Physics ; Artificial intelligence ; Pure mathematics ; Crystallography ; Chemistry Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Crystallization and Solubility Studies
Authors: Wanghui Zhao | Gaomou Xu | Zhaochun He | Cai Cheng | Frank Abild‐Pedersen | Tao Wang
Source: Journal of the American Chemical Society (article, 2023-04-05)
Field: Materials Science — Materials Chemistry

Toward Carbon Monoxide Methanation at Mild Conditions on Dual-Site Catalysts The catalytic carbon monoxide (CO) methanation is an ideal model reaction for the fundamental understanding of catalysis on the gas-solid interface and is crucial for various industrial processes. However, the harsh operating conditions make the reaction unsustainable, and the limitations set by the scaling relations between the dissociation energy barrier and dissociative binding energy of CO further increase the difficulty in designing high-performance methanation catalysts operating under milder conditions. Herein, we proposed a theoretical strategy to circumvent the limitations elegantly and achieve both facile CO dissociation and C/O hydrogenation on the catalyst containing a confined dual site. The DFT-based microkinetic modeling (MKM) reveals that the designed Co-Cr<sub>2</sub>/G dual-site catalyst could provide 4-6 orders of magnitude higher turnover frequency for CH<sub>4</sub> production than the cobalt step sites. We believe that the proposed strategy in the current work will provide essential guidance for designing state-of-the-art methanation catalysts under mild conditions. Methanation ; Chemistry ; Carbon monoxide ; Catalysis ; Dual (grammatical number) ; Inorganic chemistry ; Environmental chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Hydrodesulfurization Studies
Authors: Adhithiya Venkatachalapati Thulasiraman | Mahesh Ganesapillai
Source: Processes (review, 2023-01-15)
Field: Materials Science — Materials Chemistry

A Systematic Review on the Synthesis of Silicon Carbide: An Alternative Approach to Valorisation of Residual Municipal Solid Waste Over the past several decades, industrialised and developing nations have attempted to enhance sustainability. Demands for energy and the acceleration in environmental deterioration are the two primary obstacles to progress. The daily generation of municipal solid waste has been a significant factor in the deterioration of the ecology. To address this issue, a considerable amount of municipal solid waste may be used to synthesise SiC nanomaterials from organic and inorganic fractions and use them as carbon and silica sources. Nanomaterials have progressively received widespread prominence as the development of particulate materials accelerates at an incredible rate. One such material is silicon carbide (SiC), which has garnered considerable interest due to its remarkable performance and wide variety of applications. This review article discusses the SiC polytypes, including cubic, hexagonal, and rhombohedral SiC. The characteristics of silicon carbide, such as its biomimetic, surface, and thermal properties, are also discussed. In addition, the synthesis of silicon carbide was described in depth, including microwave sintering, the calcination method, the carbothermal redox reaction, and much more. The final section describes the applications of silicon carbide, including wastewater treatment, medical implants, and gas detection. Silicon carbide ; Materials science ; Municipal solid waste ; Valorisation ; Nanomaterials ; Nanotechnology ; Calcination ; Waste management ; Sintering ; Carbide ; Sustainability ; Environmental science ; Metallurgy ; Engineering ; Chemistry MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Boron and Carbon Nanomaterials Research
Authors: Mohammad Hosein Sayahi | Asma Sepahdar | Farokh Bazrafkan | Farzaneh Dehghani | Mohammad Mahdavi | Saeed Bahadorikhalili
Source: Catalysts (article, 2023-01-28)
Field: Chemistry — Organic Chemistry

Ionic Liquid Modified SPION@Chitosan as a Novel and Reusable Superparamagnetic Catalyst for Green One-Pot Synthesis of Pyrido[2,3-d]pyrimidine-dione Derivatives in Water In this paper, the chitosan-functionalized ionic liquid is modified with superparamagnetic iron oxide nanoparticles to form a novel and reusable catalyst (SPION@CS-IL), which was carried out using an ultrasonic promoted approach. Transmission electron microscopy (TEM), vibrating-sample magnetometer (VSM), energy-dispersive X-ray spectroscopy (EDX), Fourier transform infrared spectroscopy (FT-IR), X-ray powder diffraction (XRD), energy-dispersive X-ray spectroscopy (EDX), and thermogravimetric analysis (TGA) are some of the techniques that are used to fully characterize SPION@CS-IL. The created nanoparticles were discovered to be a reusable heterogeneous superparamagnetic catalyst for the environmentally friendly one-pot synthesis of pyrido[2,3-d]pyrimidine derivatives using a simple three-component reaction approach involving thiobarbituric acid, 4-hydroxy coumarin, and various aromatic aldehydes. The method is studied by performing the reaction under ultrasonic irradiation, while the approach is a “green” method, it uses water as the solvent. The isolated yields of the synthesized products are very advantageous. The catalyst has outstanding reusability and is easily removed from the products via filtration (5 runs). Short reaction times, low catalyst loadings, the nanocatalyst’s capacity to be recycled five times, and the absence of harmful chemical reagents are all significant benefits of this environmentally benign process. Ionic liquid ; Thermogravimetric analysis ; Catalysis ; Superparamagnetism ; Green chemistry ; Materials science ; Fourier transform infrared spectroscopy ; Chemical engineering ; Nuclear chemistry ; Chemistry ; Organic chemistry Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Microwave-Assisted Synthesis and Applications
Authors: Liu Tong | Lina Wu | Enben Su | Yan Li | Ning Gu
Source: Chemosensors (review, 2023-04-09)
Field: Materials Science — Materials Chemistry

Recent Advances in the Application of Nanozymes in Amperometric Sensors: A Review Amperometric sensors evaluate current changes that occur as a result of redox reactions under constant applied potential. These changes in current intensity are stoichiometrically related to the concentration of analytes. Owing to their unique features, such as fast reaction velocity, high specificity, abundant existence in nature, and feasibility to be immobilized, enzymes are widely used by researchers to improve the performance of amperometric sensors. Unfortunately, natural enzymes have intrinsic disadvantages due to their protein structures. To overcome these proteinic drawbacks, scientists have developed nanozymes, which are nanomaterials with enzymatic properties. As the result of significant advances in materiology and analytical science, great progress has been achieved in the development of nanozyme-based amperometric sensors with outstanding performance. To highlight achievements made in recent years, we first summarize the development directions of nanozyme-based amperometric sensors. Then, H2O2 sensors, glucose sensors, sensors combining natural enzymes with nanozymes, and sensors targeting untraditional specific targets will be introduced in detail. Finally, the current challenges regarding the nanozymes utilized in amperometric sensors are discussed and future research directions in this area are suggested. Amperometry ; Nanotechnology ; Analyte ; Biochemical engineering ; Computer science ; Biosensor ; Chemistry ; Materials science ; Electrode ; Electrochemistry ; Engineering ; Chromatography Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques
Authors: Rem Jalab | Mohammed Saad | Ahmed Benali | Ibnelwaleed A. Hussein | Mazen Khaled
Source: Heliyon (article, 2023-09-20)
Field: Materials Science — Materials Chemistry

Biodegradable polysaccharide grafted polyacrylamide inhibitor for corrosion in CO2- saturated saline solution A biodegradable polysaccharide-based inhibitor is grafted with polyacrylamide (PAM) for oilfields' sweet corrosion. The green properties of agar and PAM were incorporated to synthesize an agar-grafted-PAM (AGGPAM) inhibitor. Electrochemical tests of Tafel and AC impedance, were used to determine the corrosion rate of carbon steel (C-steel) and protection efficiency in CO<sub>2</sub>-saturated 3.5 wt% NaCl solution. The surface morphology was characterized using FESEM coupled with EDX. Results demonstrated the promising performance of AGGPAM in improving steel resistivity, achieving 85% efficiency at 500 mg L<sup>-1</sup> and reducing the corrosion rate from 33 to 4.9 mils per year at 25 °C. The electrochemical tests classified AGGPAM as a mixed-type inhibitor, yet with a larger potential to inhibit the cathodic hydrogen evolution. Kinetics study at a temperature of 50 °C revealed a deteriorated AGGPAM inhibition attributed to electrolyte diffusion through the weakly adsorbed AGGPAM film. Nevertheless, the AGGPAM-inhibited solution exhibited a corrosion rate of 26.7 mils per year at 50 °C, which is still lower than that of blank at 25 °C. The steel resistance was diminished from 1436 to 355 Ω cm<sup>2</sup> at 50 °C. Implementing AGGPAM coating reduced the steel corrosion rate to 9.6 mils per year, achieving 71% efficiency. AGGPAM inhibitor toxicity was evaluated using ADMETlab, which predicted negligible hazardous impacts. Lastly, potentiostatic testing of steel with AGGPAM at an applied potential of 50 mV illustrated surface protection and decreased current over a prolonged time. Herein, the experimental investigation revealed the promising capabilities of AGGPAM as an efficient corrosion inhibitor in oilfields. Tafel equation ; Corrosion ; Polyacrylamide ; Carbon steel ; Materials science ; Corrosion inhibitor ; Cathodic protection ; Electrochemistry ; Electrolyte ; Nuclear chemistry ; Dielectric spectroscopy ; Chemical engineering ; Metallurgy ; Chemistry ; Electrode ; Polymer chemistry Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Ingrid D. Barcelos | Raphaela de Oliveira | Gabriel R. Schleder | Matheus J. S. Matos | Raphael Longuinhos | Jenaina Ribeiro‐Soares | Ana Paula Moreira Barboza | Mariana C. Prado | Elisângela Silva Pinto | Y. Galvão Gobato | Hélio Chacham | Bernardo R. A. Neves | Alisson R. Cadore
Source: Journal of Applied Physics (article, 2023-09-06)
Field: Materials Science — Materials Chemistry

Phyllosilicates as earth-abundant layered materials for electronics and optoelectronics: Prospects and challenges in their ultrathin limit Phyllosilicate minerals are an emerging class of naturally occurring layered insulators with large bandgap energy that have gained attention from the scientific community. This class of lamellar materials has been recently explored at the ultrathin two-dimensional level due to their specific mechanical, electrical, magnetic, and optoelectronic properties, which are crucial for engineering novel devices (including heterostructures). Due to these properties, phyllosilicate minerals can be considered promising low-cost nanomaterials for future applications. In this Perspective article, we will present relevant features of these materials for their use in potential 2D-based electronic and optoelectronic applications, also discussing some of the major challenges in working with them. Earth (classical element) ; Electronics ; Materials science ; Nanotechnology ; Optoelectronics ; Limit (mathematics) ; Astrobiology ; Physics ; Chemistry 2D Materials and Applications ; Graphene research and applications ; Glass properties and applications
Authors: Oren Elishav | Roy Podgaetsky | Olga Meikler | Barak Hirshberg
Source: The Journal of Physical Chemistry Letters (article, 2023-01-23)
Field: Chemistry — Physical and Theoretical Chemistry

Collective Variables for Conformational Polymorphism in Molecular Crystals Controlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and pesticide industries. However, its theoretical description is extremely challenging, due to the associated long time scales (>1 μs). We present an efficient procedure for identifying collective variables that promote transitions between conformational polymorphs in molecular dynamics simulations. It involves applying a simple dimensionality reduction algorithm to data from short (∼ps) simulations of the isolated conformers that correspond to each polymorph. We demonstrate the utility of our method in the challenging case of the important energetic material, CL-20, which has three anhydrous conformational polymorphs at ambient pressure. Using these collective variables in Metadynamics simulations, we observe transitions between all solid polymorphs in the biased trajectories. We reconstruct the free energy surface and identify previously unknown defect and intermediate forms in the transition from one known polymorph to another. Our method provides insights into complex conformational polymorphic transitions of flexible molecular crystals. Polymorphism (computer science) ; Genetics ; Computational biology ; Biology ; Gene ; Genotype Crystallography and molecular interactions ; Chemical Thermodynamics and Molecular Structure ; Crystallization and Solubility Studies
Authors: Briséïs Mercadier | Samuel W. Coles | Mathieu Duttine | Christophe Legein | Monique Body | Olaf J. Borkiewicz | Oleg I. Lebedev | Benjamin J. Morgan | Christian Masquelier | Damien Dambournet
Source: Journal of the American Chemical Society (article, 2023-10-16)
Field: Chemistry — Inorganic Chemistry

Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF <sub>4</sub> Introducing compositional or structural disorder within crystalline solid electrolytes is a common strategy for increasing their ionic conductivity. (M,Sn)F<sub>2</sub> fluorites have previously been proposed to exhibit two forms of disorder within their cationic host frameworks: occupational disorder from randomly distributed M and Sn cations and orientational disorder from Sn(II) stereoactive lone pairs. Here, we characterize the structure and fluoride-ion dynamics of cubic BaSnF<sub>4</sub>, using a combination of experimental and computational techniques. Rietveld refinement of the X-ray diffraction (XRD) data confirms an average fluorite structure with {Ba,Sn} cation disorder, and the <sup>119</sup>Sn Mössbauer spectrum demonstrates the presence of stereoactive Sn(II) lone pairs. X-ray total-scattering PDF analysis and <i>ab initio</i> molecular dynamics simulations reveal a complex local structure with a high degree of intrinsic fluoride-ion disorder, where 1/3 of fluoride ions occupy octahedral "interstitial" sites: this fluoride-ion disorder is a consequence of repulsion between Sn lone pairs and fluoride ions that destabilizes Sn-coordinated tetrahedral fluoride-ion sites. Variable-temperature <sup>19</sup>F NMR experiments and analysis of our molecular dynamics simulations reveal highly inhomogeneous fluoride-ion dynamics, with fluoride ions in Sn-rich local environments significantly more mobile than those in Ba-rich environments. Our simulations also reveal dynamical reorientation of the Sn lone pairs that is biased by the local cation configuration and coupled to the local fluoride-ion dynamics. We end by discussing the effect of host-framework disorder on long-range diffusion pathways in cubic BaSnF<sub>4</sub>. Chemistry ; Fluoride ; Lone pair ; Ion ; Crystallography ; Ionic bonding ; Molecular dynamics ; Fluorite ; Octahedron ; Reverse Monte Carlo ; Crystal structure ; Chemical physics ; Computational chemistry ; Inorganic chemistry ; Molecule ; Neutron diffraction Inorganic Fluorides and Related Compounds ; Advanced Condensed Matter Physics ; Thermal Expansion and Ionic Conductivity