jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ying Chen | Yuling Hu | Gongke Li
Source: Chemosensors (review, 2023-08-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Review on Non-Noble Metal Substrates for Surface-Enhanced Raman Scattering Detection Surface-enhanced Raman scattering (SERS), a powerful spectroscopic technique owing to its abundant vibrational fingerprints, has been widely employed for the assay of analytes. It is generally considered that one of the critical factors determining the SERS performance is the property of the substrate materials. Apart from noble metal substrates, non-noble metal nanostructured materials, as emerging new substrates, have been extensively studied for SERS research by virtue of their superior biocompatibility, good chemical stability, outstanding selectivity, and unique physicochemical properties such as adjustable band structure and carrier concentration. Herein, in this review, we summarized the research on the analytical application of non-noble metal SERS substrates from three aspects. Firstly, we started with an introduction to the possible enhancement mechanism of non-noble metal substrates. Then, as a guideline for substrates design, several main types of materials, including carbon nanomaterials, transition metal dichalcogenides (TMDs), metal oxides, metal-organic frameworks (MOFs), transition metal carbides and nitrides (MXenes), and conjugated polymers were discussed. Finally, we especially emphasized their analytical application, such as the detection of pollutants and biomarkers. Moreover, the challenges and attractive research prospects of non-noble metal SERS substrates in practical application were proposed. This work may arouse more awareness of the practical application of the non-noble metal material-based SERS substrates, especially for bioanalysis. Noble metal ; Materials science ; MXenes ; Nanotechnology ; Nanomaterials ; Raman scattering ; Graphene ; Substrate (aquarium) ; Transition metal ; Metal ; Raman spectroscopy ; Catalysis ; Chemistry ; Metallurgy ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications
Authors: Nasar Ahmed | Z. H. KHALIL | Zahid Farooq | Khizar-ul-Haq | Shabnam Shahida | Ramiza | Pervaiz Ahmad | Karwan Wasman Qadir | Rajwali Khan | Qayyum Zafar
Source: ACS Omega (article, 2023-12-19)
Field: Materials Science — Materials Chemistry

Structural, Optical, and Magnetic Properties of Pure and Ni–Fe-Codoped Zinc Oxide Nanoparticles Synthesized by a Sol–Gel Autocombustion Method Pure and Ni-Fe-codoped Zn<sub>1 - 2<i>x</i></sub>Ni<sub><i>x</i></sub>Fe<sub><i>x</i></sub>O (<i>x</i> = 0.01, 0.02, 0.03, and 0.04) nanoparticles were effectively synthesized using a sol-gel autocombustion procedure. The structural, optical, morphological, and magnetic properties were determined by using X-ray diffraction (XRD), ultraviolet-visible (UV-vis), scanning electron microscopy, and vibrating sample magnetometer techniques. The XRD confirmed the purity of the hexagonal wurtzite crystal structure. XRD analysis further indicated that Fe and Ni successfully substituted the lattice site of Zn and generated a single-phase Zn<sub>1-2<i>x</i></sub>Ni<sub><i>x</i></sub>Fe<sub><i>x</i></sub>O magnetic oxide. In addition, a significant morphological change was observed with an increase in the dopant concentration by using high-resolution scanning electron microscopy. The UV-vis spectroscopy analysis indicated the redshift in the optical band gap with increasing dopant concentration signifying a progressive decrease in the optical band gap. The vibrating sample magnetometer analysis revealed that the doped samples exhibited ferromagnetic properties at room temperature with an increase in the dopant concentration. Dopant concentration was confirmed by using energy-dispersive X-ray spectroscopy. The current results provide a vital method to improve the magnetic properties of ZnO nanoparticles, which may get significant attention from researchers in the field of magnetic semiconductors. Dopant ; Materials science ; Wurtzite crystal structure ; Scanning electron microscope ; Band gap ; Analytical Chemistry (journal) ; Zinc ; Spectroscopy ; Magnetic semiconductor ; Nanoparticle ; Doping ; Nanotechnology ; Optoelectronics ; Chemistry ; Metallurgy ZnO doping and properties ; Copper-based nanomaterials and applications ; Gas Sensing Nanomaterials and Sensors
Authors: Jan P. Unsleber | Hongbin Liu | Leopold Talirz | Thomas Weymuth | Maximilian Mörchen | Adam Grofe | Dave Wecker | Christopher J. Stein | Ajay Panyala | Bo Peng | Karol Kowalski | Matthias Troyer | Markus Reiher
Source: The Journal of Chemical Physics (article, 2023-02-07)
Field: Materials Science — Materials Chemistry

High-throughput <i>ab initio</i> reaction mechanism exploration in the cloud with automated multi-reference validation Quantum chemical calculations on atomistic systems have evolved into a standard approach to studying molecular matter. These calculations often involve a significant amount of manual input and expertise, although most of this effort could be automated, which would alleviate the need for expertise in software and hardware accessibility. Here, we present the AutoRXN workflow, an automated workflow for exploratory high-throughput electronic structure calculations of molecular systems, in which (i) density functional theory methods are exploited to deliver minimum and transition-state structures and corresponding energies and properties, (ii) coupled cluster calculations are then launched for optimized structures to provide more accurate energy and property estimates, and (iii) multi-reference diagnostics are evaluated to back check the coupled cluster results and subject them to automated multi-configurational calculations for potential multi-configurational cases. All calculations are carried out in a cloud environment and support massive computational campaigns. Key features of all components of the AutoRXN workflow are autonomy, stability, and minimum operator interference. We highlight the AutoRXN workflow with the example of an autonomous reaction mechanism exploration of the mode of action of a homogeneous catalyst for the asymmetric reduction of ketones. Throughput ; Mechanism (biology) ; Cloud computing ; Ab initio ; Computer science ; Computational chemistry ; Chemistry ; Physics ; Operating system ; Organic chemistry Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Advanced Chemical Physics Studies
Authors: Xingyu Liu | Wei Cai | Nathan Ronceray | Aleksandra Rađenović | Beat Fierz | Jérôme Waser
Source: Journal of the American Chemical Society (article, 2023-11-30)
Field: Chemistry — Organic Chemistry

Synthesis of Fluorescent Cyclic Peptides via Gold(I)-Catalyzed Macrocyclization Rapid and efficient cyclization methods that form structurally novel peptidic macrocycles are of high importance for medicinal chemistry. Herein, we report the first gold(I)-catalyzed macrocyclization of peptide-EBXs (ethynylbenziodoxolones) via C<sub>2</sub>-Trp C-H activation. This reaction was carried out in the presence of protecting group free peptide sequences and is enabled by a simple commercial gold catalyst (AuCl·Me<sub>2</sub>S). The method displayed a rapid reaction rate (within 10 min), wide functional group tolerance (27 unprotected peptides were cyclized), and up to 86% isolated yield. The obtained highly conjugated cyclic peptide linker, formed through C-H alkynylation, can be directly applied to live-cell imaging as a fluorescent probe without further attachment of fluorophores. Chemistry ; Linker ; Fluorescence ; Peptide ; Catalysis ; Combinatorial chemistry ; Conjugated system ; Yield (engineering) ; Cyclic peptide ; Stereochemistry ; Organic chemistry ; Biochemistry Catalytic Alkyne Reactions ; Chemical Synthesis and Analysis ; Click Chemistry and Applications
Authors: Jan Schuetzke | Nathan J. Szymanski | Markus Reischl
Source: npj Computational Materials (article, 2023-06-05)
Field: Chemistry — Analytical Chemistry

Validating neural networks for spectroscopic classification on a universal synthetic dataset Abstract To aid the development of machine learning models for automated spectroscopic data classification, we created a universal synthetic dataset for the validation of their performance. The dataset mimics the characteristic appearance of experimental measurements from techniques such as X-ray diffraction, nuclear magnetic resonance, and Raman spectroscopy among others. We applied eight neural network architectures to classify artificial spectra, evaluating their ability to handle common experimental artifacts. While all models achieved over 98% accuracy on the synthetic dataset, misclassifications occurred when spectra had overlapping peaks or intensities. We found that non-linear activation functions, specifically ReLU in the fully-connected layers, were crucial for distinguishing between these classes, while adding more sophisticated components, such as residual blocks or normalization layers, provided no performance benefit. Based on these findings, we summarize key design principles for neural networks in spectroscopic data classification and publicly share all scripts used in this study. Normalization (sociology) ; Artificial neural network ; Computer science ; Artificial intelligence ; Pattern recognition (psychology) ; Synthetic data ; Residual ; Database normalization ; Scripting language ; Data mining ; Machine learning ; Algorithm Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: Kayode Hassan Lasisi | Olusegun K. Abass | Kaisong Zhang | Temitope Fausat Ajibade | Fidelis Odedishemi Ajibade | J.O. Ojediran | Ehizonomhen Solomon Okonofua | James Rotimi Adewumi | Peter D. Ibikunle
Source: Frontiers in Chemistry (review, 2023-01-20)
Field: Materials Science — Materials Chemistry

Recent advances on graphyne and its family members as membrane materials for water purification and desalination Graphyne and its family members (GFMs) are allotropes of carbon (a class of 2D materials) having unique properties in form of structures, pores and atom hybridizations. Owing to their unique properties, GFMs have been widely utilized in various practical and theoretical applications. In the past decade, GFMs have received considerable attention in the area of water purification and desalination, especially in theoretical and computational aspects. More recently, GFMs have shown greater prospects in achieving optimal separation performance than the experimentally derived commercial polyamide membranes. In this review, recent theoretical and computational advances made in the GFMs research as it relates to water purification and desalination are summarized. Brief details on the properties of GFMs and the commonly used computational methods were described. More specifically, we systematically reviewed the various computational approaches employed with emphasis on the predicted permeability and selectivity of the GFM membranes. Finally, the current challenges limiting their large-scale practical applications coupled with the possible research directions for overcoming the challenges are proposed. Graphyne ; Desalination ; Limiting ; Biochemical engineering ; Membrane ; Nanotechnology ; Computer science ; Water desalination ; Materials science ; Chemistry ; Engineering ; Graphene ; Mechanical engineering Graphene research and applications ; Membrane Separation Technologies ; Nanopore and Nanochannel Transport Studies
Authors: Ravinder Saini | Seyed Ali Mosaddad | Artak Heboyan
Source: BMC Oral Health (article, 2023-12-01)
Field: Materials Science — Materials Chemistry

Application of density functional theory for evaluating the mechanical properties and structural stability of dental implant materials The findings of this study contribute to the understanding of dental implant material behavior and aid in the design of improved materials with long-term biocompatibility and stability in the oral environment. Materials science ; Elastic modulus ; Density functional theory ; Dental implant ; Titanium alloy ; Ductility (Earth science) ; CASTEP ; Composite material ; Corrosion ; Titanium ; Alloy ; Implant ; Metallurgy ; Computational chemistry ; Band gap ; Medicine Titanium Alloys Microstructure and Properties ; Bone Tissue Engineering Materials ; Magnesium Alloys: Properties and Applications
Authors: Giuseppe Gentile | Martina Mamone | Cristian Rosso | Francesco Amato | Chiara Lanfrit | Giacomo Filippini | Maurizio Prato
Source: ChemSusChem (article, 2023-01-12)
Field: Materials Science — Materials Chemistry

Tailoring the Chemical Structure of Nitrogen‐Doped Carbon Dots for Nano‐Aminocatalysis in Aqueous Media Abstract Amine‐rich carbon dots (NCDs) have become promising nano‐aminocatalytic platforms in organic synthesis. These nanomaterials can be effectively produced through straightforward bottom‐up approaches using inexpensive nitrogen‐containing molecular precursors as a starting material. However, to date, there is still a limited understanding of how the molecular features of these precursors affect the catalytic activity of the resulting nanoparticles. This study concerns the production of a new family of NCDs, which use l ‐arginine and different alkyl diamines as starting materials. The surface amines of all these NCDs were comprehensively characterized, thus allowing us to provide a correlation between the structural features of the nanoparticles and their catalytic performance with a selected amino‐catalyzed organic transformation. Importantly, the most active nano‐aminocatalysts, namely, NCDs‐ 3 , were then used as a basis for the formation of a wide variety of functionalized organic compounds in water under mild reaction conditions. Catalysis ; Nanomaterials ; Amine gas treating ; Alkyl ; Nanoparticle ; Nanotechnology ; Carbon fibers ; Organic synthesis ; Materials science ; Nitrogen ; Aqueous solution ; Aqueous medium ; Nano- ; Chemistry ; Organic chemistry Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Nanomaterials for catalytic reactions
Authors: Iliya Iliev | A. R. Gizzatullin | А. А. Филимонова | Н. Д. Чичирова | Ivan Beloev
Source: Energies (article, 2023-10-26)
Field: Materials Science — Materials Chemistry

Numerical Simulation of Processes in an Electrochemical Cell Using COMSOL Multiphysics Fuel cells are a promising source of clean energy. To find optimal parameters for their operation, modeling is necessary, which is quite difficult to implement taking into account all the significant effects occurring in them. We aim to develop a previously unrealized model in COMSOL Multiphysics that, on one hand, will consider the influence of electrochemical heating and non-isothermal fluid flow on the temperature field and reaction rates, and on the other hand, will demonstrate the operating mode of the Solid Oxide Fuel Cell (SOFC) on carbonaceous fuel. This model incorporates a range of physical phenomena, including electron and ion transport, gas species diffusion, electrochemical reactions, and heat transfer, to simulate the performance of the SOFC. The findings provide a detailed view of reactant concentration, temperature, and current distribution, enabling the calculation of power output. The developed model was compared with a 1-kW industrial prototype operating on hydrogen and showed good agreement in the volt-ampere characteristic with a deviation not exceeding 5% for the majority of the operating range. The fuel cell exhibits enhanced performance on hydrogen, generating 1340 W/m2 with a current density of 0.25 A/cm2. When fueled by methane, it produces 1200 W/m2 at the same current density. Using synthesis gas, it reaches its peak power of 1340 W/m2 at a current density of 0.3 A/cm2. Multiphysics ; Nuclear engineering ; Current density ; Hydrogen ; Isothermal process ; Materials science ; Power density ; Current (fluid) ; Range (aeronautics) ; Mechanics ; Heat transfer ; Diffusion ; Electrochemistry ; Solid oxide fuel cell ; Hydrogen fuel ; Power (physics) ; Thermodynamics ; Chemistry ; Electrode ; Physics ; Engineering ; Finite element method ; Anode ; Composite material Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: S. Li | Wei Tang | Sujie Chen | Yuying Si | Ruili Liu | Xiaojun Guo
Source: Advanced Sensor Research (article, 2023-07-09)
Field: Materials Science — Polymers and Plastics

Flexible Organic Polymer Gas Sensor and System Integration for Smart Packaging Abstract With high demands and rapid development of consumer electronics related to the Internet of Things, various methods have been developed to incorporate different indicators or sensors into packaging for inspecting the safety and quality of food products conveniently. Smart packaging technology is an effective method of monitoring the status of packaged food, thus reducing food waste and food‐borne related illnesses. Food quality can be directly detected from volatile compounds associated with food degradation and/or gas content of the modified atmosphere packaging. Flexible gas sensors based on organic/polymer functional materials have been widely explored to detect trace amounts of gases by exploiting their electrical or mechanical properties. This review first discusses the requirements of gas sensors and system integration for smart packaging. Then, the paper reviews recent advances and strategies of flexible organic/polymer‐based gas sensors and system integration for smart packaging applications. Finally, this review summarizes the challenges and opportunities of flexible gas sensors and system integration for smart packaging applications. Active packaging ; Food packaging ; Internet of Things ; Computer science ; Process engineering ; Food quality ; Electronics ; Embedded system ; Environmental science ; Systems engineering ; Engineering ; Electrical engineering ; Mechanical engineering ; Chemistry ; Food science Conducting polymers and applications ; Advanced Chemical Sensor Technologies ; Gas Sensing Nanomaterials and Sensors
Authors: Jing Cheng Zhang | Yubin Fan | Jin Yao | Mu Ku Chen | Shirong Lin | Yao Liang | Borui Leng | Din Ping Tsai
Source: Nanophotonics (review, 2023-09-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Programmable optical meta‐holograms The metaverse has captured significant attention as it provides a virtual realm that cannot be experienced in the physical world. Programmable optical holograms, integral components of the metaverse, allow users to access diverse information without needing external equipment. Meta-devices composed of artificially customized nano-antennas are excellent candidates for programmable optical holograms due to their compact footprint and flexible electromagnetic manipulation. Programmable optical meta-holograms can dynamically alter reconstructed images in real-time by directly modulating the optical properties of the metasurface or by modifying the incident light. Information can be encoded across multiple channels and freely selected through switchable functionality. These advantages will broaden the range of virtual scenarios in the metaverse, facilitating further development and practical applications. This review concentrates on recent advancements in the fundamentals and applications of programmable optical meta-holograms. We aim to provide readers with general knowledge and potential inspiration for applying programmable optical meta-holograms, both intrinsic and external ways, into the metaverse for better performance. An outlook and perspective on the challenges and prospects in these rapidly growing research areas are provided. Holography ; Nanomaterials ; Optics ; Computer science ; Materials science ; Optoelectronics ; Nanotechnology ; Physics Metamaterials and Metasurfaces Applications ; Advanced Optical Imaging Technologies ; Optical Wireless Communication Technologies
Authors: David Teschner | David Gómez-Zepeda | Arthur Declercq | Mateusz Krzysztof Łącki | Seymen Avci | Konstantin Bob | Ute Distler | Thomas Michna | Lennart Martens | Stefan Tenzer | Andreas Hildebrandt
Source: Bioinformatics (article, 2023-08-04)
Field: Chemistry — Spectroscopy

Ionmob: a Python package for prediction of peptide collisional cross-section values The Python package is available at github: https://github.com/theGreatHerrLebert/ionmob. Python (programming language) ; Computer science ; Workflow ; Ion-mobility spectrometry ; Data mining ; Mass spectrometry ; Chemistry ; Programming language ; Database ; Chromatography Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Jeffrey Richards | Paolo Z. Ramos | Qingsong Liu
Source: Frontiers in Physics (review, 2023-08-17)
Field: Materials Science — Materials Chemistry

A review of the shear rheology of carbon black suspensions The microstructural link to the rheology of carbon black suspensions has recently become clear as a result of advances in computational and experimental methods. This understanding reveals the important role of the restructuring, build-up, and break-up of carbon black agglomerates in simple shear, rationalized by a dimensionless balance of the hydrodynamic forces acting to break the agglomerates apart against the cohesive forces holding them together (i.e., the Mason number). The Mason number not only can predict the origin of reversible thixotropy seen in carbon black suspensions observed at higher shear intensities, but can also be used to rationalize the evolution of microstructure at lower shear intensities. This review focuses on carbon black suspension behavior, but the insights derived from carbon black suspensions are broadly applicable to a diverse class of soft matter including colloidal gels relevant to a variety of applications. Thixotropy ; Carbon black ; Rheology ; Agglomerate ; Shear (geology) ; Materials science ; Suspension (topology) ; Dimensionless quantity ; Composite material ; Nanotechnology ; Mechanics ; Physics ; Mathematics Pickering emulsions and particle stabilization ; Material Dynamics and Properties ; Rheology and Fluid Dynamics Studies
Authors: Szymon Kamil Araj | Łukasz Szeleszczuk
Source: International Journal of Molecular Sciences (review, 2023-05-15)
Field: Chemistry — Spectroscopy

A Review on Cyclodextrins/Estrogens Inclusion Complexes This review focuses on the methods of preparation and biological, physiochemical, and theoretical analysis of the inclusion complexes formed between estrogens and cyclodextrins (CDs). Because estrogens have a low polarity, they can interact with some cyclodextrins' hydrophobic cavities to create inclusion complexes, if their geometric properties are compatible. For the last forty years, estrogen-CD complexes have been widely applied in several fields for various objectives. For example, CDs have been used as estrogen solubilizers and absorption boosters in pharmaceutical formulations, as well as in chromatographic and electrophoretic procedures for their separation and quantification. Other applications include the removal of the endocrine disruptors from environmental materials, the preparation of the samples for mass spectrometric analysis, or solid-phase extractions based on complex formation with CDs. The aim of this review is to gather the most important outcomes from the works related to this topic, presenting the results of synthesis, in silico, in vitro, and in vivo analysis. Chemistry ; In silico ; Inclusion (mineral) ; Estrogen ; Combinatorial chemistry ; Cyclodextrin ; Chromatography ; Biochemistry ; Biology ; Mineralogy Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Drug Solubulity and Delivery Systems