jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hersh F. Mahmood | Soran Abdrahman Ahmad | Masood Abu-Bakr
Source: Technobius physics. (article, 2025-08-06)
Field: Materials Science — Materials Chemistry

Comprehensive Overview of X-Ray Diffraction: Principles, Techniques, and Applications in Material Science This paper provides an overview of XRD, including its principles, instrumentation, data analysis, and applications. While visual characteristics can aid in identifying certain minerals, powder XRD remains the most reliable and accurate method for phase identification and structural analysis. Beyond crystallography, XRD offers valuable insights into the short- and intermediate-range structures of amorphous materials such as glasses, revealing its broader relevance in emerging technologies. It is widely used for analyzing powders, solids, thin films, and nanomaterial. XRD is often combined with techniques like SEM, TEM, PCS, EBSD, SPM, DLS, ND, and SAED to enhance material characterization. The paper covers fundamental principles such as Bragg’s Law and X-ray interaction with crystal lattices, as well as advancements in XRD instrumentation, including X-ray sources, diffractometer, and detectors, reflecting the rapid scientific progress in XRD technology. X-ray crystallography ; Engineering physics ; Diffraction ; Materials science ; Computer science ; Engineering ; Physics ; Optics X-ray Diffraction in Crystallography ; Glass properties and applications ; Metallic Glasses and Amorphous Alloys
Authors: Olasehind Ayodeji Arnold | ErazuaA Ehimen Anastasia | Abel Kolawole Oyebamiji | David O. Adekunle | Olushola Adewole Alani | Faith Eniola Olujinmi | Oluwakemi Ebenezer | Akinola Omowumi Temitayo | Ayomide Blessing Olusegun
Source: Journal of Phytomedicine and Therapeutics (article, 2025-07-14)
Field: Chemistry — Organic Chemistry

In Silico Studies on anti- &lt;i&gt;Staphylococcus aureus&lt;/i&gt; activity and Corrosion Inhibition Effect of Nicotinamide Derivatives on Mild Steel in 0.5M Hydrochloric Acid Solution No Abstract Hydrochloric acid ; Nicotinamide ; Chemistry ; Staphylococcus aureus ; Corrosion ; Nuclear chemistry ; Microbiology ; Biochemistry ; Inorganic chemistry ; Organic chemistry ; Biology ; Enzyme ; Bacteria Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Corrosion Behavior and Inhibition
Authors: Hemin Wang | Beibei Zhan | Yiru Zhang | Zhiyun Tan | Junfei Ding | Yanli Chen | Yunpeng Qu | Xiaosi Qi
Source: Research (article, 2025-12-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multi-Scale Synergistic Regulation Strategy to Develop Mesoporous Carbon Hollow Nanospheres/Bean-Shaped Nanofibers for Corrosion-Resistant, Flexible, and Lightweight Microwave Absorbers Addressing the critical demand for next-generation lightweight, high-efficiency microwave absorbers, this paper proposes a "micro-meso-macro" multi-scale synergistic regulation strategy. Specifically, core@shell mesoporous carbon hollow nanospheres (HNSs)@carbon bean-shaped nanofibers (BNFs) are designed and fabricated efficiently using SiO<sub>2</sub>/carbon solid nanospheres as precursor through a continuous electrostatic spinning, heat treatment, carbonization, and hydrofluoric (HF) etching. The acquired results suggest that the regulation of carbonization temperature greatly improves the graphitized degree of mesoporous carbon HNSs@carbon BNFs, which significantly enhances the values of complex permittivity. Furthermore, the introduction of a controllable number of mesoporous carbon HNSs at the mesoscale significantly increases the specific surface area and promotes the interfacial polarization effects. The macroscopic 3-dimensional continuous conductive network constructed via electrospinning further enhances electron transport capability and conductive loss efficiency. Benefiting from the excellent collaborative design between multi-scale structure and composition, the optimized mesoporous carbon HNSs@carbon BNFs display excellent microwave absorption properties with a minimum reflection loss (RL<sub>min</sub>) of -61.03 dB at 2.42 mm and an effective absorption bandwidth (EAB) of 6.2 GHz at 2.18 mm. Meanwhile, the acquired mesoporous carbon HNSs@carbon BNFs also present excellent corrosion resistance, hydrophobicity, flexibility, and lightweightness. Generally, the finding proposes a simple route for the production of novel core@shell C@C nanocomposites, which makes the best of multi-scale construction strategy to develop lightweight multifunctional microwave absorbers. Reflection loss ; Mesoporous material ; Carbonization ; Microwave ; Carbon nanofiber ; Nanofiber ; Electrospinning Electromagnetic wave absorption materials ; Metamaterials and Metasurfaces Applications ; Magnetic Properties and Synthesis of Ferrites
Authors: Jacob Mayer | Frédéric A. Perras
Source: Solid State Nuclear Magnetic Resonance (article, 2025-02-21)
Field: Chemistry — Spectroscopy

Highly sensitive measurements of methylene dynamics with a frequency-selective double-quantum sideband method Sideband ; Quantum ; Physics ; Dynamics (music) ; Materials science ; Chemistry ; Quantum mechanics ; Acoustics ; Microwave Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Molecular spectroscopy and chirality
Authors: Daniel M. Markiewitz | Zachary A. H. Goodwin | Qianlu Zheng | Michael McEldrew | Rosa M. Espinosa‐Marzal | Martin Z. Bazant
Source: ArXiv.org (preprint, 2025-01-17)
Field: Materials Science — Materials Chemistry

Ionic Associations and Hydration in the Electrical Double Layer of Water-in-Salt Electrolytes Water-in-Salt-Electrolytes (WiSEs) are an exciting class of concentrated electrolytes finding applications in energy storage devices because of their expanded electrochemical stability window, good conductivity and cation transference number, and fire-extinguishing properties. These distinct properties are thought to originate from the presence of an anion-dominated ionic network and interpenetrating water channels for cation transport, which indicates that associations in WiSEs are crucial to understanding their properties. Currently, associations have mainly been investigated in the bulk, while little attention has been given to the electrolyte structure near electrified interfaces. Here, we develop a theory for the electrical double layer (EDL) of WiSEs, where we consistently account for the thermoreversible associations of species into Cayley tree aggregates. The theory predicts an asymmetric structure of the EDL. At negative voltages, hydrated Li$^+$ dominate and cluster aggregation is initially slightly enhanced before disintegration at larger voltages. At positive voltages when compared to the bulk, clusters are strictly diminished. Performing atomistic molecular dynamics (MD) simulations of the EDL of WiSE provides EDL data for validation and bulk data for parameterization of our theory. Validating the predictions of our theory against MD showed good qualitative agreement. Furthermore, we performed electrochemical impendence measurements to determine the differential capacitance of the studied LiTFSI WiSE and also found reasonable agreement with our theory. Overall, the developed approach can be used to investigate ionic aggregation and solvation effects in the EDL, which amongst other properties, can be used to understand the pre-cursers for solid-electrolyte interphase formation. Electrolyte ; Ionic bonding ; Salt (chemistry) ; Inorganic chemistry ; Layer (electronics) ; Chemical engineering ; Chemistry ; Materials science ; Nanotechnology ; Ion ; Electrode ; Engineering ; Physical chemistry ; Organic chemistry Solid-state spectroscopy and crystallography ; Advanced Battery Materials and Technologies ; Chemical and Physical Properties in Aqueous Solutions
Authors: Tatum Matthews | Ntalane Sello Seroka | Lindiwe Khotseng
Source: International Journal of Chemical Engineering (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Biogenic Silica Derived From Sugarcane Bagasse as a Precursor Material for Unmodified SBA‐15: Physicochemical Properties and Their Use in Biodiesel Production From Spent Oil Sustainable energy production requires innovative approaches to decrease the dependence on nonrenewable resources and reduce environmental impacts. In this proof‐of‐concept study, we investigated green Santa Barbara Amorphous 15 (SBA‐15) catalysts using sugarcane bagasse ash (SCBA) as a silica source and incorporating organic acids and bases to create an eco‐friendly synthesis pathway. These catalysts were applied in the transesterification of waste sunflower oil (WSO) to produce biodiesel. Although the overall biodiesel yields were relatively low, peaking at 5.603% FAME with the L‐cysteine‐modified SBA‐15 catalyst (Lcys‐500), the main objective of this study was to establish the feasibility of employing green SBA‐15 materials as effective catalysts, rather than to optimise reaction parameters or maximise yield. Catalyst characterisation was carried out using X‐ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy with energy‐dispersive X‐ray spectroscopy (SEM–EDS), transmission electron microscopy (TEM) and thermogravimetric analysis (TGA), confirming that the green SBA‐15 retained key structural properties of conventional SBA‐15, including ordered mesoporosity ( p6mm symmetry) and spherical morphology with some variation in pore structure and thermal behaviour. Gas chromatography–mass spectrometry (GC–MS) was employed solely for biodiesel product analysis. FTIR spectra of the biodiesel confirmed successful transesterification, as indicated by characteristic C=O and C–O stretching bands. However, issues such as solidification of the CA‐500‐derived biodiesel and the low yield from the OP‐after calcination sample (0.178%) underscore the need for further refinement. Importantly, catalyst modification strategies, such as surface functionalisation or metal doping, were beyond the scope of this initial study. Overall, the results support the feasibility of producing functional mesoporous SBA‐15 catalysts from agricultural waste through green chemistry approaches. This study lays the groundwork for the development of environmentally friendly silica‐based catalysts, with future research focussed on surface functionalisation to improve catalytic performance ecologically. Bagasse ; Biodiesel production ; Biodiesel ; Thermogravimetric analysis ; Catalysis ; Fourier transform infrared spectroscopy ; Transesterification ; Mesoporous material ; Calcination Mesoporous Materials and Catalysis ; Zeolite Catalysis and Synthesis ; Catalysis and Hydrodesulfurization Studies
Authors: Dzmitry S. Kharytonau | Maria A. Osipenko | Jacek Ryl | Janusz Adamiec | Grzegorz Mordarski | Viktoryia Chaprasava | Konrad Skowron | И. И. Курило | Nils Almqvist
Source: ChemRxiv (preprint, 2025-01-16)
Field: Materials Science — General Materials Science

Effect of Permanganate Ions on Corrosion Inhibition of Mg-Al-Mn Alloys Containing Different Amounts of Li Lithium-containing magnesium alloys are promising materials for high-demanding industrial applications. In the present contribution, three different AZ31 magnesium alloys AZ31-xLi (x = 4, 8, and 12 wt.%) were cast and their corrosion processes were examined in 0.05 M NaCl solution utilizing potassium permanganate as a potential corrosion inhibitor. The microstructure of the alloys was analyzed by scanning electron microscopy. Scanning Kelvin probe force microscopy demonstrated high susceptibility of the alloys to localized corrosion attack. Electrochemical techniques showed high effectiveness of the permanganate inhibitor (up to 97%) at concentrations starting from 10–50 mM. Post-corrosion surface analyses allowed establishment of the corrosion inhibition mechanism based on the reduction of permanganate ions on the surface of AZ31-xLi alloys to form an insoluble protective layer of Mn(IV) oxide. Permanganate ; Manganese ; Corrosion ; Ion ; Inorganic chemistry ; Chemistry ; Metallurgy ; Nuclear chemistry ; Materials science ; Organic chemistry Material Properties and Applications ; Magnesium Alloys: Properties and Applications ; Metallurgical and Alloy Processes
Authors: Martin Stoehr | Todd J. Martı́nez
Source: ChemRxiv (article, 2025-08-30)
Field: Chemistry — Physical and Theoretical Chemistry

Semiempirical Quantum Chemistry in the Age of ab initio Data and Differentiable Programming: I. Differentiable Molecular Orbital Theory Semiempirical quantum chemistry (SQC) methods offer fast quantum chemical insights by constructing and solving a parametric effective minimal basis Fock matrix. Establishing suitable parameterizations has long been a challenging and time-consuming task involving tedious grid searches or costly finite-difference gradients of carefully crafted loss functions based on select experimental data. The growing availability of differentiable programming environments that leverage algorithmic differentiation to obtain complex derivatives together with access to a wealth of reliable reference data from ab initio calculations offers a new and more efficient approach. In this work, we extend a previous, basic implementation of SQC methods in PyTorch [J. Chem. Theory Comput. 16, 4951-4962 (2020)] by including global algorithmic considerations into the code design. This allows for improved general applicability and establishes a robust back-end for rapid SQC parameterizations. In particular, we address the general differentiability of the eigensolver and the iterative SCF procedure. The new implementation offers drastic improvements in computing costs as well as memory footprint and provides increased stability in gradient evaluation. We highlight the importance of these advances and their improvements over existing formulations and illustrate their role in the context of SQC parameterization. Differentiable function ; Ab initio ; Quantum chemistry ; Computational chemistry ; Molecular orbital ; Quantum ; Physics ; Chemistry ; Quantum mechanics ; Mathematics ; Pure mathematics ; Molecule History and advancements in chemistry ; Various Chemistry Research Topics
Authors: Sebastián Feliu Batlle | Federico Rafael García Galván
Source: Archivo Digital UPM (Universidad Politécnica de Madrid) (article, 2025-03-22)
Field: Materials Science — Materials Chemistry

Corrosion and Protection of Metallic Materials Corrosion and Protection of Metallic Materials Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Material Selection and Properties
Authors: J. Zhuang | Qian Zhang | Zhang, Yan | Qian, Ying | Zhou, Aimin
Source: arXiv (Cornell University) (preprint, 2025-01-21)
Field: Chemistry — Organic Chemistry

Retro3D: A 3D-aware Template-free Method for Enhancing Retrosynthesis via Molecular Conformer Information Retrosynthesis plays a crucial role in the fields of organic synthesis and drug development, where the goal is to identify suitable reactants that can yield a target product molecule. Although existing methods have achieved notable success, they typically overlook the 3D conformational details and internal spatial organization of molecules. This oversight makes it challenging to predict reactants that conform to genuine chemical principles, particularly when dealing with complex molecular structures, such as polycyclic and heteroaromatic compounds. In response to this challenge, we introduce a novel transformer-based, template-free approach that incorporates 3D conformer data and spatial information. Our approach includes an Atom-align Fusion module that integrates 3D positional data at the input stage, ensuring correct alignment between atom tokens and their respective 3D coordinates. Additionally, we propose a Distance-weighted Attention mechanism that refines the self-attention process, constricting the model s focus to relevant atom pairs in 3D space. Extensive experiments on the USPTO-50K dataset demonstrate that our model outperforms previous template-free methods, setting a new benchmark for the field. A case study further highlights our method s ability to predict reasonable and accurate reactants. Retrosynthetic analysis ; Conformational isomerism ; Computer science ; Artificial intelligence ; Natural language processing ; Engineering drawing ; Engineering ; Chemistry ; Stereochemistry ; Molecule Oxidative Organic Chemistry Reactions ; Axial and Atropisomeric Chirality Synthesis ; Photochromic and Fluorescence Chemistry
Authors: Aurore E. F. Denjean | David Balcells | Ainara Nova
Source: ChemRxiv (preprint, 2025-06-10)
Field: Chemistry — Organic Chemistry

Impact of Metal and Active Site Configurations in HydrogenationReactions with N-Doped Graphene SingleAtom Catalysts Hydrogenation reactions are well-established transformations in both homogeneous and heterogeneous catalysis and are increasingly explored using single-atom catalysts (SACs). Despite this progress, a comprehensive understanding of the underlying reaction mechanisms remains limited, often restricted to specific systems. Moreover, the precise nature of the active sites is elusive, and their reactivity may be influenced by varying coordination numbers, hetero-atom doping, and other factors. To gain insight into hydrogenation reactions in nitrogen-doped graphene-based SACs, we conducted a thorough investigation into hydrogen transfer across Fe, Co, Mn, and Ru systems, considering different charges, spin states, pyrrolic and pyridinic sites. Our findings reveal substantial deviation from conventional homogeneous and heterogeneous systems, with SACs being strongly influenced by the nature of the active site. Analyses using Natural Bond Orbitals (NBO), natural charge, and NEDA highlighted differences in nitrogen-metal interactions as a key factor driving the observed reactivity variations between Pyrr and Py systems, as well as between Ru and 1st-row metals. Catalysis ; Graphene ; Atom (system on chip) ; Doping ; Metal ; Materials science ; Active site ; Photochemistry ; Inorganic chemistry ; Nanotechnology ; Chemistry ; Optoelectronics ; Organic chemistry ; Metallurgy ; Computer science Nanomaterials for catalytic reactions ; Electrocatalysts for Energy Conversion ; Catalysis and Hydrodesulfurization Studies
Authors: Kamal Kumar | Aparna Dixit | Abhishek Kumar Mishra | Soni Mishra | Ramesh K. Sharma
Source: Scientific Reports (article, 2025-12-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effect of spin polarization on multifunctional physical properties of the quaternary Heusler alloys CrZCoSn (Z = Zr, Hf) for energy technologies: A comprehensive DFT study In this study, we have performed first-principles calculations based on density functional theory (DFT), semi-classical Boltzmann theory, and full-potential linearized augmented plane wave (FP-LAPW) method with generalized gradient approximation (GGA) and Modified Becke-Johnson approach to investigate the structural, electrical, magnetic, optical, and thermoelectric properties of quaternary Heusler alloys CrZCoSn (Z=Zr, Hf). Our study reveals that both alloys are stable in the Type-1 (LiMgPdSn-type, space group F-43 m) structure, which is ferromagnetic in nature. The thermodynamic stability and ferromagnetic (FM) ground state of these HAs are confirmed by relative total energies and by calculated cohesive and formation energies, respectively. The existence of a band gap between the energy bands is elaborated with the hybridization of d-d orbitals among the constituent transition metals of HAs. The calculated magnetic moments of CrZrCoSn and CrHfCoSn alloys are 4.97 and 4.84 µ<sub>B,</sub> respectively, while the specific heat (C<sub>v</sub>) of these alloys is 92.1 and 93.36 J/mol<sup>- 1</sup>K, respectively. These alloys exhibit bulk modules of 117.43 and 118.73 GPa, respectively. Optical characteristics reveal that absorption of electromagnetic radiation takes place across the near UV and visible ranges of the spectrum. The static values of refractive index n(ω) for CrZrCoSn and CrHfCoSn HAs are 5.5 and 5.7, respectively. Results suggest that narrow bandgap (E<sub>g</sub>), high ZT, and spin polarization make our HAs promising candidates for various spintronic, optoelectronic, and thermoelectric applications. Ferromagnetism ; Density functional theory ; Thermoelectric effect ; Band gap ; Spin polarization ; Magnetic moment ; Plane wave ; Electronic structure Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices ; 2D Materials and Applications
Authors: Nadereh Tabrizi | Mostafa Ghafori-Gorab | Amir Kashtiaray | Mahdi Karimi | Hooman Aghamirza Moghim Aliabadi | Setare Adibzadeh | Ali Maleki
Source: Materials Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Application of nanozyme-based biosensors in pesticide residue detection: a review Nanozyme-based biosensors, enable rapid and sensitive detection of pesticide residues in environmental, food, and agricultural samples. They act via catalytic mechanisms like POD, SOD, OXD, CAT, using colorimetric, fluorescent, electrochemical, optical, and other methods. Pesticide residue ; Pesticide ; Biosensor ; Residue (chemistry) ; Agriculture Advanced Nanomaterials in Catalysis ; Biosensors and Analytical Detection ; Carbon and Quantum Dots Applications
Authors: Jiaming Cui | Huimin Chen | Jiaojiao Guo | Zhenfeng Ma | Yi‐Min Jiang | Yijun Liang | Jun‐Xia Li
Source: Zeitschrift für Kristallographie - Crystalline Materials (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Synthesis, structure and fluorescence of a novel zinc(II) polymer based on N-[(3-pyridine)-3-sulfonyl]-threonine Abstract A novel zinc(II) polymer based on pyridine sulfonyl amino acid, namely [Zn(HL)(H 2 O) 2 ] n ·4H 2 O ( 1 ) (HL=(1-carboxylato-2-hydroxypropyl)(pyridin-3-sulfonyl)-threonine), was synthesized by reacting Zn(NO 3 ) 2 ·6H 2 O with H 3 L in a mixed solvent solution of MeCN/EtOH/H 2 O under acidic conditions. Single crystal X-ray diffraction analysis revealed that the polymer 1 crystallized in trigonal crystal system, space group P 3 1 21. Notably, the unit cell of the as-formed polymer 1 contains only one crystallographically independent zinc(II) ion, and the divalent anion ligand HL adopts a coordination pattern of η 1 :η 2 :μ 2 . The zinc(II) central ions are connected by bridging coordination with the HL ligand through pyridyl nitrogen and carboxy oxygen atoms to form an infinite helix chain. Furthermore, numerous hydrogen bonds were observed among these chains, joining them into a 2D supramolecular network. Finally, the complex is stacked along the 3 1 helical axis to yield a three-dimensional supramolecular structure. Additionally, the thermal stability and photoluminescence properties of 1 were determined and discussed. Sulfonyl ; Zinc ; Chemistry ; Supramolecular chemistry ; Crystal structure ; Hydrogen bond ; Crystallography ; Ligand (biochemistry) ; Pyridine ; Coordination polymer ; Thermal stability ; Stereochemistry ; Molecule ; Medicinal chemistry ; Organic chemistry ; Receptor Metal-Organic Frameworks: Synthesis and Applications ; Crystal structures of chemical compounds ; Organometallic Compounds Synthesis and Characterization