jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rameshwar Adhikari | Patrícia T. Campana | Yvonne Shuen Lann Choo | Marcos L. Dias | Cláudio Gouvêa dos Santos | Christopher M. Fellows | Michael Heß | Romain Lucas | Christine K. Luscombe | Peter E. Mallon | Jan Merna | Marloes Peeters | Tien Thuy Quach | Patrick Théato | Paul D. Topham | Jiřı́ Vohlı́dal | Michael G. Walter
Source: Pure and Applied Chemistry (article, 2024-06-08)
Field: Chemistry — Organic Chemistry

An exercise-based international polymer syllabus Abstract The IUPAC Subcommittee on Polymer Education has been pursuing the development of a compact syllabus covering the essential topics required for a tertiary education in polymer science, with numerical and short answer exercises addressing each topic. The primary goal of the document is to provide a framework for a complete course made freely available worldwide so that any educator can implement a professionally-curated course in polymer science for their students without needing expensive textbooks or reliable internet access. An important secondary goal is to popularize the use of approved IUPAC terminology in polymer science by using it consistently throughout the document and providing references to IUPAC source documents. Professor Melissa Chin Han Chan was an active and enthusiastic participant in the project who played a significant role in its design and implementation. The late Professor Richard ‘Dick’ Jones also had a keen interest in the project and had a great influence on its direction and structure. This brief note is dedicated to these two illustrious polymer scientists. Syllabus ; Terminology ; Chemical nomenclature ; Chemistry ; Library science ; The Internet ; Mathematics education ; Computer science ; Engineering management ; Engineering ethics ; World Wide Web ; Engineering ; Psychology ; Organic chemistry ; Linguistics ; Philosophy Chemistry and Stereochemistry Studies ; History and advancements in chemistry ; Analytical Chemistry and Chromatography
Authors: Salif Sow | Felix Odame | Ngoné Diouf | Ibrahima Elhadji Thiam | Ousmane Diouf | Javier Ellena | Zenixole R. Tshentu | Mohamed Gaye
Source: International Research Journal of Pure and Applied Chemistry (article, 2024-06-11)
Field: Chemistry — Organic Chemistry

Syntheses and X-ray Structure of N-(Benzothiazol-2-yl)-3-chlorobenzamide The reaction of 3-chloro-benzoyl chloride and 2-aminobenzothiazole in the presence of potassium thiocyanate yielded a yellowish solid C15H10ClN3OS2 (1). Reaction of 1 with cobalt chloride yield a yellowish solid C14H11ClN2O2S (2) which gives crystal suitable for X-ray analyses. The compounds were characterized by elemental analyses FTIR spectroscopy and melting point measurement. Compound 2 crystallizes in the triclinic space group Pī with the following parameters: a = 7.0299(2) Å b = 7.0466(2) Å c = 14.5490(2) Å a = 103.844(3)° β = 92.929(2)° g = 107.291(3) V = 662.33(4) Å3 Z= 2 R1 = 0.030 wR2 = 0.034. The asymmetric unit of (2) consists of one molecule in which the 3-chloro phenyl moiety and the benzothiazole-2-yl moiety form a dihedral angle of 6.417(4)°. An intramolecular O—H···O hydrogen bond occurs. In the crystal O—H···N and N—H···O hydrogen bonds link the molecules forming layers parallel to the ac plane. Chemistry ; Triclinic crystal system ; Moiety ; Benzothiazole ; Potassium thiocyanate ; Dihedral angle ; Hydrogen bond ; Intramolecular force ; Crystallography ; Molecule ; Crystal structure ; Fourier transform infrared spectroscopy ; Medicinal chemistry ; Stereochemistry ; Inorganic chemistry ; Organic chemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Structural and Chemical Analysis of Organic and Inorganic Compounds
Authors: Enze Li | Mingxin Dong | Dong-Sheng Ding | Bao‐Sen Shi | Guang‐Can Guo | Franco Nori
Source: arXiv (Cornell University) (preprint, 2024-06-13)
Field: Chemistry — Spectroscopy

All-optically tunable enantio-selectivity and chirality transfer Detecting and controlling the chirality of materials play an essential role in exploring nature, providing new avenues for material creation, discrimination, and manipulation. In such tasks, chiral reagents are essential in defining or enhancing the chiral dichroism response. However, ignoring their influences on the symmetry of the medium hamper the ability to control and induce asymmetric synthesis. Here, we propose a simple but versatile chirality transfer method for synthesizing and manipulating the chirality of medium. The proposed method induces the dispersion of light in a neutral atomic system, allowing to deterministically and tunably control the chirality transfer using a helical field. First, we theoretically analyze the mechanism for this optically induced chirality transfer. Afterwards, we experimentally study the enantio-sensitive feature of the medium exposed to the auxiliary chiral field. This result can be suppressed or enhanced in a deterministic enantio-selection, opening up an efficient way to manipulate asymmetric synthesis. Chirality (physics) ; Selectivity ; Optically active ; Chemistry ; Materials science ; Photochemistry ; Physics ; Catalysis ; Organic chemistry ; Quantum mechanics ; Chiral symmetry Molecular spectroscopy and chirality ; Axial and Atropisomeric Chirality Synthesis ; Analytical Chemistry and Chromatography
Authors: Nodira Amanova | Khayit Turaev | А.T. Dzhalilov | Abror Nomozov | Elyor Sottikulov | Yulduz Makhmudova
Source: Recent Contributions to Physics (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

A STUDY ON PHYSICO-CHEMICAL PROPERTIES OF MODIFIED SULFUR CONCRETE In this article, the polymerization reaction of elemental sulfur with organic modifiers is studied, and the optimal conditions of the modification process are presented. Also, the process of obtaining polymer sulfur concrete from modified sulfur is presented. Initially, elemental sulfur is heated to a temperature of 140-145 0C, aniline hydrochloride is added, and the temperature of the reaction is raised to 160 0C for 45 minutes. The average density of this obtained sulfur concrete sample was 2382 kg/m3. Sulfur-based concrete was obtained using the modified sulfur obtained in this process. Sulfur-based concrete was obtained by taking 56% sand, 14% ash, and 30% modified sulfur. Physico-chemical properties of sulfur concrete obtained based on modified sulfur and modified sulfur were studied and analyzed using X-ray phase analysis, IR-spectroscopy, scanning electron microscope, gamma-spectroscopy, and X-ray analysis. Also, the thermal analysis of modified sulfur-based concrete was studied using differential-thermal and thermogravimetric analysis. It was calculated that the average particle size d(nm) of the obtained polymer sulfur concrete is equal to 84.14 according to the Debaya-Sherrera equation. Sulfur ; Environmental science ; Materials science ; Metallurgy Structural mechanics and materials
Authors: Dr. Elena Novikova
Source: American Journal Of Nano Science And Technology (article, 2024-06-30)
Field: Materials Science — Materials Chemistry

Exploring Nanotechnology's Potential in Photovoltaic Devices Nanotechnology has emerged as a transformative force in photovoltaic (PV) technology, addressing the critical limitations of conventional solar cells such as low efficiency, high production costs, and limited light absorption. By integrating nanostructured materials—such as quantum dots, carbon nanotubes, and plasmonic nanoparticles—PV devices can achieve enhanced light harvesting, charge transport, and thermal management. This article reviews recent advancements in nanotechnology-enabled photovoltaic systems, focusing on material innovations, structural design, and hybrid configurations. The discussion highlights how nanoscale engineering can lead to cost-effective, high-efficiency solar solutions that support the global transition to renewable energy. Photovoltaic system ; Renewable energy ; Photovoltaics ; Solar energy ; Thermal ; Quantum dot ; Plasmon Chemical and Physical Properties of Materials ; Solar-Powered Water Purification Methods ; Carbon Nanotubes in Composites
Authors: Junqi Liu
Source: Applied and Computational Engineering (article, 2024-09-20)
Field: Chemistry — Organic Chemistry

Study on UV-Curable Acrylic Clear Viscoelastic Materials with Grafted Structures Flexible substrates are crucial for wearable electronic strain sensors, but achieving biocompatibility, low cost, and aesthetic appeal alongside good mechanical performance remains challenging. Acrylic-based clear viscoelastic films (CVFs) are gaining attention due to their excellent transparency and potential for enhanced mechanical properties. This study synthesized copolymers CVF1-4 with varying branch content using soft monomers 2-ethylhexyl acrylate (2-EHA), butyl acrylate (n-BA), and functional monomer acrylic acid (AA). Employing a "grafting-through" strategy, small molecule monomers, ATRP-synthesized oligomer pBA25, and photoinitiator 1,6-hexanediol diacrylate (HDDA) were in-situ polymerized under UV light to form transparent, flexible elastic films CVF1-4. Between -20 to 80 C, CVF1-4 demonstrated excellent mechanical properties such as low modulus (in the kPa range), low glass transition temperature (below -20 C), large deformation (500-600%), and high strain recovery rate (&gt;95%). Among them, CVF3 with 15% branching showed a balanced comprehensive performance, exhibiting primarily elastic behavior at room temperature. Therefore, selecting appropriate molecular composition and grafting structure provides a simple and customizable solution for optimizing CVF properties. Viscoelasticity ; Materials science ; Composite material ; Polymer science ; Polymer chemistry Advanced Polymer Synthesis and Characterization
Authors: Caroline Chick Jarrold
Source:  (article, 2024-02-04)
Field: Materials Science — Materials Chemistry

2024 Molecular and Ionic Clusters Gordon Research Conference and Gordon Research Seminar The Gordon Research Conference (GRC) and Gordon Research Seminar (GRS) on Molecular and Ionic Clusters were held at the Four Points Sheraton / Holiday Inn Express in Ventura, California from February 4 -9, 2024.The meeting covered a variety of scientific topics and the content presented was highly rated by participants. Conference ParticipantsThe Conference was well-attended with 130 participants.Scientists from academia represented 88% of the participants while attendees from government accounted for 10%, and those from academic/industrial accounted for 2%.The meeting also attracted a strong mix of young investigators and senior scientists.Students and post-docs accounted for 53% of all attendees.Approximately 33% of the participants at the 2024 meeting were women. Ionic bonding ; Computer science ; Library science ; Engineering physics ; Chemistry ; Engineering ; Ion ; Organic chemistry Advanced Nanomaterials in Catalysis
Authors: Philipp Erdmann | Manuel Schmitt | Lukas M. Sigmund | Felix Krämer | Frank Breher | Lutz Greb
Source: Angewandte Chemie (article, 2024-03-13)
Field: Chemistry — Physical and Theoretical Chemistry

How to Deal with Charge in the Ranking of Lewis Acidity: Critical Evaluation of an Extensive Set of Cationic Lewis Acids Abstract The quantification of Lewis acidity is of fundamental and applied importance in chemistry. However, if neutral and charged Lewis acids are compared, a coherent ranking has been elusive, and severe uncertainties were accepted. With this study, we present a systematic computational analysis of Lewis base affinities of 784 mono‐, di‐ and tricationic Lewis acids and their comparison with 149 representative neutral Lewis acids. Evaluating vacuum fluoride ion affinities (FIA) reveals a charge‐caused clustering that prohibits any meaningful ranking. Instead, solvation‐corrected FIA solv is identified as a metric that overcomes charge sensitivity in a balanced manner, allowing for a coherent evaluation of Lewis acidity across varying charge states. Analyzing the impact of molecular volume on solvation‐induced FIA damping provides rationales for fundamental trends and guidelines for the choice or design of neutral and cationic Lewis acids in the condensed phase. Exploring alternative scales, explicit counteranion effects, and selected experimental case studies reaffirms the advantages of solvation‐corrected FIA solv as the most versatile and practical approach for the quantitative ranking of general (thermodynamic) Lewis acidity. Cationic polymerization ; Lewis acids and bases ; Chemistry ; Ranking (information retrieval) ; Charge (physics) ; Set (abstract data type) ; Computational chemistry ; Organic chemistry ; Catalysis ; Computer science ; Information retrieval ; Physics Crystallography and molecular interactions ; Chemical Synthesis and Reactions ; Organoboron and organosilicon chemistry
Authors: Shijun Long | Fan Chen | Han Ren | Yali Hu | Yiwan Huang | Chao Chen | Xuefeng Li
Source: Preprints.org (preprint, 2024-02-27)
Field: Chemistry — Organic Chemistry

Ion-cross-linked Hybrid Photochromic Hydrogels with Enhanced Mechanical Properties and Shape Memory Behaviour Shape-shifting polymers usually require not only reversible stimuli-responsive ability, but also strong mechanical properties. A novel shape-shifting photochromic hydrogel system was designed and fabricated through embedding hydrophobic spiropyran (SP) into double polymeric network (DN) by micellar copolymerization. Here, sodium alginate (Alg) and poly acrylate-co-methyl acrylate-co-spiropyran (P(SA-co-MA-co-SPMA)) were employed as the first network and the second network respectively to realize high mechanical strength. After soaked in the CaCl2 solution, the carboxyl groups in the system undergo metal complexation with Ca2+ to enhance the hydrogel. Moreover, after the hydrogel is exposed to UV-light, the closed isomer of spiropyran in the hydrogel network can be converted into an open zwitterionic isomer MC, which is considered to interact with Ca2+ ions. Interestingly, Ca2+ and UV-light responsive programmable shape of the copolymer hydrogel can recover to its original form by immersing in pure water. Since its excellent metal ion and UV-light stimuli-responsive and mechanical properties, the hydrogel has potential applications in the field of soft actuators. Photochromism ; Self-healing hydrogels ; Ion ; Materials science ; Shape-memory alloy ; Composite material ; Nanotechnology ; Chemistry ; Polymer chemistry ; Organic chemistry Polydiacetylene-based materials and applications
Authors: Xiaoke Huang
Source: Science and Technology of Engineering Chemistry and Environmental Protection (article, 2024-11-12)
Field: Chemistry — Analytical Chemistry

Advances and Application Prospects of Spectrometers and Their Key Technologies. Spectrometers are key devices for analyzing the structure and properties of substances. They have been widely applied in various fields such as chemistry, physics, biology, environmental monitoring, and astronomy. This article aims to review the classification, core technologies, application areas, and development trends of spectrometers. The article elaborates on the working principles, classification, and key technologies of spectrometers, and discusses their application in different fields and future development directions. In addition, this article also classifies different types of spectrometers, including monochromatic spectrometers, polychromatic spectrometers, infrared spectrometers, etc., and analyzes their respective advantages and disadvantages. The article particularly emphasizes the latest advancements in light source technology, spectrometry, detection technology, and data processing technology. At the same time, this article also outlines the extensive application of spectrometers in various fields. Key (lock) ; Spectrometer ; Core (optical fiber) ; Field (mathematics) Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Optical Polarization and Ellipsometry
Authors: Mohammad Maarouf | Ammar Kheder Ismaiel
Source: Steps for civil, constructions and environmental engineering. (article, 2024-10-12)
Field: Chemistry — Organic Chemistry

&lt;b&gt;A Simple and Sensitive Spectrophotometric Method for the Determination of Copper(II) in Aqueous Solutions Using a Novel Schiff Base Reagent&lt;/b&gt; A rapid, accurate, and sensitive spectrophotometric method has been developed for the determination of copper(II) in aqueous solutions. This method utilizes a newly synthesized reagent, 3-hydroxy-4-[(2-hydroxy benzylidene) amino] naphthalene sulphonic acid-1. The reagent reacts with Cu(II) ions in Britton–Robinson buffer at pH 7 and room temperature to form a stable orange complex with a maximum absorbance at λmax = 430 nm. Job's method yielded a 1:2 metal-to-ligand stoichiometry. The method demonstrated a high molar absorptivity of 3.24 × 104 L mol-1 cm-1 and a stability constant (βk) of 0.5749 × 103, with Beer's law being obeyed over the concentration range of 0.3–6 mg L-1. The detection limit was established at 0.0058 mg L⁻¹, and precision studies yielded relative standard deviations (RSD) ranging from 0.25% to 5.26%, with recovery values ranging from 95% to 102.5%. These results demonstrate the proposed method as a simple, cost-effective, and reliable approach for copper determination in aqueous systems, with potential applications in environmental monitoring and water quality assessment. Molar absorptivity ; Aqueous solution ; Absorbance ; Reagent ; Detection limit ; Buffer solution ; Spectrophotometry ; Copper ; Analytical Chemistry (journal) Inorganic and Organometallic Chemistry ; Electrochemical Analysis and Applications
Authors: Katarzyna Włodarska | Katarzyna Pawlak‐Lemańska | Jarosław Chmielewski | Ewa Sikorska
Source:  (review, 2024-04-08)
Field: Chemistry — Analytical Chemistry

Near-infrared (NIR) Spectroscopy as a Non-Destructive Tool for Fruit Quality Monitoring: A Mini Review Near-infrared spectroscopy ; Spectroscopy ; Quality (philosophy) ; Infrared ; Remote sensing ; Materials science ; Environmental science ; Computer science ; Optics ; Geology ; Physics ; Astronomy Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Jinyu Hu | Yuxin Hu | Hui Zhu | Hui‐Yan Zhao | Chao He | Xihu Wang
Source: ChemPlusChem (article, 2024-10-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Carbonatoperoxovanadates with Strong Second‐Harmonic Generation: Insights from First‐Principles Calculations on Anisotropic Structures and Optical Parameters Carbonatoperoxovanadates are considered as promising functional materials in optoelectronic devices due to their excellent optical properties, particularly strong second-harmonic generation (SHG) response. However, the relationship between their geometric structures and optical properties remains unclear. Herein, the structural, electronic, and optical properties of carbonatoperoxovanadates A<sub>3</sub>VO(O<sub>2</sub>)<sub>2</sub>CO<sub>3</sub> (A=K, Rb, and Cs) were investigated using first-principles calculation. Results suggest that high-density and parallel arrangement of nonlinear optical active [VO(O<sub>2</sub>)<sub>2</sub>CO<sub>3</sub>] units are conducive to generating large SHG response in A<sub>3</sub>[V(O<sub>2</sub>)<sub>2</sub>O]CO<sub>3</sub>. Optical anisotropy was observed. Birefringence values for A<sub>3</sub>[V(O<sub>2</sub>)<sub>2</sub>O]CO<sub>3</sub> were comparable to those of commonly used infrared nonlinear optical materials. Specifically, results of tiny optical characteristics (local dipole moments, HUMO-LUMO gap, polarizability anisotropy, and hyperpolarizability) indicate that asymmetry [VO(O<sub>2</sub>)<sub>2</sub>CO<sub>3</sub>] is an excellent nonlinear optical active functional unit, owing to the synergistic effect between its non-centrosymmetric nonlinear optical elements. This study elucidates the structure-property relationship of carbonatoperoxovanadates, offering valuable insights for designing novel high-performance SHG materials. Hyperpolarizability ; Polarizability ; Nonlinear optical ; Second-harmonic generation ; Anisotropy ; Dipole ; Birefringence ; Materials science ; Density functional theory ; Optoelectronics ; Nonlinear optics ; Polarization (electrochemistry) ; Nonlinear system ; Molecular physics ; Chemistry ; Optics ; Computational chemistry ; Physics ; Physical chemistry ; Molecule Crystal Structures and Properties ; Polyoxometalates: Synthesis and Applications ; Vanadium and Halogenation Chemistry
Authors: Tamara Papp | Péter R. Nagy | Tamás Kégl
Source: ChemRxiv (preprint, 2024-12-18)
Field: Chemistry — Organic Chemistry

Advanced computation of enthalpies for a range of hydroformylation reactions with a predictive power to match experiments While hydroformylation is a central homogeneous catalytic industrial processes, we find a relatively large (17 kcal/mol) scatter of DFT reaction enthalpies with a range of widely-employed DFT methods, unexpected in organic chemistry. Thus, we obtained gold standard hydroformylation enthalpies for a large variety of substrates exploiting the local natural orbital method. The corresponding hydroformylation enthalpies of ethylene and propylene agree with the experiments within a few tenth of a kcal/mol. This predictive power enabled the study of nuanced trends in the hydroformylation for a wide range of aliphatic and aromatic substrates as a function of chain elongation, branching, and substituent effects. Predictive power ; Computation ; Hydroformylation ; Range (aeronautics) ; Power (physics) ; Computer science ; Chemistry ; Physics ; Thermodynamics ; Engineering ; Aerospace engineering ; Organic chemistry ; Catalysis ; Algorithm ; Rhodium Chemical Thermodynamics and Molecular Structure ; Adsorption, diffusion, and thermodynamic properties of materials ; Phase Equilibria and Thermodynamics
Authors: RASHID MOMIN
Source:  (preprint, 2024-01-03)
Field: Materials Science — Materials Chemistry

Nuclear Reactor Safety: A Two-Layered Paradigm with (Zr3Si2) Neutron Reflector and Bio shield in BWRX-300 SMR Integrating a (Zr3Si2) Composite Neutron Reflector and Concrete-Lead Alloy Bio shield in a Boiling Water SMR.This research demonstrates the potential of a dual-layered system to enhance safety in nuclear reactors, showcasing synergistic performance in neutron reflection and radiation absorption.The thick concrete-lead bio shield effectively contains neutrons formed during fission, maintaining optimal neutron economy.The study evaluates various composites for neutron reflection and supports the use of Zirconium-Silicon alloy due to its proven efficacy.The selected (Zr3Si2) composite-based neutron reflector ensures the containment and reflection of electrons during the fission process.The research delves into microstructure and phase diagrams of the alloys, emphasizing a meticulous rolling procedure in manufacturing for a uniformly integrated structure.Real-world applicability is highlighted within BWRX-300 SMR reactors.This work represents a significant step in fortifying safety standards and explores innovative solutions for neutron reflection in nuclear reactors. Shield ; Reflector (photography) ; Nuclear engineering ; Neutron ; Nuclear reactor ; Environmental science ; Nuclear physics ; Physics ; Engineering ; Geology ; Optics Nuclear Materials and Properties ; Nuclear Physics and Applications ; Graphite, nuclear technology, radiation studies
Authors: А.К. Ахмедов | А. Ш. Асваров | E. K. Murliev | З.В. Шомахов
Source: Physical and Chemical Aspects of the Study of Clusters Nanostructures and Nanomaterials (article, 2024-12-15)
Field: Materials Science — Materials Chemistry

Особенности локализации примеси Al, Ga и In в слоях на основе ZnO Al, Ga In ZnO Materials science ZnO doping and properties ; Advanced Materials and Semiconductor Technologies ; Metallurgical and Alloy Processes