jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mahdi Shirali | Shohre Rouhani | Kamaladin Gharanjig | Fatemeh Mirhashemi
Source: BMC Chemistry (article, 2024-08-19)
Field: Chemistry — Physical and Theoretical Chemistry

Exploring solvatochromism: a comprehensive analysis of research data of the solvent -solute interactions of 4-nitro-2-cyano-azo benzene-meta toluidine This study investigates the solvatochromic behavior of a new D1 disperse dye, focusing on the 4-nitro-2-cyano-azo-Benzene-metaToluidine type. Using UV-visible spectroscopy, we analyze the dye's performance in single solvents and binary mixtures. Our analysis includes the evaluation of solvent polarity parameters and dye structure parameters, with emphasis on the longest wavelength intramolecular charge transfer absorption band. We identify nonlinear and linear patterns in the electronic transition energies plots with respect to solvent composition. Statistical analysis considers correlation coefficients, root mean squared error, mean absolute percentage error, and other parameters, providing insights into data accuracy and precision. This experimental and statistical study explores the absorption spectrum, wavelength characteristics, absorption energy, and polarity of a novel azo dye across various solvent and solute environments. These findings contribute to a comprehensive understanding of the dye's photophysical and photochemical properties, potentially enabling applications in optical sensors and advanced materials. Solvatochromism ; Intramolecular force ; Solvent ; Benzene ; Absorption (acoustics) ; Absorption spectroscopy ; Polarity (international relations) ; Nitro ; Spectroscopy ; Chemistry ; Photochemistry ; Materials science ; Optics ; Organic chemistry ; Physics Photochemistry and Electron Transfer Studies ; Photochromic and Fluorescence Chemistry ; Free Radicals and Antioxidants
Authors: Jyoti Gupta | Dimpy Rani | Lalit Mohan Nainwal | Reena Badhwar
Source: Chirality (article, 2024-01-21)
Field: Chemistry — Spectroscopy

Advancement in chiral heterocycles for the antidiabetic activity For the synthesis and development of pharmaceuticals, chirality is an important structural component. Chiral heterocyclic compounds have annoyed the interest of synthetic chemists who are working to create useful and efficient techniques for these molecules. As indicated by the expanding number of chiral drugs created in the last two decades, the link between chirality and pharmacological activity has become more important in the pharmaceutical and biopharmaceutical industries. Approximately 65% of currently used drugs are chiral, and many of them are promoted as racemates in many circumstances. There are a growing number of new chiral heterocyclic compounds with important biological properties and intriguing uses in medical chemistry and drug discovery. In this study, we review current breakthroughs in chiral heterocycles and their different physiological activities that have been published in the last year (from 2010 to early 2023). This study focuses on the current trends in the use of chiral heterocycles in drug design and the creation of several powerful and competent candidates for diabetic illnesses. Chemistry ; Chirality (physics) ; Biopharmaceutical ; Drug discovery ; Combinatorial chemistry ; Nanotechnology ; Biochemical engineering ; Biochemistry ; Biotechnology ; Chiral symmetry breaking Analytical Chemistry and Chromatography ; Chemical Synthesis and Analysis ; Carbohydrate Chemistry and Synthesis
Authors: Assia Hamada | Yu Kyoung Ryu | Andrés Velasco | M. Belén Gómez-Mancebo | Sergio Fernández Carretero | F. Calle | Javier Martı́nez
Source: iScience (article, 2024-12-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Boosting flexible laser-induced graphene supercapacitors performance through double pass laser processing This study proposes a simple and cost-effective approach to enhance the performance of supercapacitors based on laser-induced graphene (LIG). The use of two consecutive laser passes using the same CO<sub>2</sub> engraver on polyimide film led to the expansion in the size of the pores, the increase in the graphitization degree, and the densification of the produced material. These changes in the morphology and chemical structure of the LIG impacted positively its electrochemical performance when it was used as an electrode for supercapacitors. The best achieved material displayed the following results: (a) an enhancement of the areal energy density from 0.77 to 2.20 μWh/cm<sup>2</sup> at 0.05 mA/cm<sup>2</sup>, (b) a reduction of 60% in the equivalent series resistance, (c) high cycling stability with a capacitance retention rate of 91% after 10.000 cycles, (d) high performance stability under mechanical tests at different angles, and (e) green LED illumination under configuration in series. Boosting (machine learning) ; Supercapacitor ; Graphene ; Laser ; Materials processing ; Nanotechnology ; Materials science ; Green laser ; Optoelectronics ; Chemistry ; Computer science ; Physics ; Electrochemistry ; Engineering ; Process engineering ; Optics ; Artificial intelligence ; Electrode Supercapacitor Materials and Fabrication ; Graphene research and applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: The‐Long Phan | Lê Việt Cường | Vũ Đình Lãm | Dang Ngoc Toan
Source: Beilstein Journal of Nanotechnology (article, 2024-11-11)
Field: Materials Science — Materials Chemistry

Various CVD-grown ZnO nanostructures for nanodevices and interdisciplinary applications This work presents a simple chemical vapour deposition (CVD) method to grow ZnO nanostructures. By annealing Zn powder under atmospheric pressure conditions, we collected nanocrystals with various morphologies, including rods, pencils, sheets, combs, tetrapods, and multilegs. Raman scattering study reveals that the samples are monophasic with a hexagonal structure, and fall into the <i>P</i>6<sub>3</sub> <i>mc</i> space group. Depending on the morphology and crystal quality, their photoluminescence spectra have only a strong UV emission associated with the exciton radiative recombination, or both UV and defect-related visible emissions with their relative intensity ratio varying with the excitation power density. The obtained results prove that ZnO exhibits many novel nanostructures that can foster the development of next-generation optoelectronic nanodevices and new applications in biological and biomedical fields. Materials science ; Nanotechnology ; Nanostructure ZnO doping and properties ; Copper-based nanomaterials and applications ; Quantum Dots Synthesis And Properties
Authors: Qiudie Zhao | Hongfu Li | Xiaowu Luo | Yanjie Shi | Jian Li | Chen Wang | Yanming Liu | Xianghong Lv
Source: Materials and Corrosion (review, 2024-09-11)
Field: Materials Science — Metals and Alloys

Research on Pulse Current Cathodic Protection Technology for Long‐Distance Pipeline: A Review ABSTRACT As an important infrastructure for oil and gas transportation, the safe and stable operation of long‐distance pipelines is significant for guaranteeing national energy security and economic development. However, pipelines are susceptible to corrosion due to various factors. Therefore, it is crucial to take effective corrosion protection measures. Pulse current cathodic protection technology, as an advanced pipeline corrosion protection technology, is superior to traditional cathodic protection technology. This paper mainly summarizes the research progress of pulse current cathodic protection technology for long‐distance pipelines in recent years. It briefly discusses the protection mechanism, characteristic parameters, challenges, and development trends of pulse current cathodic protection technology, which provides a useful reference for the further promotion and application of pulse current cathodic protection technology for long‐distance transport pipelines. Cathodic protection ; Current (fluid) ; Pipeline (software) ; Electrical engineering ; Pulse (music) ; Computer science ; Engineering ; Voltage ; Mechanical engineering ; Physics ; Anode Hydrogen embrittlement and corrosion behaviors in metals ; Non-Destructive Testing Techniques ; Electrical Fault Detection and Protection
Authors: David Beyer | Paola Beatriz Torres | Sebastian Pineda | Claudio F. Narambuena | Jean‐Noël Grad | Peter Košovan | Pablo M. Blanco
Source: The Journal of Chemical Physics (preprint, 2024-07-12)
Field: Materials Science — Surfaces, Coatings and Films

pyMBE: The Python-based molecule builder for ESPResSo We present the Python-based Molecule Builder for ESPResSo (pyMBE), an open source software application to design custom coarse-grained (CG) models, as well as pre-defined models of polyelectrolytes, peptides, and globular proteins in the Extensible Simulation Package for Research on Soft Matter (ESPResSo). The Python interface of ESPResSo offers a flexible framework, capable of building custom CG models from scratch. As a downside, building CG models from scratch is prone to mistakes, especially for newcomers in the field of CG modeling, or for molecules with complex architectures. The pyMBE module builds CG models in ESPResSo using a hierarchical bottom-up approach, providing a robust tool to automate the setup of CG models and helping new users prevent common mistakes. ESPResSo features the constant pH (cpH) and grand-reaction (G-RxMC) methods, which have been designed to study chemical reaction equilibria in macromolecular systems with many reactive species. However, setting up these methods for systems, which contain several types of reactive groups, is an error-prone task, especially for beginners. The pyMBE module enables the automatic setup of cpH and G-RxMC simulations in ESPResSo, lowering the barrier for newcomers and opening the door to investigate complex systems not studied with these methods yet. To demonstrate some of the applications of pyMBE, we showcase several case studies where we successfully reproduce previously published simulations of charge-regulating peptides and globular proteins in bulk solution and weak polyelectrolytes in dialysis. The pyMBE module is publicly available as a GitHub repository (https://github.com/pyMBE-dev/pyMBE), which includes its source code and various sample and test scripts, including the ones that we used to generate the data presented in this article. Python (programming language) ; Programming language ; Computer science ; Operating system Polymer Surface Interaction Studies ; Electrostatics and Colloid Interactions ; Surfactants and Colloidal Systems
Authors: S. H. Kim | Junyoung Seo | Jieun Koo | Jiwon Chang | Gangtae Jin | Hyeuk Jin Han
Source: iScience (review, 2024-11-22)
Field: Materials Science — Materials Chemistry

Topological semimetals for advanced node interconnects Natural sciences; Physics; Quantum physics. Topology (electrical circuits) ; Node (physics) ; Computer network ; Nanotechnology ; Computer science ; Materials science ; Physics ; Engineering ; Electrical engineering ; Quantum mechanics Graphene research and applications ; Molecular Junctions and Nanostructures ; Surface and Thin Film Phenomena
Authors: Shasha Yan | Ling Li | Hong Zhang | Qiubo Fu | Xingbo Ge
Source: Nanomaterials (article, 2024-04-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Flexible Sandwich-Shaped Cellulose Nanocrystals/Silver Nanowires/MXene Films Exhibit Efficient Electromagnetic-Shielding Interference Performance The electromagnetic pollution problem is becoming increasingly serious due to the speedy advance of electronic communication devices. There are broad application prospects for the development of flexible, wearable composite films with high electromagnetic interference (EMI)-shielding performance. The MX@AC composite films were prepared from MXene, silver nanowires (AgNWs) and cellulose nanocrystals (CNCs) with a sandwich structure. Benefiting from the upper and lower frame structure formed by winding 1D AgNWs and CNC, the tensile strength of the MX@AC was improved to 35 MPa (12.5 wt% CNC content) from 4 MPa (0 wt% CNC content). The high conductivity of MXene and AgNWs resulted in the MX@AC composite film conductivity up to 90,670 S/m, EMI SE for 90 dB, as well as SSE/t up to 7797 dB cm<sup>2</sup> g<sup>-1</sup>. And the MX@AC composite film was tested for practical application, showing that it can effectively isolate electromagnetic waves in practical application. Materials science ; Composite number ; Electromagnetic shielding ; Electromagnetic interference ; Composite material ; EMI ; Ultimate tensile strength ; Optoelectronics ; Telecommunications ; Computer science Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies
Authors: K. Linganna | Young-Ouk Park | Jin-Ho Kim | Jisun Lee | Jong Chan Won | Yun Ho Kim | Won‐Taek Han | Bok Hyeon Kim
Source: Scientific Reports (article, 2024-11-12)
Field: Materials Science — Ceramics and Composites

Low dielectric properties of alkali-free aluminoborosilicate fiber glasses for PCB applications at 10 GHz Alkali-free aluminoborosilicate glasses without (GDMC-Si) and with La<sub>2</sub>O<sub>3</sub> addition (GDMC-La) were fabricated with an aim to develop low dielectric glass fibers for use in printed circuit boards (PCBs) as a reinforcing material in high-speed 5G/6G telecommunications application. This study presents the structural, thermo-physical, and dielectric properties of the glasses. The decrease in glass transition temperature (T<sub>g</sub>) and the increase in coefficient of thermal expansion (CTE) were found by the addition of SiO<sub>2</sub> and La<sub>2</sub>O<sub>3</sub> in the present glass system, which are due to the depolymerization of the glass networks confirmed by the FTIR analysis. The dielectric constants (Dk) and the dissipation factors (Df) of the glasses were investigated at a high frequency of 10 GHz. The Dk values of the GDMC-Si and GDMC-La glass systems reached a minimum of 4.50 and 4.75, while their Df values reached a minimum of 2.86 × 10<sup>-3</sup> and 3.01 × 10<sup>-3</sup>, respectively. Notably, the Dk and Df values of the present glasses were lower than the commercial E-glass (Dk: 6.9, Df: 7.0 × 10<sup>-3</sup> at 10 GHz) and L-glass (Dk: 4.8, Df: 3.0 × 10<sup>-3</sup> at 10 GHz). Glass fibers with a diameter of 10 μm were successfully drawn by the continuous melt-spinning process and their mechanical properties were investigated. Alkali metal ; Dielectric ; Fiber ; Materials science ; Glass fiber ; Computer science ; Optoelectronics ; Composite material ; Chemistry ; Organic chemistry Glass properties and applications ; Microwave Dielectric Ceramics Synthesis ; Microwave-Assisted Synthesis and Applications
Authors: Daniela Vieira | Cat‐Thy Dang | Rachel Monk | Samuel Angel | Alexis Marion | Uwe Gbureck | Edward J. Harvey | Géraldine Merle
Source: Applied Sciences (article, 2024-08-13)
Field: Materials Science — Biomaterials

Infection Control with Antimicrobial Solid-State ZnO Nanoparticles on Silk Fibroin Gauze Conventional antibiotic treatments for wound infections have the risk of developing microbial resistance, necessitating the search for innovative, alternative solutions like nanoparticles as advanced antibiotics. This work introduces a novel approach for managing acute and chronic wounds by creating an active wound dressing designed to both protect and eliminate bacteria from the injury site. We focused on the electroless deposition of large zinc oxide nanoparticles (ZnO NPs,), aiming for a particle size of around 200 nm to reduce cytotoxicity, onto electrospinned silk fibroin (SF) gauze. We assessed the biocompatibility and antimicrobial effectiveness of the ZnO NP-embedded silk dressing against gram-positive (Staphylococcus aureus) and gram-negative (Pseudomonas aeruginosa) bacteria. Our analysis indicates that incorporating ZnO nanoparticles into silk wound dressings maintains biocompatibility, achieving 70% cell viability while suppressing the growth of S. aureus and P. aeruginosa, particularly during the initial 24 h after application. By employing 200 nm particle sizes, we facilitated a significant release of zinc ions without producing harmful reactive oxygen species (ROSs) that could damage both bacteria and host tissues. These findings emphasize the therapeutic potential of bioresorbable bandages enhanced with large ZnO nanoparticles, presenting an innovative approach to clinical wound treatment. Fibroin ; Materials science ; Antimicrobial ; Solid-state ; SILK ; Polymer science ; Nanotechnology ; Composite material ; Microbiology ; Engineering physics ; Engineering ; Biology Silk-based biomaterials and applications ; Bone Tissue Engineering Materials ; Electrospun Nanofibers in Biomedical Applications
Authors: Maxence Vigier | Philippe Deniard | Éric Gautron | Nicolas Gautier | Cécile Genevois | Sandra Ory | Mathieu Allix | Ilyes Ben Kacem | Stéphane Jobic
Source: Ceramics International (article, 2024-05-11)
Field: Materials Science — Ceramics and Composites

Microstructural insights on lithium aluminum silicate (LAS) glass ceramics LAS glass-ceramics stimulate considerable attention in academic and industrial fields due to exceptional properties, such as low thermal expansion coefficient, transparency or superior mechanical strength. We report here an experimental investigation of LAS structure and microstructure using conventional techniques as XRD or S/TEM, but also an innovative technique based on electron diffraction mapping. The later gives a topography of the sample and a clear picture of the distribution between the glass and the spodumene particles. All the data converge towards a model of hard spheres where 75% of the volume is composed of spheroid particles and 25% of the remaining volume is composed of glass, which is present in the inter-particle interstices. These findings provide a new knowledge about the LAS system and may offer useful guidance for other researchers in ceramic community. Materials science ; Ceramic ; Thermal expansion ; Lithium (medication) ; Microstructure ; Spodumene ; Diffraction ; Composite material ; Silicate ; Aluminium ; Silicate glass ; Thermal ; Mineralogy ; Engineering physics ; Optics ; Thermodynamics ; Chemical engineering Glass properties and applications ; Microwave Dielectric Ceramics Synthesis ; Nuclear materials and radiation effects
Authors: Aayushi Kundu | J.S. Brar | Amit Mishra | Banibrata Maity | Soumen Basu
Source: Materials Advances (article, 2024-12-20)
Field: Materials Science — Materials Chemistry

A portable microcontroller-enabled spectroscopy sensor module for the fluorometric detection of Cr( <scp>vi</scp> ) and ascorbic acid, utilizing banana peel-derived carbon quantum dots as versatile nanoprobes Banana peel derived-CQDs for the selective and sensitive detection of Cr(VI) and ascorbic acid with fluorescence spectroscopy and a portable microcontroller-enabled spectroscopy sensor module. Ascorbic acid ; Quantum dot ; Microcontroller ; Carbon quantum dots ; Spectroscopy ; Chemistry ; Nanotechnology ; Materials science ; Computer science ; Physics ; Computer hardware ; Food science Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Biosensors and Analytical Detection
Authors: Parastoo Hosseini Pour | Foad Mashayekhi | Seyed Mosayeb Daryanavard
Source: Bioanalysis (article, 2024-03-11)
Field: Chemistry — Analytical Chemistry

Greenness assessment of microextraction techniques in therapeutic drug monitoring <b>Aim:</b> In this study, we evaluated the greenness and whiteness scores for microextraction techniques used in therapeutic drug monitoring. Additionally, the cons and pros of each evaluated method and their impacts on the provided scores are also discussed. <b>Materials & methods:</b> The Analytical Greenness Sample Preparation metric tool and white analytical chemistry principles are used for related published works (2007-2023). <b>Results & conclusion:</b> This study provided valuable insights for developing methods based on microextraction techniques with a balance in greenness and whiteness areas. Some methods based on a specific technique recorded higher scores, making them suitable candidates as green analytical approaches, and some others achieved high scores both in green and white areas with a satisfactory balance between principles. Therapeutic drug monitoring ; Computer science ; Metric (unit) ; Solid-phase microextraction ; Environmental science ; Biochemical engineering ; Chromatography ; Drug ; Chemistry ; Medicine ; Pharmacology ; Gas chromatography–mass spectrometry ; Engineering ; Mass spectrometry Analytical chemistry methods development ; Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography
Authors: Yiping Zhao | T Zhang | Yujie Zhu | Juan Yin | Rida Omer | Xinya Hemu | Wenyi Li | Xiaobao Bi
Source: Chemistry - A European Journal (review, 2024-07-22)
Field: Chemistry — Organic Chemistry

Recent Toolboxes for Chemoselective Dual Modifications of Proteins Site-selective chemical modifications of proteins have emerged as a potent technology in chemical biology, materials science, and medicine, facilitating precise manipulation of proteins with tailored functionalities for basic biology research and developing innovative therapeutics. Compared to traditional recombinant expression methods, one of the prominent advantages of chemical protein modification lies in its capacity to decorate proteins with a wide range of functional moieties, including non-genetically encoded ones, enabling the generation of novel protein conjugates with enhanced or previously unexplored properties. Among these, approaches for dual or multiple modifications of proteins are increasingly garnering attention, as it has been found that single modification of proteins is inadequate to meet current demands. Therefore, in light of the rapid developments in this field, this review provides a timely and comprehensive overview of the latest advancements in chemical and biological approaches for dual functionalization of proteins. It further discusses their advantages, limitations, and potential future directions in this relatively nascent area. Chemical biology ; Dual (grammatical number) ; Posttranslational modification ; Computational biology ; Nanotechnology ; Synthetic biology ; Protein expression ; Computer science ; Biochemical engineering ; Data science ; Chemistry ; Biology ; Biochemistry ; Engineering ; Materials science ; Gene Click Chemistry and Applications ; Peptidase Inhibition and Analysis ; Chemical Synthesis and Analysis
Authors: Ingo Steinbach | Murali Uddagiri | Hesham Salama | Muhammad Adil Ali | Oleg Shchyglo
Source: MRS Bulletin (article, 2024-04-22)
Field: Materials Science — Materials Chemistry

Highly complex materials processes as understood by phase-field simulations: Additive manufacturing, bainitic transformation in steel and high-temperature creep of superalloys Abstract Recent breakthroughs resolving open questions in materials science by phase-field simulations are reported. They relate to solidification structure formation in additive manufacturing, carbon redistribution during bainitic transformation, and the onset of damage during high-temperature creep of superalloys. The first example deals with the balance between epitaxial growth and nucleation in solidification. The second relates to the controversy regarding diffusion control and dominance of massive transformation in bainite transformation. The third relates to directional coarsening (rafting) in superalloys as a diffusion-controlled phase transformation: loss of coherency of precipitates marks the onset of damage associated with rotation of the crystal lattice and topological inversion. Technical details of the phase-field method are reviewed as necessary, and limitations of the approach are discussed. Graphical abstract Superalloy ; Creep ; Materials science ; Phase (matter) ; Transformation (genetics) ; Metallurgy ; Field (mathematics) ; Microstructure Solidification and crystal growth phenomena ; High Temperature Alloys and Creep ; Intermetallics and Advanced Alloy Properties