jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chanyoung Jeong | Jeki Jung | Keith Sheppard | Chang‐Hwan Choi
Source: Nanomaterials (article, 2023-01-13)
Field: Materials Science — Materials Chemistry

Control of the Nanopore Architecture of Anodic Alumina via Stepwise Anodization with Voltage Modulation and Pore Widening Control of the morphology and hierarchy of the nanopore structures of anodic alumina is investigated by employing stepwise anodizing processes, alternating the two different anodizing modes, including mild anodization (MA) and hard anodization (HA), which are further mediated by a pore-widening (PW) step in between. For the experiment, the MA and HA are applied at the anodizing voltages of 40 and 100 V, respectively, in 0.3 M oxalic acid, at 1 °C, for fixed durations (30 min for MA and 0.5 min for HA), while the intermediate PW is applied in 0.1 M phosphoric acid at 30 °C for different durations. In particular, to examine the effects of the anodizing sequence and the PW time on the morphology and hierarchy of the nanopore structures formed, the stepwise anodization is conducted in two different ways: one with no PW step, such as MA→HA and HA→MA, and the other with the timed PW in between, such as MA→PW→MA, MA→PW→HA, HA→PW→HA, and HA→PW→MA. The results show that both the sequence of the voltage-modulated anodizing modes and the application of the intermediate PW step led to unique three-dimensional morphology and hierarchy of the nanopore structures of the anodic alumina beyond the conventional two-dimensional cylindrical pore geometry. It suggests that the stepwise anodizing process regulated by the sequence of the anodizing modes and the intermediate PW step can allow the design and fabrication of various types of nanopore structures, which can broaden the applications of the nanoporous anodic alumina with greater efficacy and versatility. Anodizing ; Nanopore ; Materials science ; Anode ; Fabrication ; Phosphoric acid ; Etching (microfabrication) ; Nanotechnology ; Chemical engineering ; Aluminium ; Metallurgy ; Chemistry ; Layer (electronics) ; Electrode Anodic Oxide Films and Nanostructures ; Smart Materials for Construction ; Nanoporous metals and alloys
Authors: Zoriana Demchuk | Xiao Zhao | Zhiqiang Shen | Sheng Zhao | Alexei P. Sokolov | Pengfei Cao
Source: ACS Materials Au (article, 2023-12-29)
Field: Materials Science — Polymers and Plastics

Tuning the Mechanical and Dynamic Properties of Elastic Vitrimers by Tailoring the Substituents of Boronic Ester Elastic vitrimers, i.e., elastic polymers with associative dynamic covalent bonds, can afford elastomers with recyclability while maintaining their thermal and chemical stability. Herein, we report a series of boronic ester-based vitrimers with tunable mechanical properties and recyclability by varying the substitute groups of boronic acid in polymer networks. The dynamic polymer networks are formed by reacting diol-containing tetra-arm poly(amidoamine) with boronic acid-terminated tetra-arm poly(ethylene glycol), which possesses different substituents adjacent to boronic acid moieties. Varying the substituent adjacent to the boronic ester unit will significantly affect the binding strength of the boronic ester, therefore affecting their dynamics and mechanical performance. The electron-withdrawing substituents noticeably suppress the dynamics of boronic ester exchange and increase the activation energy and relaxation time while enhancing the mechanical strength of the resulting elastic vitrimers. On the other hand, the presence of electron-rich substituent affords relatively reduced glass transition temperature (<i>T</i><sub>g</sub>), faster relaxation, and prominent recyclability and malleability at lower temperatures. The developed pathway will guide the rational design of elastomers with well-tunable dynamics and processabilities. Boronic acid ; Substituent ; Thermal stability ; Glass transition ; Polymer ; Materials science ; Ethylene glycol ; Diol ; Chemistry ; Polymer chemistry ; Organic chemistry Polymer composites and self-healing ; Synthetic Organic Chemistry Methods ; Polymer Nanocomposites and Properties
Authors: Samar El‐Kalyoubi | Samiha A. El‐Sebaey | A. M. Rashad | Hanan Al-Ghulikah | Mostafa M. Ghorab | Sherin M. Elfeky
Source: Journal of Enzyme Inhibition and Medicinal Chemistry (article, 2023-04-10)
Field: Chemistry — Organic Chemistry

Synthesis, DFT calculations, and anti-proliferative evaluation of pyrimidine and selenadiazolopyrimidine derivatives as dual Topoisomerase II and HSP90 inhibitors Novel series of aminopyrimidines bearing a biologically active cyclohexenone <b>3a-f</b> and oxo-selaneylidene moiety <b>4</b>, besides selenadiazolopyrimidines (<b>5a-e</b> and <b>7</b>), were synthesised using 5,6-diaminouracils as starting materials. Compound <b>3a</b> exhibited strong anti-proliferative activity against three cell lines: HepG-2 (IC<sub>50</sub> 14.31 ± 0.83 µM), A-549 (IC<sub>50</sub> 30.74 ± 0.76 µM), and MCF-7 (IC<sub>50</sub> 27.14 ± 1.91 µM). Also, it was four times more selectively cytotoxic against WI-38 cell lines than doxorubicin. Furthermore, Topoisomerase II (IC<sub>50</sub> 4.48 ± 0.65 µM) and HSP90 (IC<sub>50</sub> 1.78 ± 0.11 µM) were both strongly inhibited <i>in vitro</i> by <b>3a</b>. The cell cycle was halted at the G1-S phase, and total apoptotic cells were 65 times more than control Hep-G2 cells. Besides, it increased caspase-3 gene expression, triggering mitochondrial cell death. Molecular docking study indicated that it could bind to Topoisomerase II and HSP90 binding sites in an inhibitory mode. Its geometric properties were investigated using the density functional theory (DFT). Furthermore, compound <b>3a</b> demonstrated <i>in silico</i> good oral bioavailability. Chemistry ; Topoisomerase ; Stereochemistry ; IC50 ; Apoptosis ; Pyrimidine ; Moiety ; Docking (animal) ; Cell culture ; Cell growth ; In silico ; Biochemistry ; Enzyme ; In vitro ; Biology ; Gene Synthesis and biological activity ; Cancer therapeutics and mechanisms ; Bioactive Compounds and Antitumor Agents
Authors: Joohwi Lee | Junpei Oba | Nobuko Ohba | Seiji Kajita
Source: npj Computational Materials (article, 2023-08-05)
Field: Materials Science — Materials Chemistry

Creation of crystal structure reproducing X-ray diffraction pattern without using database Abstract When a sample’s X-ray diffraction pattern (XRD) is measured, the corresponding crystal structure is usually determined by searching for similar XRD patterns in the database. However, if a similar XRD pattern is not found, it is tremendously laborious to identify the crystal structure even for experts. This case commonly happens when researchers develop novel and complex materials. In this study, we propose a crystal structure creation scheme that reproduces a given XRD pattern. We employed a combinatorial inverse design method using an evolutionary algorithm and crystal morphing (Evolv&amp;Morph) supported by Bayesian optimization, which maximizes the similarity of the XRD patterns between target one and those of the created crystal structures. For sixteen different crystal structure systems with twelve simulated and four powder target XRD patterns, Evolv&amp;Morph successfully created crystal structures with the same XRD pattern as the target (cosine similarity 99% for the simulated ones and &gt;96% the experimentally measured ones). Furthermore, the present method has merits in that it is an automated crystal structure creation scheme, not dependent on a database. We believe that Evolv&amp;Morph can be applied not only to determine crystal structures but also to design materials for specific properties. Crystal structure ; Crystal (programming language) ; Morphing ; Diffraction ; Similarity (geometry) ; Materials science ; Crystallography ; X-ray crystallography ; Algorithm ; Inverse ; Computer science ; Database ; Artificial intelligence ; Mathematics ; Physics ; Chemistry ; Geometry ; Optics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Crystallization and Solubility Studies
Authors: Kevin F. Garrity | Kamal Choudhary
Source: Physical Review Materials (article, 2023-04-14)
Field: Materials Science — Materials Chemistry

Fast and accurate prediction of material properties with three-body tight-binding model for the periodic table Parametrized tight-binding models fit to first-principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally only available for a limited number of atom combinations, making routine use of this method difficult. Furthermore, many previous models consider only simple two-body interactions, which limits accuracy. To tackle these challenges, we develop a density functional theory database of nearly 1 000 000 materials, which we use to fit a universal set of tight-binding parameters for 65 elements and their binary combinations. We include both two-body and three-body effective interaction terms in our model, plus self-consistent charge transfer, enabling our model to work for metallic, covalent, and ionic bonds with the same parameter set. To ensure predictive power, we adopt a learning framework where we repeatedly test the model on new low-energy crystal structures and then add them to the fitting data set, iterating until predictions improve. We distribute the materials database and tools developed in this paper publicly. Tight binding ; Periodic table ; Materials science ; Binary number ; Binding energy ; Set (abstract data type) ; Density functional theory ; Statistical physics ; Electronic structure ; Computational chemistry ; Computer science ; Physics ; Mathematics ; Atomic physics ; Quantum mechanics ; Chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; X-ray Diffraction in Crystallography
Authors: Clyde Overby | Soomin Park | Austin Summers | Danielle S. W. Benoit
Source: Bioactive Materials (article, 2023-03-29)
Field: Materials Science — Biomaterials

Zwitterionic peptides: Tunable next-generation stealth nanoparticle modifications Adsorption of proteins to nanoparticles (NPs), a complex process that results in a protein corona, is controlled by NP surface properties that define NP interactions <i>in vivo</i>. Efforts to control adsorbed protein quantity through surface modification have led to improvements in circulation time or biodistribution. Still, current approaches have yet to be identified to control adsorbed protein identities within the corona. Here, we report the development and characterization of diverse zwitterionic peptides (ZIPs) for NP anti-fouling surface functionalization with specific and controllable affinity for protein adsorption profiles defined by ZIP sequence. Through serum exposure of ZIP-conjugated NPs and proteomics analysis of the resulting corona, we determined that protein adsorption profiles depend not on the exact composition of the ZIPs but on the sequence and order of charges along the sequence (charge motif). These findings pave the way for developing tunable ZIPs to orchestrate specific ZIP-NP protein adsorption profiles as a function of ZIP charge motif to better control cell and tissue specificity and pharmacokinetics and provide new tools for investigating relationships between protein corona and biological function. Furthermore, overall ZIP diversity enabled by the diversity of amino acids may ameliorate adaptive immune responses. Protein adsorption ; Chemistry ; Adsorption ; Surface charge ; Peptide ; Corona (planetary geology) ; Biophysics ; Peptide sequence ; Nanoparticle ; Nanotechnology ; Combinatorial chemistry ; Materials science ; Biochemistry ; Biology ; Organic chemistry Nanoparticle-Based Drug Delivery ; Polymer Surface Interaction Studies ; RNA Interference and Gene Delivery
Authors: Iva Rezić | Ernest Meštrović
Source: Coatings (article, 2023-10-25)
Field: Materials Science — Materials Chemistry

Characterization of Nanoparticles in Antimicrobial Coatings for Medical Applications—A Review This review discusses relevant topics concerning the understanding of the characterization of antimicrobial coatings due to powerful antimicrobial nanoparticles in their composition. These coatings are utilized in the surface modification of yarns and materials designed for use in medical and dental applications. Various physical and chemical methods are employed to create these coatings, ensuring the development of efficient, homogeneous, and uniform layers on diverse surfaces and materials. The primary objective is to confer antimicrobial and/or antiviral properties upon these materials. For these coatings to be effective, they must incorporate active compounds that can combat a wide array of microorganisms, including those that have developed resistance to antibiotics. Examples of such active compounds include metallic nanoparticles such as silver, copper, and gold, as well as nanoparticles of metal oxides such as zinc, titanium, and aluminum. Upon the application of these coatings to medical materials, extensive testing and characterization procedures are undertaken, which will be thoroughly detailed in this review. It is crucial to emphasize that the absence of proper characterization and testing of nanoparticles in antimicrobial coatings could lead to the absence of standards, norms, or procedures necessary to safeguard human health and the environment. Despite their widespread application in the medical field, concerns have been raised regarding the potential toxicity of nanoparticles to living organisms. Consequently, this paper provides a comprehensive overview of the current state-of-the-art methodologies for characterizing nanoparticles in antimicrobial coatings, specifically focusing on materials with varying roughness and structures. Additionally, it outlines the issues associated with the potential accumulation of antimicrobial nanoparticles within the human body. Characterization (materials science) ; Nanotechnology ; Materials science ; Nanoparticle ; Antimicrobial ; Biochemical engineering ; Chemistry ; Engineering Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: H.J. Muñoz | S.A. Korili | A. Gil
Source: Catalysis Today (article, 2023-12-05)
Field: Chemistry — Inorganic Chemistry

Facile synthesis of an Ni/LaAlO3 – Perovskite via an MOF gel precursor for the dry reforming of methane A simple strategy to prepare the pure perovskite phase of lanthanum aluminate (LaAlO3) by calcination of a highly porous, dry MOF precursor gel has been developed. This study demonstrates that the structural and textural properties, such as specific surface area, pore volumes and pore sizes, of precursor-like metal–organic gels (MOG) (MOG-Al-La) based on metal–organic framework (MOF) structures can be modulated by optimizing the solvothermal treatment time. The perovskite obtained after solvothermal treatment at 120 °C for 12 h and calcination at 750 °C maintained the mesoporous characteristics of the MOF precursor, with a small particle size due to the decrease in crystallization temperature. These properties in the support allowed a good dispersion of the active Ni sites, low reducibility, and a strong interaction between them and the support, thus suppressing sintering under the severe catalytic reaction conditions evaluated (GHSV = 120,000 cm3/g·h) for the dry reforming of methane. The resulting MOX-(12 h)-LaAlO3-750-Ni catalyst gave a CH4 average conversion of 75% and CO2 average conversion of 80% after 20 h of reaction. The improved stability of the catalyst was attributed to suppression of the formation of the dense network of carbon filaments that can stress and subsequently fracture the support, cause attrition of the catalyst granules and hinder diffusion of the reactants both through the pores of the support and the interparticle spaces. Calcination ; Materials science ; Carbon dioxide reforming ; Catalysis ; Chemical engineering ; Mesoporous material ; Space velocity ; Crystallization ; Perovskite (structure) ; Sintering ; Methane ; Inorganic chemistry ; Syngas ; Chemistry ; Organic chemistry ; Selectivity ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Catalysts for Methane Reforming
Authors: Chanon Talodthaisong | Pitiphoom Sangiamkittikul | Panupong Chongwichai | Apichart Saenchoopa | Saengrawee Thammawithan | Rina Patramanon | Suppanat Kosolwattana | Sirinan Kulchat
Source: ACS Omega (article, 2023-10-23)
Field: Materials Science — Materials Chemistry

Highly Selective Colorimetric Sensor of Mercury(II) Ions by Andrographolide-Stabilized Silver Nanoparticles in Water and Antibacterial Evaluation Silver nanoparticles (AgNPs) are well known for their exceptional properties and versatility in various applications. This study used andrographolide as a biochemical stabilizer to synthesize AgNPs (andro-AgNPs). The andro-AgNPs were characterized by using UV-vis spectroscopy, revealing a surface plasmon resonance peak at 440 nm. Fourier transform infrared spectroscopy was also used to confirm the presence of AgNPs. Transmission electron microscopy was used to investigate the morphology of andro-AgNPs, which showed a spherical shape with an average diameter of 18.30 ± 5.57 nm (<i>n</i> = 205). Andro-AgNPs were utilized as a colorimetric sensor to detect mercury ions (Hg<sup>2+</sup>) in water, and the optimized detection conditions were evaluated using UV-vis spectroscopy with a linear range of 15-120 μM. The limit of detection and the limit of quantification for Hg<sup>2+</sup> detection were found to be 11.15 and 37.15 μM, respectively. Furthermore, andro-AgNPs exhibited antibacterial properties against both Gram-positive (<i>Staphylococcus aureus</i>) and Gram-negative (<i>Escherichia coli</i>) bacteria. The results imply that andro-AgNPs hold promising potential for future biomedical applications. Mercury (programming language) ; Andrographolide ; Nanoparticle ; Nuclear chemistry ; Ion ; Chemistry ; Colorimetry ; Inorganic chemistry ; Silver nanoparticle ; Environmental chemistry ; Nanotechnology ; Materials science ; Chromatography ; Organic chemistry ; Computer science Nanoparticles: synthesis and applications ; Electrochemical Analysis and Applications ; Heavy Metal Exposure and Toxicity
Authors: Mariusz Szkoda | Małgorzata Skorupska | Jerzy P. Łukaszewicz | Anna Ilnicka
Source: Scientific Reports (article, 2023-12-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhanced supercapacitor materials from pyrolyzed algae and graphene composites This study focuses on the synthesis and characterization of supercapacitor materials derived from pyrolyzed natural compounds. Four compounds were investigated: methylcellulose with lysine (ML), methylcellulose with lysine-graphene composite (MLG), algae (A), and algae-graphene composite (AG). The pyrolysis process was utilized to convert these natural compounds into carbon-based materials suitable for supercapacitor applications. The properties of the resulting materials were analyzed extensively to evaluate their potential as supercapacitor electrodes. The electrochemical performance, including specific capacitance, cyclic stability, and rate capability was measured using various characterization techniques. The effects of incorporating graphene into the lysine-methylcellulose and algae matrices were also studied to explore the enhancements in supercapacitor performance. In both cases, the addition of graphene resulted in a positive effect. Among all the materials investigated, the algae-graphene composite exhibited the most favorable properties, demonstrating a specific capacitance of 192 F g<sup>-1</sup> after 10,000 galvanostatic charge-discharge cycles at a current of 5 A g<sup>-1</sup> in K<sub>2</sub>SO<sub>4</sub> electrolyte. This exceptional performance underscores the potential of the algae-graphene composite as a highly efficient and durable electrode material for supercapacitor applications. Supercapacitor ; Graphene ; Materials science ; Composite number ; Capacitance ; Pyrolysis ; Electrolyte ; Carbon fibers ; Chemical engineering ; Electrode ; Composite material ; Nanotechnology ; Chemistry Supercapacitor Materials and Fabrication ; Electrospun Nanofibers in Biomedical Applications ; Advanced battery technologies research
Authors: Vali Rasooli Sharabiani | Ali Khorramifar | Hamed Karami | Jesús Lozano | Sylwester Tabor | Yousef Darvishi | Marek Gancarz
Source: International Agrophysics (article, 2023-07-10)
Field: Chemistry — Analytical Chemistry

Non-destructive test to detect adulteration of rice using gas sensors coupled with chemometrics methods 1. Abdullah A., Adom A., Shakaff A.M., Masnan M., Zakaria A., Rahim N., and Omar O., 2015. Classification of Malaysia aromatic rice using multivariate statistical analysis. Conf. Proc. AIP, AIP Publishing. Google Scholar Chemometrics ; Statistical analysis ; Multivariate statistics ; Gas chromatography ; Chromatography ; Chemistry ; Analytical Chemistry (journal) ; Mathematics ; Statistics Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Identification and Quantification in Food
Authors: Jongwon Yoon | Woong‐Ki Hong | Yonghun Kim | Seung‐Young Park
Source: Sensors (review, 2023-07-27)
Field: Materials Science — Polymers and Plastics

Nanostructured Vanadium Dioxide Materials for Optical Sensing Applications Vanadium dioxide (VO<sub>2</sub>) is one of the strongly correlated materials exhibiting a reversible insulator-metal phase transition accompanied by a structural transition from a low-temperature monoclinic phase to high-temperature rutile phase near room temperature. Due to the dramatic change in electrical resistance and optical transmittance of VO<sub>2</sub>, it has attracted considerable attention towards the electronic and optical device applications, such as switching devices, memory devices, memristors, smart windows, sensors, actuators, etc. The present review provides an overview of several methods for the synthesis of nanostructured VO<sub>2</sub>, such as solution-based chemical approaches (sol-gel process and hydrothermal synthesis) and gas or vapor phase synthesis techniques (pulsed laser deposition, sputtering method, and chemical vapor deposition). This review also presents stoichiometry, strain, and doping engineering as modulation strategies of physical properties for nanostructured VO<sub>2</sub>. In particular, this review describes ultraviolet-visible-near infrared photodetectors, optical switches, and color modulators as optical sensing applications associated with nanostructured VO<sub>2</sub> materials. Finally, current research trends and perspectives are also discussed. Materials science ; Optoelectronics ; Nanotechnology ; Chemical vapor deposition ; Transmittance ; Titanium dioxide ; Rutile ; Thin film ; Ultraviolet ; Chemical engineering ; Composite material Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; Ga2O3 and related materials