jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuji Kubo | Kaede Kawaguchi | Masato Ito
Source: Chemistry Letters (article, 2024-09-01)
Field: Chemistry — Physical and Theoretical Chemistry

Chemometrics-assisted functionalization of boronic acid-derived supramolecules Abstract Chemometrics is a useful technique to analyze large amounts of data collected to generate insights and predict behaviors, being applied to boronate supramolecules. Boronic acid-based dynamic covalent bond with diols and catechols is a great advantage for multivariate analysis, involving calibration and prediction of the % ee of enantiomeric analytes using chiral boronates. Chemometrics-assisted quantitative structure–property relationship analysis has also been applied to room-temperature phosphorescence behavior of boronate assemblies. This review highlights the effectiveness of chemometrics in experimental material chemistry. Chemistry ; Boronic acid ; Surface modification ; Chemometrics ; Combinatorial chemistry ; Nanotechnology ; Chromatography ; Physical chemistry Various Chemistry Research Topics ; Chemistry and Stereochemistry Studies
Authors: Zeinab Rajabi | Faramarz Afshar Taromi | Saeed Pourmahdian | H. Eivaz Mohammadloo
Source: Processes (article, 2024-02-28)
Field: Materials Science — Biomaterials

Maximizing Corrosion Resistance of HA+Ce Coated Mg Implants Using Random Forest and Whale Optimization Algorithm In this paper, a hybrid three-stage methodology based on in vitro experiments, simulations, and metaheuristic optimization is presented to enhance the corrosion resistance of hydroxyapatite (HA)-coated magnesium implants in biomedical applications. In the first stage, we add cerium (Ce) to HA and present a new coating (named HA+Ce) to improve the resistance of the coating to corrosion. Then, various HA+Ce compounds with different factors (e.g., concentration, pH, immersion time, and temperature) are generated and their propensity for corrosion is examined in a physiological environment using EIS and DC polarization tests in a simulated body fluid solution. Eventually, a comprehensive dataset comprising 1024 HA+Ce coating samples is collected. In the second stage, machine learning using random forest (RF) is used to learn the relation between the input factors of the coating and its corrosion resistance. In the third stage, a metaheuristic algorithm based on the whale optimization algorithm (WOA) is utilized to find the best HA+Ce compound with the maximum corrosion resistance, while the objective function of WOA for a new unseen coating solution is estimated using the trained RF model. Finally, the morphology and composition of the best coating solution are inspected using FE-SEM. According to the obtained results, the HA+Ce coating with an immersion time of 60 min, concentrations of 0.9 for Ce and 1.2 for HA, pH of 4.1 for solution, and temperature of 70 °C demonstrated the highest level of corrosion resistance among all experiments and simulations. The final optimized HA+Ce coating solution has obtained a corrosion resistance of 14,050 Ω·cm2, which resulted in a gain of 14.9% compared to the HA-coated Mg implants. Whale ; Corrosion ; Optimization algorithm ; Resistance (ecology) ; Random forest ; Environmental science ; Computer science ; Materials science ; Algorithm ; Mathematical optimization ; Mathematics ; Artificial intelligence ; Metallurgy ; Fishery ; Ecology ; Biology Magnesium Alloys: Properties and Applications ; Metal and Thin Film Mechanics ; Aluminum Alloys Composites Properties
Authors: Ibrahim M. Nassar | Heba Nassar | Mohyeddin Assali | Muath Helal | Hyobin Han | Tae Woo Kim | Mazen Salman | Hikmat S. Hilal
Source: Processes (article, 2024-08-02)
Field: Chemistry — Organic Chemistry

Electro-Mineralization of Aqueous Phenazopyridine Using Platinum Nanoparticles Deposited onto Multiwalled Carbon Nanotubes Water may easily become polluted by pharmaceutical wastes, such as phenazopyridine hydrochloride. The pollutant can be removed by electrochemical oxidation in the form of minerals. A novel electrode has been developed for this purpose. Pt nanoparticles (PtNPs) are electrodeposited onto multiwalled carbon nanotubes supported onto fluorine-doped tin oxide (FTO/Glass). The resulting PtNP@MWCNT-FTO-E electrode is characterized by X-ray diffraction, atomic force microscopy, scanning electron microscopy, electron diffraction spectroscopy and X-ray photoelectron spectroscopy. The electrode exhibits high efficiency in the electrochemical oxidation process thanks to the large specific surface area of the PtNPs and their ability to behave as charge transfer catalysts. The contaminant undergoes complete mineralization, leaving no organics after treatment. The resulting nitrate ions further confirm contaminant mineralization, but fortunately, they disappear over time, which confirms the safety of the process in water treatment. Moreover, the electrode operates under a variety of applied potentials, pH values, temperatures and contaminant concentrations. The electrode exhibits high stability upon recovery and reuse while retaining its physical characteristics before and after use. This study highlights the benefit of using Pt nanoparticles in the electro-degradation of aqueous organic contaminants, especially waste pharmaceuticals, for the first time. It also recommends scaling up the process and studying the continuous-flow reaction process to assess the economic and technical feasibility in future large-scale applications. Platinum ; Mineralization (soil science) ; Aqueous solution ; Materials science ; Nanoparticle ; Platinum nanoparticles ; Carbon nanotube ; Chemical engineering ; Nanotechnology ; Chemistry ; Catalysis ; Organic chemistry Nanomaterials for catalytic reactions ; Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors
Authors: Soochan Lee | Hyein Jeong | Sungyeop Jung | Yeong-Jin Kim | Eunchan Cho | Joohan Nam | D. ChangMo Yang | Hyunchul Oh | Wonyoung Choe
Source: ChemRxiv (preprint, 2024-04-12)
Field: Chemistry — Inorganic Chemistry

Uncovering Zeolitic Imidazolate Frameworks through Digitization of Chemical Insights The vast number of computational predictions presents challenges when transitioning from structural models to experimental confirmations. To address this challenge, we digitized chemical intuition into the discovery process, focusing on zeolitic imidazolate frameworks (ZIFs). Despite their potential, the limited topologies by the “zeolite conundrum” and an unclear synthetic roadmap have hindered ZIF discovery. We propose a data-driven approach for ZIF discovery using structural descriptors of known materials as a screening tool. From over 4 million zeolite structures, we identified potential ZIF candidates based on O−T−O angle differences, vertex symbols, and T−O−T angles. Energy calculations enabled the ranking of synthesizability of ZIFs, resulting in the successful synthesis of three ZIFs with two unprecedented topologies, UZIF-31 (uft1) and UZIF-32, -33 (uft2). Notably, UZIF-33 demonstrated remarkable selective adsorption of CO2. This work underscores the synergistic potential of combining structure predictions with chemical intuition to advance the field of material discovery. Zeolitic imidazolate framework ; Network topology ; Intuition ; Computer science ; Imidazolate ; Drug discovery ; Nanotechnology ; Materials science ; Biochemical engineering ; Chemistry ; Adsorption ; Engineering ; Metal-organic framework Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Zeolite Catalysis and Synthesis
Authors: Maryama Hammi | Khadija El Bourakadi | Mohammed Dahhou | Charaf Lazrak | Abderrahim Ed-Daoui | Amine El Haimeur
Source: Research Square (preprint, 2024-12-23)
Field: Materials Science — Materials Chemistry

The influence of lead brass alloys sampling parameters on the surface properties and mechanical responses Brass ; Lead (geology) ; Metallurgy ; Materials science ; Sampling (signal processing) ; Geology ; Engineering ; Copper ; Telecommunications Metallurgy and Material Science ; Aluminum Alloy Microstructure Properties ; Additive Manufacturing Materials and Processes
Authors: James Carpenter | Jorge R. Vega | Jeanne M. Robinson | Yamil J. Colón
Source: Molecular Systems Design & Engineering (article, 2024-12-11)
Field: Chemistry — Inorganic Chemistry

Understanding stable adsorption states in flexible soft porous coordination polymers through free energy profiles Soft porous coordination polymers show metastable states in volume while varying loading. The flexibility of the linkers affects the resulting configurations. Porosity ; Adsorption ; Polymer ; Porous medium ; Metal-organic framework ; Materials science ; Soft materials ; Chemical engineering ; Nanotechnology ; Molecular dynamics ; Coordination polymer ; Chemistry ; Organic chemistry ; Composite material ; Computational chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Mesoporous Materials and Catalysis
Authors: Е. Н. Муратова | A. A. Ponomareva | Andrey Shemuhin | Yuriy Balakshin | Aleksandr Evseev | В. А. Мошников | Anton Zhilenkov | Olga Kichigina
Source: Preprints.org (preprint, 2024-03-13)
Field: Materials Science — Materials Chemistry

An Influence of Structural Parameters of Nanoporous Alumina Matrices on Optical Properties . In this work, two types of nanoporous alumina membranes were prepared using different acids and were tested. Structural features of the samples were investigated by scanning electron spectroscopy and further by different types of fractal dimension estimation methods. Transmission and scattering of accelerated He+ ions were studied in experiments on ion irradiation of dielectric channels based on porous alumina. Ion accelerator was used as a source of the He+ beam with an energy of 1.7 MeV. A scattering of ions was studied by Rutherford backscattering spectrometry. Helium transition through nanoporous alumina at various angles between the normal to the sample and the beam direction were observed. It is shown that the porous structure of anodic aluminum oxide is excellent as a dielectric matrix of nanocapillaries. Owing to the small angle scattering, it allows the transportation of the accelerated charged particles through the dielectric capillaries, and, as a result, localization of high energy ion irradiation effects. Additionally, according to the transmission UV-Vis spectra the energy gaps of samples obtained were calculated. Nanoporous ; Materials science ; Chemical engineering ; Nanotechnology ; Engineering Mesoporous Materials and Catalysis ; Anodic Oxide Films and Nanostructures ; Photonic Crystals and Applications
Authors: Dominic Robe | Adrian Menzel | Andrew W. Phillips | Elnaz Hajizadeh
Source: arXiv (Cornell University) (preprint, 2024-05-24)
Field: Materials Science — Materials Chemistry

Procedural Construction of Atomistic Polyurethane Block Copolymer Models for High Throughput Simulations In this work, methods are presented to automatically generate a fully atomistic LAMMPS models of arbitrary linear multiblock polyurethane copolymers. The routine detailed here receives as parameters the number of repeat units per hard block, the number of units in a soft block, and the number of soft blocks per chain, as well as chemical formulae of three monomers which will form the hard component, soft component, and chain extender. A routine is detailed for converting the chemical structure of a free monomer to the urethane bonded repeat units in a polymer. The python package RadonPy is leveraged to assemble these units into blocks, and the blocks into copolymers. Care is taken in this work to ensure that plausible atomic charges are assigned to repeat units in different parts of the chain. The static structure factor is calculated for a variety of chemistries, and the results compared with wide angle x-ray scattering data from experiments with corresponding composition. The generated models reproduce the amorphous halo observed in the scattering data as well as some of the finer details. Structure factor calculations are decomposed into the partial structure factors to interrogate the structural properties of the two block types separately. Parametric surveys are carried out of the effects of various parameters, including temperature, soft block length, and block connectivity on the observed structure. The routine detailed here for constructing models is robust enough to be executed automatically in a high throughput workflow for material design and discovery. Copolymer ; Polyurethane ; Block (permutation group theory) ; Throughput ; Materials science ; Computer science ; Polymer ; Composite material ; Mathematics ; Geometry Block Copolymer Self-Assembly ; Advanced Polymer Synthesis and Characterization ; Machine Learning in Materials Science
Authors: Aistė Miliūtė | Joana Bustamante | Stephanos Karafiludis | Moritz Zöllner | Mustapha Eddah | Franziska Emmerling | Björn Mieller | Janine George | Tomasz Maciej Stawski
Source: Journal of Materials Chemistry C (article, 2024-12-10)
Field: Materials Science — Materials Chemistry

Synthesis and phase purity of the negative thermal expansion material ZrV <sub>2</sub> O <sub>7</sub> Meticulous synthesis methods are crucial for achieving high-purity ZrV 2 O 7 . Optimized solid-state synthesis can provide sufficient mixing of precursors, while sol–gel methods effectively produce single-phase materials through near-atomic-level mixing. Materials science ; Negative thermal expansion ; Thermal expansion ; Phase (matter) ; Thermal ; Metallurgy ; Chemical engineering ; Composite material ; Thermodynamics ; Organic chemistry ; Chemistry Thermal Expansion and Ionic Conductivity ; Magnesium Oxide Properties and Applications ; Microwave Dielectric Ceramics Synthesis
Authors: Omkar Kamble | Rana Chatterjee | Shubhada Gad | Samarath Kansara | Sonal Ayakar | Amit Kumar Pandey | Rambabu Dandela
Source: American Journal of Heterocyclic Chemistry (article, 2024-03-13)
Field: Chemistry — Organic Chemistry

Solar-Assisted Green Synthesis, Molecular Docking, Antibacterial, and Cytotoxicity Studies of Symmetrical N, N’-Alkylidene Bisamides Bearing Lower E-Factors N, N&amp;apos;-alkylidene bisamides show promise in biological and pharmaceutical uses. Advanced chemistry now explores cleaner and more environmentally friendly methods. One such method involves using concentrated solar radiation (CSR) to facilitate the green synthesis of N, N&amp;apos;-alkylidene bisamides. This approach simplifies the process by combining aldehydes and amides in a one-pot reaction. Its solvent-free nature sets it apart, aligning with environmentally friendly practices. Any regular catalyst aids the response, making it efficient. The simplicity continues with an easy filtration step to isolate the products. Notably, there&amp;apos;s no need for column chromatography, making the purification process straightforward. In general, a mixture of aldehyde, aryl/alkylamide was taken in a round bottom flask. The reaction mass in RBF was then kept under the concentrated solar radiation (CSR) setup with continuous stirring on a magnetic stirrer. After few hours of stirring the precipitate was observed. After completion of the reaction, the precipitated product was washed with water and recrystallized from hot ethanol to afford pure product symmetrical N, N&amp;apos;-alkylidene bisamide. Dimethyl sulfoxide (DMSO) was used as a solvent to prepare a stock of derivatives. Luria Bertani broth (LB) used for the present study viz; Staphylococ-cus aureus MCC 2408, Escherichia coli MCC 2412, Pseudomonas aeruginosa MCC 2080 and Klebsiella pneumoniae MCC 2451 used to evaluate the antibacterial property of the derivatives. Indeed, this method offers an eco-friendly solution and showcases the potential of using renewable energy sources in chemical synthesis. It is a significant step towards sustainable practices in chemistry, particularly in producing complex organic compounds for biological and pharmaceutical purposes. Cytotoxicity ; Chemistry ; Bearing (navigation) ; Biochemistry ; Computer science ; In vitro Multicomponent Synthesis of Heterocycles ; Chemistry and Chemical Engineering ; Synthesis and biological activity
Authors: Matthew S. Johnson | Hao‐Wei Pang | A. Mark Payne | William H. Green
Source: ChemRxiv (preprint, 2024-01-12)
Field: Chemistry — Physical and Theoretical Chemistry

ReactionMechanismSimulator.jl: A Modern Approach to Chemical Kinetic Mechanism Simulation and Analysis We present ReactionMechanismSimulator.jl (RMS), a modern differentiable software for the simulation and analysis of chemical kinetic mechanisms, including multiphase systems. RMS has already been applied to problems in combustion, pyrolysis, polymers, pharmaceuticals, catalysis, and electrocatalysis. RMS is written in Julia, making it easy to develop and allowing it to take advantage of Julia’s extensive numerical computing ecosystem. In addition to its extensive library of optimized analytic Jacobians, RMS can generate and use Jacobians computed using automatic differentiation and symbolically generated analytic Jacobians. RMS is demonstrated to be faster than Cantera and Chemkin in several benchmarks. RMS also implements an extensive set of features for analyzing chemical mechanisms, including a library of easy-to-call plotting functions, molecular structure resolved flux diagram generation, crash analysis, traditional sensitivity analysis, transitory sensitivity analysis and an automatic mechanism analysis toolkit. RMS implements efficient adjoint and parallel forward sensitivity analyses. We also demonstrate the ease of adding new features to RMS. Sensitivity (control systems) ; Computer science ; Software ; Algorithm ; Computational science ; Biological system ; Programming language ; Electronic engineering ; Engineering Advanced Physical and Chemical Molecular Interactions ; Fuel Cells and Related Materials ; Numerical methods for differential equations
Authors: M. Wolińska | Aron Walsh | Antoine Cully
Source: Digital Discovery (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Illuminating the property space in crystal structure prediction using Quality-Diversity algorithms We apply quality diversity, an expanded framework built on top of evolutionary algorithms, to crystal structure prediction with the objective of finding a diverse set of realistic crystal structures. Property (philosophy) ; Diversity (politics) ; Space (punctuation) ; Algorithm ; Quality (philosophy) ; Computer science ; Crystal structure prediction ; Crystal structure ; Crystallography ; Physics ; Political science ; Chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Crystallization and Solubility Studies
Authors: Jaspreet Kaur | Mark John P. Mandigma | Nakul Abhay Bapat | Joshua P. Barham
Source: ChemRxiv (preprint, 2024-07-22)
Field: Chemistry — Organic Chemistry

Photoredox autocatalysis: towards a library of generally applicable reductive photocatalysts Dichotomous thinking dominates the field of synthetic photochemistry – either a reaction needs a photocatalyst or not. Herein, we report the discovery of photoredox autocatalytic pathway, a third mechanistic paradigm that is thus far overlooked, to access cyclic biaryl sulfonamides (BASNs). This reaction does not require exogenous catalyst as the visible light absorbing deprotonated product itself, with potent excited state reductive power, acts as the photocatalyst for its own synthesis. This finding implicated BASN as a novel organophotocatalyst architecture and allowed a rapid, modular, and low-cost combinatorial synthesis of a BASN library that expediated optimal photocatalyst screening. Furthermore, BASN was revealed as a general organophotocatalyst for a diverse set of transition metal-free transformations such as: intramolecular (spiro)-cyclizations, defunctionalizations, and C-C / C-heteroatom couplings. Photocatalysis ; Intramolecular force ; Photoredox catalysis ; Autocatalysis ; Photochemistry ; Combinatorial chemistry ; Reductive elimination ; Heteroatom ; Catalysis ; Chemistry ; Transition metal ; Materials science ; Nanotechnology ; Computer science ; Organic chemistry Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods
Authors: Dingqi Nai | Gabriel S. Gusmão | Zachary Kilwein | Fani Boukouvala | Andrew J. Medford
Source: Digital Discovery (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Micro-kinetic modeling of temporal analysis of products data using kinetics-informed neural networks Kinetics-informed neural networks improve fit quality for multi-pulse and noisy temporal analysis of products datasets. Kinetics ; Artificial neural network ; Kinetic energy ; Biological system ; Computer science ; Econometrics ; Artificial intelligence ; Mathematics ; Biology ; Physics Machine Learning in Materials Science ; Model Reduction and Neural Networks ; Neural Networks and Applications
Authors: Yitong Cao | Xun Geng | CI Sathish | Mengyao Li | Sohail Ahmed | Liang Qiao | Xiaojiang Yu | Mark B. H. Breese | Rongkun Zheng | Dewei Chu | Jiabao Yi
Source: Chemical Synthesis (article, 2024-12-12)
Field: Materials Science — Materials Chemistry

Ferromagnetism of single atoms above room temperature The demands of the information era, driven by cloud computing and big data, necessitate high-density storage systems. In magnetic recording media, reducing bit size is crucial for significantly increasing areal density. Consequently, using single atoms as recording bits offers the potential to achieve unprecedented areal densities. However, achieving ferromagnetism in single atoms typically requires very low temperatures, and synthesizing large areas of single atoms for recording media remains a significant challenge. In this study, a straightforward mixing and stirring method was employed to intercalate a large number of Ni single-atoms into MoS2 nanosheets. Remarkably, room-temperature ferromagnetism was observed in all samples. Specifically, the 2% Ni-doped MoS2 exhibited a magnetic moment of 0.53 µ B, which is close to the theoretical value. The magnetization depends on the bonding between nickel and sulfur atoms. In 2% Ni-doped MoS2, nickel prefers to form Ni-S bonds, while at higher doping concentrations, S-Ni-S bonding is more prevalent, leading to antiferromagnetic coupling. The observed ferromagnetism in these higher-concentration-doped samples may be attributed to strain in the nanosheets induced by nickel intercalation or nanostructured NiS particles. Ferromagnetism ; Materials science ; Condensed matter physics ; Physics Graphene research and applications ; Quantum and electron transport phenomena ; Magnetic properties of thin films
Authors: Lalitha Gummidi | V. Asha | Ginni Nijhawan | Praveen Praveen | Lalit Kumar Tyagi | Ahmed Salam Abood
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

RETRACTED: Mechanical Characterization of Emerging 2D Materials for Electronics: Review This proceeding volume has been retracted from the publication because we found some solid reasons to believe that it has infringed our integrity criteria and now presents a risk for our journal and scholarly science in general. Different types of malpractice are involved, in particular citation manipulation and inappropriate references. We are extremely concerned by such malpractice which considerably impacts the image of our title and our Publisher’s reputation. For further details, please refer to our publishing ethics policies . If you have any questions, please contact us at contact@webofconferences.org See the retraction notice E3S Web of Conferences 505 , 00001 (2024), https://doi.org/10.1051/e3sconf/202450500001 Characterization (materials science) ; Electronics ; Materials science ; Nanotechnology ; Engineering ; Electrical engineering MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene research and applications