jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Noorhan F. AlShaikh Mohammad | Mohammed S. Abu-Jafar | Jihad Asad | Mahmoud Farout | A. Bouhemadou | Ahmad A. Mousa | R. Khenata | Nazia Iram | Abdullah Chik
Source: AIP Advances (article, 2024-04-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

FP-LAPW study of structural, magnetic, electronic, elastic, and thermoelectric properties of CoCrS Half-Heusler compound The present article has utilized the WIEN2k computational code to examine the structural, elastic, electronic, magnetic, thermoelectric, and dynamic aspects of the CoCrS Half-Heusler (HH) compound. In this work, calculations have been performed by utilizing the full-potential linearized augmented plane wave method using density functional theory. The electronic bandgap was better interpreted by using the modified Becke–Johnson exchange–correlation functional. We evaluated various electronic properties of the CoCrS HH compound, including band structure plots and density of states. Furthermore, we examined the magnetic characteristics through the computation of magnetic moments and the examination of the spin-polarized electronic state behavior. We also determined the elastic properties of the CoCrS HH compound. These properties, which include stiffness, resilience, and general stability, provide important information about how the material responds to mechanical deformation. Moreover, we explored the electronic structure and found that type 5 of CoCrS exhibits a metallic behavior. In addition, we examined the compound’s thermoelectric properties. Finally, the dynamical properties indicate that type 5 of CoCrS is dynamically stable. Thermoelectric effect ; Condensed matter physics ; Heusler compound ; Materials science ; Electronic structure ; Thermodynamics ; Physics Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices ; MXene and MAX Phase Materials
Authors: Florian Raffin | Aleksei Makogon | Frédéric Kanoufi | Jacques Echouard | Viacheslav Shkirskiy | P. Volovitch
Source: Electrochimica Acta (article, 2024-03-30)
Field: Materials Science — Materials Chemistry

Initial cathodic reactivity of intermetallic particles in 7175 aluminum alloy buried under 6 µm thick anodized oxide layer revealed by in-situ reflective microscopy An in-situ approach to buried metal/oxide interface is proposed, allowing to correlate an initial cathodic reactivity detected on the top surface of a several µm thick rough oxide with the distribution of intermetallic particles (IMPs) in the substrate alloy close to metal/oxide interface. A 7175 aluminum alloy with a 6 µm thick oxide layer (tartaric-sulfuric acid anodized and silicate sealed) was exposed to applied cathodic potential of – 1.4 V vs Ag/AgCl in 10 mM NaCl aqueous solution for 900 s. Sites of initial cathodic reactivity generated gas bubbles and were localized on the surface thanks to high resolution in-situ reflective optical microscopy and image treatment of the recorded movie. Buried metal/oxide interface was accessed and studied ex situ by scanning electron microscopy and electron dispersive spectroscopy. Areas with high density of bubble initiation sites on the top surface correlated with the high density of IMPs in the substrate alloy close to the buried metal/oxide interface. For more than 80 % of the 145 analyzed bubble initiation sites the distance between the (X,Y) position of the generated bubble center and the (X,Y) position of the nearest buried IMP was less than the average diameter of the bubble (6 ± 2 µm). Oxide ; Anodizing ; Materials science ; Alloy ; Intermetallic ; Substrate (aquarium) ; Layer (electronics) ; Scanning electron microscope ; Metallurgy ; Analytical Chemistry (journal) ; Chemical engineering ; Aluminium ; Composite material ; Chemistry Anodic Oxide Films and Nanostructures ; High-Temperature Coating Behaviors ; Corrosion Behavior and Inhibition
Authors: Thomas Pickles | Václav Svoboda | Ivan Marziano | Cameron J. Brown | Alastair J. Florence
Source: CrystEngComm (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Integration of a model-driven workflow into an industrial pharmaceutical facility: supporting process development of API crystallisation Resource efficient yet scalable pharmaceutical crystallisation process development using a model-driven workflow. Workflow ; Scalability ; Process (computing) ; Crystallization ; Computer science ; Process development ; Process engineering ; Resource (disambiguation) ; Process management ; Software engineering ; Systems engineering ; Business ; Database ; Engineering ; Chemical engineering ; Operating system Crystallization and Solubility Studies ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Yan Chen | Chao Lei | Yong‐Gang Zhao | Mingli Ye | Kun Yang
Source: Molecules (article, 2024-02-26)
Field: Chemistry — Inorganic Chemistry

Orientation Growth of N-Doped and Iron-Based Metal–Organic Framework and Its Application for Removal of Cr(VI) in Wastewater A series of NH<sub>2</sub>-functionalized nano-sized magnetic metal-organic frameworks (MOFs) were prepared in this study for Cr(VI) removal from wastewater. It was observed that not only the morphological, i.e., orientation growth of N-doped and iron-based metal-organic frameworks, but also the adsorption of magnetic MOFs is largely related to the used amount of ammonium hydroxide in preparation. For example, with increasing amounts of ammonium hydroxide used in preparation, the morphology of magnetic MOFs changed from spherical to cube and triangular cone. Moreover, the maximum adsorption capacity of spherical-magnetic MOFs, cubic-magnetic MOFs and triangular cone-magnetic MOFs could be up to 204.08 mg/g, 232.56 mg/g and 270.27 mg/g, respectively. Under optimal conditions, the adsorption process of magnetic MOFs for Cr(VI) was consistent with the pseudo-second-order rate equation (R<sup>2</sup> = 1) and Langmuir isotherm model (R<sup>2</sup> > 0.99). Therefore, magnetic MOFs developed in this work offered a viable option for the removal of Cr(VI) from wastewater. Adsorption ; Ammonium hydroxide ; Materials science ; Metal-organic framework ; Wastewater ; Langmuir adsorption model ; Chemical engineering ; Metal ; Hydroxide ; Inorganic chemistry ; Chemistry ; Metallurgy ; Physical chemistry ; Waste management Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Chromium effects and bioremediation
Authors: Wen‐Hui Shen | Kaiwei Wan | Dechang Li | Huajian Gao | Xinghua Shi
Source: Proceedings of the National Academy of Sciences (article, 2024-10-30)
Field: Materials Science — Materials Chemistry

Adaptive CVgen: Leveraging reinforcement learning for advanced sampling in protein folding and chemical reactions Enhanced sampling techniques have traditionally encountered two significant challenges: identifying suitable reaction coordinates and addressing the exploration-exploitation dilemma, particularly the difficulty of escaping local energy minima. Here, we introduce Adaptive CVgen, a universal adaptive sampling framework designed to tackle these issues. Our approach utilizes a set of collective variables (CVs) to comprehensively cover the system's potential evolutionary phase space, generating diverse reaction coordinates to address the first challenge. Moreover, we integrate reinforcement learning strategies to dynamically adjust the generated reaction coordinates, thereby effectively balancing the exploration-exploitation dilemma. We apply this framework to sample the conformational space of six proteins transitioning from completely disordered states to folded states, as well as to model the chemical synthesis process of C60, achieving conformations that perfectly match the standard C60 structure. The results demonstrate Adaptive CVgen's effectiveness in exploring new conformations and escaping local minima, achieving both sampling efficiency and exploration accuracy. This framework holds potential for extending to various related challenges, including protein folding dynamics, drug targeting, and complex chemical reactions, thereby opening promising avenues for application in these fields. Maxima and minima ; Reinforcement learning ; Computer science ; Adaptive sampling ; Sampling (signal processing) ; Folding (DSP implementation) ; Set (abstract data type) ; Chemical space ; Artificial intelligence ; Mathematics ; Engineering ; Drug discovery ; Bioinformatics ; Biology Machine Learning in Materials Science ; Protein Structure and Dynamics ; Software Engineering Research
Authors: Hui Yuan | Pierre‐André Cazade | Chengqian Yuan | Bin Xue | Vijay Bhooshan Kumar | Rusen Yang | Gal Finkelstein‐Zuta | Lihi Gershon | Maoz Lahav | Sigal Rencus‐Lazar | Yi Cao | Davide Levy | Damien Thompson | Ehud Gazit
Source: ACS Materials Letters (article, 2024-07-23)
Field: Materials Science — Biomaterials

The Dimensionality of Hydrogen Bond Networks Induces Diverse Physical Properties of Peptide Crystals Short peptides are attractive building blocks for the fabrication of self-assembled materials with significant biological, chemical, and physical properties. The microscopic and macroscopic properties of assemblies are usually closely related to the dimensionality of formed hydrogen bond networks. Here, two completely different supramolecular architectures connected by distinct hydrogen bond networks were obtained by simply adding a hydroxyl group to switch from cyclo-tryptophan-alanine (cyclo-WA) to cyclo-tryptophan-serine (cyclo-WS). While hydroxyl-bearing cyclo-WS molecules provided an additional hydrogen bond donor that links to adjacent molecules, forming a rigid three-dimensional network, cyclo-WA arranged into a water-mediated zipper-like structure with a softer two-dimensional layer template. This subtle alteration resulted in a 14-fold enhancement of Young's modulus values in cyclo-WS compared to cyclo-WA. Both cyclo-dipeptides exhibit biocompatibility, high fluorescence, and piezoelectricity. The demonstrated role of dimensionality of hydrogen bond networks opens new avenues for rational design of materials with precise morphologies and customizable properties for bioelectronic applications. Curse of dimensionality ; Hydrogen bond ; Peptide ; Materials science ; Hydrogen ; Chemical physics ; Chemistry ; Crystallography ; Nanotechnology ; Computer science ; Biochemistry ; Molecule ; Organic chemistry ; Artificial intelligence Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Antimicrobial Peptides and Activities
Authors: Mine Buga Aktekin | Zehra Öksüz | Burçin Türkmenoğlu | Erman Salih Istıflı | Mehmet Kuzucu | Öztekin Algül
Source: Chemical Biology & Drug Design (article, 2024-07-31)
Field: Chemistry — Organic Chemistry

Synthesis and evaluation of di‐heterocyclic benzazole compounds as potential antibacterial and anti‐biofilm agents against <i>Staphylococcus aureus</i> Cumulative escalation in antibiotic-resistant pathogens necessitates the quest for novel antimicrobial agents, as current options continue to diminish bacterial resistance. Herein, we report the synthesis of di-heterocyclic benzazole structures (12-19) and their in vitro evaluation for some biological activities. Compounds 16 and 17 demonstrated potent antibacterial activity (MIC = 7.81 μg/mL) against Staphylococcus aureus, along with significant anti-biofilm activity. Noteworthy is the capability of Compound 17 to inhibit biofilm formation by at least 50% at sub-MIC (3.90 μg/mL) concentration. Furthermore, both compounds exhibited the potential to inhibit preformed biofilm by at least 50% at the MIC concentration (7.81 μg/mL). Additionally, Compounds 16 and 17 were examined for cytotoxic effects in HFF-1 cells, using the MTT method, and screened for binding interactions within the active site of S. aureus DNA gyrase using in silico molecular docking technique, employing AutoDock 4.2.6 and Schrödinger Glidse programs. Overall, our findings highlight Compounds 16 and 17 as promising scaffolds warranting further optimization for the development of effective antibacterial and anti-biofilm agents. Biofilm ; Staphylococcus aureus ; Chemistry ; Antimicrobial ; Microbiology ; Antibacterial activity ; Docking (animal) ; DNA gyrase ; AutoDock ; In silico ; Combinatorial chemistry ; Bacteria ; Escherichia coli ; Biology ; Biochemistry ; Medicine Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Biological Evaluation
Authors: Christoph Groß | Andreas Eitzinger | Nathalie Hampel | Péter Mayer | Armin R. Ofial
Source: Chemistry - A European Journal (article, 2024-11-12)
Field: Chemistry — Organic Chemistry

Defining the Synthetic Scope of <i>ortho</i>‐Quinone Methides by Quantifying their Electrophilicity A series of aryl-substituted ortho-quinone methides (oQMs) was synthesised and structurally characterised. Kinetic studies of the nucleophilic additions of carbanions (reference nucleophiles) to oQMs were used to determine second-order rate constants k<sub>2</sub> for the carbon-carbon bond forming reactions (20 °C, DMSO) at the oQMs' exocyclic π-bond. Analysing the kinetic data by the linear free energy relationship lg k<sub>2</sub>=s<sub>N</sub>(N+E) revealed the Mayr electrophilicities E of the oQMs. The electrophilicities E of oQMs correlate linearly with Hammett substituent constants and experimentally determined reduction potentials E<sub>p</sub> <sup>red</sup> as well as with quantum-chemically calculated methyl anion affinities (MAAs), which provides valuable tools for prediciting the reactivity of further types of oQMs. Embedding the oQMs in Mayr's reactivity scales enables to predict novel nucleophilic reaction partners for oQMs and can productively be used to prepare simple Michael adducts as well as 4+2 or 4+1 cyclisation products as demonstrated in this work by several novel reactions with neutral or negatively charged C-, N-, and S-nucleophiles. Nucleophile ; Electrophile ; Chemistry ; Carbanion ; Reactivity (psychology) ; Substituent ; Quinone ; Computational chemistry ; Aryl ; Reaction rate constant ; Adduct ; Affinities ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Kinetics Synthesis of Indole Derivatives ; Carbohydrate Chemistry and Synthesis ; Bioactive Compounds and Antitumor Agents
Authors: Gang He | Shaobing Yang | Yuanzhong Wang
Source: Journal of Food Science (article, 2024-02-19)
Field: Chemistry — Analytical Chemistry

A rapid method for identification of <i>Lanxangia tsaoko</i> origin and fruit shape: FT‐NIR combined with chemometrics and image recognition Lanxangia tsaoko's accurate classifications of different origins and fruit shapes are significant for research in L. tsaoko difference between origin and species as well as for variety breeding, cultivation, and market management. In this work, Fourier transform-near infrared (FT-NIR) spectroscopy was transformed into two-dimensional and three-dimensional correlation spectroscopies to further investigate the spectral characteristics of L. tsaoko. Before building the classification model, the raw FT-NIR spectra were preprocessed using multiplicative scatter correction and second derivative, whereas principal component analysis, successive projections algorithm, and competitive adaptive reweighted sampling were used for spectral feature variable extraction. Then combined with partial least squares-discriminant analysis (PLS-DA), support vector machine (SVM), decision tree, and residual network (ResNet) models for origin and fruit shape discriminated in L. tsaoko. The PLS-DA and SVM models can achieve 100% classification in origin classification, but what is difficult to avoid is the complex process of model optimization. The ResNet image recognition model classifies the origin and shape of L. tsaoko with 100% accuracy, and without the need for complex preprocessing and feature extraction, the model facilitates the realization of fast, accurate, and efficient identification. Pattern recognition (psychology) ; Artificial intelligence ; Principal component analysis ; Preprocessor ; Support vector machine ; Chemometrics ; Linear discriminant analysis ; Partial least squares regression ; Computer science ; Mathematics ; Feature extraction ; Statistics ; Machine learning Spectroscopy and Chemometric Analyses ; Phytochemicals and Antioxidant Activities ; Leaf Properties and Growth Measurement
Authors: Victor José Ramirez Rivera | Fredy Mamani Gonzalo | Henry Edgardo Nina Mendoza | Maurício J. Piotrowski | Jesús Alfredo Chacaltana García | Eduardo Hurtado Delgado | Efrácio Mamani Flores
Source: Journal of Applied Physics (article, 2024-12-16)
Field: Materials Science — Materials Chemistry

Unveiling the impact of biaxial strain on phonon transport in Janus <i>γ</i>-Ge2SSe monolayer for thermoelectric applications Thermoelectricity offers an efficient means of converting heat directly into electricity without greenhouse gas emissions. Recently, the hexagonal γ-GeSe phase and a new class of monolayers called Janus have been synthesized, exhibiting exceptional thermoelectric properties. In this study, we investigate the phonon thermal transport in γ-Ge2SSe Janus monolayers under biaxial strain using density functional theory and Boltzmann transport theory. Our analysis reveals that acoustic phonon modes, particularly the transverse acoustic and longitudinal acoustic modes, dominate the thermal transport. The lattice thermal conductivity (κl) shows a strong dependence on biaxial strain, with a decrease observed under tensile biaxial strain, and the Grüneisen parameter reveals considerable anharmonicity, which promotes phonon scattering and reduces thermal conductivity. At room temperature and at 0% strain, κl of Janus γ-Ge2SSe is measured at 4.41 W/mK, demonstrating moderate thermal transport, while under 2% tensile strain, κl decreases to 3.13 Wm−1 K−1, highlighting the material’s strain sensitivity. These results suggest that strain engineering can be effectively used to optimize the thermoelectric performance of Janus γ-Ge2SSe monolayers, providing valuable insights for energy conversion applications. Phonon ; Condensed matter physics ; Monolayer ; Materials science ; Janus ; Thermoelectric effect ; Strain (injury) ; Thermoelectric materials ; Nanotechnology ; Physics ; Thermal conductivity ; Composite material ; Quantum mechanics Advanced Thermoelectric Materials and Devices ; 2D Materials and Applications ; Perovskite Materials and Applications
Authors: Hui Wen Koay | Gregory Soon How Thien | Benedict Wen-Cheun Au | Abdelrahman Hamed Ebrahem Abdelhamed | R. Balachandran | Zi-Neng Ng | Kah‐Yoong Chan
Source: Discover Internet of Things (article, 2024-12-05)
Field: Materials Science — Polymers and Plastics

An IoT-enabled monitoring and control system for electrochromic smart windows Electrochromic (EC) smart windows are highly efficient in preventing solar irradiation. Nevertheless, an insufficient automated monitoring and control system for EC windows has been observed. This study outlined the framework for designing a control system that effectively regulated the voltage polarity of an EC smart window. Integrating Internet of Things (IoT) capabilities and environmental sensors enhanced the smart window control system. This integration allowed for automated monitoring and adjustment of light intensity (below and above 30,000 lx), temperature (below and above 32 °C), and UV index (below 3 and above 7) for the smart window. The magnitude of the current supplied from the output load of the operational circuit module was directly correlated with the switching time of the electrochromic window. Moreover, voltage fluctuation was observed during the evaluation testing of the control system, which was ascribed to the reliability of the breadboard platform. This study also provided a functional design analysis for a Wi-Fi-enabled control system, presented insights into manual and automatic control modes under diverse environmental conditions, and improved user interaction through real-time data visualization using the IoT Blynk platform. Overall, this study presented a range of cost-effective approaches for managing the dynamic EC window using Wi-Fi and sensor-enabled technology. Electrochromism ; Internet of Things ; Computer science ; Embedded system ; Control (management) ; Chemistry ; Electrode ; Artificial intelligence Transition Metal Oxide Nanomaterials ; Advanced Memory and Neural Computing ; Optical Wireless Communication Technologies
Authors: Yi Hu | Hongwei Wang | Xianliang Ren | Fang Wu | Gaobin Liu | Shufang Zhang | Haijun Luo | Liang Fang
Source: Nanomaterials (article, 2024-11-29)
Field: Materials Science — Materials Chemistry

Enhancing Methylene Blue Adsorption Performance of Ti3C2Tx@Sodium Alginate Foam Through Pore Structure Regulation Pore structural regulation is expected to be a facile way to enhance the adsorption performance of MXene. In this work, spherical foam composites consisting of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> and sodium alginate (SA) were synthesized via a vacuum freeze-drying technique. By varying the solution volume of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>, four distinct Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>@SA spherical foams with honeycomb-like and lamellar structures with a pore diameter in the range of 100-300 μm were fabricated. Their methylene blue (MB) adsorption performances were then systematically compared. The results revealed that the honeycomb-like porous-structured spherical foams have a significantly higher adsorption capacity than their lamellar counterparts. Notably, the Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>@SA honeycomb-like porous foam exhibited a remarkable maximum adsorption capacity (<i>q<sub>m</sub></i>) of 969 mg/g, positioning it at the forefront of MB adsorbent materials. Respective analysis of the adsorption kinetics, thermodynamics, and isotherm model indicated that this MB adsorption of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>@SA honeycomb-like porous foam is characterized to be a physical, endothermic, and monolayer adsorption. The Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>@SA honeycomb-like porous foam also demonstrated excellent resistance to ion interference and good reusability, further attesting to its substantial potential for practical applications. X-ray photoelectron spectroscopy (XPS) analysis was employed to elucidate the adsorption mechanism, which was found to involve the synergistic effect of electrostatic adsorption and amidation reaction. This work not only offers new avenues for the development of high-performance adsorption materials but also provides crucial insights into the structural design and performance optimization of porous materials. Methylene blue ; Adsorption ; Sodium alginate ; Chemical engineering ; Materials science ; Sodium ; Composite material ; Chemistry ; Organic chemistry ; Catalysis ; Engineering MXene and MAX Phase Materials ; Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques