jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Liqing Qi | Songlin Liu | Jiantao Ping | Xingxing Yao | Long Chen | Dawei Yang | Yijun Liu | Chenjing Wang | Yating Xiao | Lubin Qi | Yifei Jiang | Xiaohong Fang
Source: Biosensors (review, 2024-06-21)
Field: Materials Science — Materials Chemistry

Recent Advances in Fluorescent Nanoparticles for Stimulated Emission Depletion Imaging Stimulated emission depletion (STED) microscopy, as a popular super-resolution imaging technique, has been widely used in bio-structure analysis and resolving the dynamics of biological processes beyond the diffraction limit. The performance of STED critically depends on the optical properties of the fluorescent probes. Ideally, the probe should process high brightness and good photostability, and exhibit a sensitive response to the depletion beam. Organic dyes and fluorescent proteins, as the most widely used STED probes, suffer from low brightness and exhibit rapid photobleaching under a high excitation power. Recently, luminescent nanoparticles (NPs) have emerged as promising fluorescent probes in biological imaging due to their high brightness and good photostability. STED imaging using various kinds of NPs, including quantum dots, polymer dots, carbon dots, aggregation-induced emission dots, etc., has been demonstrated. This review will comprehensively review recent advances in fluorescent NP-based STED probes, discuss their advantages and pitfalls, and outline the directions for future development. STED microscopy ; Photobleaching ; Fluorescence ; Stimulated emission ; Brightness ; Nanotechnology ; Biological imaging ; Quantum dot ; Microscopy ; Luminescence ; Materials science ; Chemistry ; Optics ; Laser ; Optoelectronics ; Physics Luminescence and Fluorescent Materials ; Advanced Fluorescence Microscopy Techniques ; Nanoplatforms for cancer theranostics
Authors: Divya Bisen | Ashish Chouhan | Anil Kumar Sarma | R. Sakthivel | P. V. Elumalai | Dhinesh Balasubramanian | Aschalew Cherie
Source: Scientific Reports (article, 2024-12-30)
Field: Materials Science — Materials Chemistry

Thermogravimetric analysis of rice husk and low-density polyethylene co-pyrolysis: kinetic and thermodynamic parameters The purpose of this study is to examine how co-pyrolysis of low-density polyethylene (LDPE) and rice husk is impacted by LDPE. It also looks into the physicochemical characteristics, thermal behavior, and kinetic parameters of these materials. To understand the thermal behavior through TGA, rice husk and LDPE blends in the ratios of LDPE: RH (50:50), LDPE: RH (25:75), and LDPE: RH (75:25) were prepared and tested. These tests were carried out in the presence of a nitrogen environment at a flow rate of 20 ml/min with a different heating rate of 10 to 40 °C/min from 30 to 600 °C.In this paper, activation energy (E<sub>a</sub>) was measured using the integral method (coats and Redfern) and two distinct iso-conversional approaches are Flynn wall Ozawa (FWO) and Kissinger Akahira Sunose (KAS). According to this study, the E<sub>a</sub> values during co-pyrolysis varied with the conversion points, demonstrating the complex nature of the materials that resulted from the process. Moreover, it can be said that the assessment of low-density polyethylene in conjunction with rice husk led to noteworthy changes in thermos kinetic behaviors. In the meantime, the calculated average activation energy is, in turn, 110-117, 101-102, and 102-107 kJ/mol. In this study, we analyze the thermodynamic parameters, including enthalpy, Gibbs free energy, and entropy, and also pyrolysis performance index was thoroughly explored to understand the co-pyrolysis process of rice husk and plastic waste. To develop efficient reactors for continuous operation regardless of feedstock composition, it was necessary to establish the significance of blending biomass with plastics in terms of augmented carbon conversion, volatiles, and reaction rate. Thermogravimetric analysis ; Husk ; Kinetic energy ; Pyrolysis ; Polyethylene ; Low-density polyethylene ; Chemistry ; Materials science ; Chemical engineering ; Thermodynamics ; Organic chemistry ; Biology ; Botany ; Physics Thermal and Kinetic Analysis ; Polymer crystallization and properties ; Thermochemical Biomass Conversion Processes
Authors: Jianchao Sun | Hailong Huang | Huiyan Wu | Yushuang Lin | Chengkai Yang | Min Ge | Yuan Qian | Xiaobin Fu | Hongtao Liu
Source: JACS Au (article, 2024-05-23)
Field: Chemistry — Inorganic Chemistry

HT-NMR Studies of the Be–F Coordination Structure in FNaBe and FLiBe Mixed Salts Molten NaF-BeF<sub>2</sub> salt is widely considered a promising candidate to replace FLiBe in molten salt reactor applications, which is crucial to reducing the operating costs of the molten salt reactor. Studies on beryllium compounds are rarely conducted due to their volatility and high toxicity. Herein, the Be-F coordination structure of NaF/BeF<sub>2</sub> mixed salts was investigated in-depth through various HT-NMR and solid-state NMR methods, which are optimized to be appropriate for the detection of beryllium compounds. It was found that Na<sub>2</sub>BeF<sub>4</sub> and NaBeF<sub>3</sub> crystals were transformed into amorphous tetrahedral coordinated networks when there was an increase in the BeF<sub>2</sub> concentration in the mixed salts. The main coordinate structure comparisons between FNaBe and FLiBe were analyzed, which exhibit high similarity due to the covalent effect of Be-F bonding, demonstrating the theoretical feasibility of applying FNaBe salts as a substitute for FLiBe in MSR systems. In addition, the transition from the crystal phase to the amorphous phase occurred at a lower BeF<sub>2</sub> concentration for FNaBe than that for FLiBe. This was further verified by the results of <i>ab initio</i> molecular dynamics (AIMD) simulation that FNaBe melts had more disordered structures, thus causing slight changes in their physical properties. Coordination complex ; Chemistry ; Materials science ; Crystallography ; Organic chemistry ; Metal Inorganic Fluorides and Related Compounds ; Rare-earth and actinide compounds ; Inorganic Chemistry and Materials
Authors: Alessandro R. Mazza | Jiaqiang Yan | S. Middey | J. S. Gardner | A.-H. Chen | Matthew Brahlek | Thomas Z. Ward
Source: Applied Physics Letters (preprint, 2024-06-03)
Field: Chemistry — Physical and Theoretical Chemistry

Embracing disorder in quantum materials design Many of the most exciting materials discoveries in fundamental condensed matter physics are made in systems hosting some degree of intrinsic disorder. While disorder has historically been regarded as something to be avoided in materials design, it is often of central importance to correlated and quantum materials. This is largely driven by the conceptual and theoretical ease to handle, predict, and understand highly uniform systems that exhibit complex interactions, symmetries, and band structures. In this Perspective, we highlight how flipping this paradigm has enabled exciting possibilities in the emerging field of high entropy materials, focusing primarily on high entropy oxide and chalcogenide quantum materials. These materials host high levels of cation or anion compositional disorder while maintaining unexpectedly uniform single crystal lattices. The diversity of atomic scale interactions of spin, charge, orbital, and lattice degrees of freedom are found to emerge into coherent properties on much larger length scales. Thus, altering the variance and magnitudes of the atomic scale properties through elemental selection can open new routes to tune global correlated phases, such as magnetism, metal–insulator transitions, ferroelectricity, and even emergent topological responses. The strategy of embracing disorder in this way provides a much broader pallet from which functional states can be designed for next-generation microelectronic and quantum information systems. Quantum ; Computer science ; Physics ; Quantum mechanics Advanced Physical and Chemical Molecular Interactions
Authors: Andrej Antalík | Andrea Levy | Sonata Kvedaravičiūtė | Sophia K. Johnson | David Carrasco‐Busturia | Bharath Raghavan | François Mouvet | Angela Acocella | Sambit Das | Vikram Gavini | Davide Mandelli | Emiliano Ippoliti | Simone Meloni | Paolo Carloni | Ursula Röthlisberger | Jógvan Magnus Haugaard Olsen
Source: The Journal of Chemical Physics (preprint, 2024-07-11)
Field: Materials Science — Materials Chemistry

MiMiC: A high-performance framework for multiscale molecular dynamics simulations MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an interoperable approach based on a multiple-program multiple-data (MPMD) paradigm, serving as an intermediary responsible for fast data exchange and interactions between the subsystems. The main goal of MiMiC is to avoid interfering with the underlying parallelization of the external programs, including the operability on hybrid architectures (e.g., CPU/GPU), and keep their setup and execution as close as possible to the original. At the moment, MiMiC offers an efficient implementation of electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) that has demonstrated unprecedented parallel scaling in simulations of large biomolecules using CPMD and GROMACS as QM and MM engines, respectively. However, as it is designed for high flexibility with general multiscale models in mind, it can be straightforwardly extended beyond QM/MM. In this article, we illustrate the software design and the features of the framework, which make it a compelling choice for multiscale simulations in the upcoming era of exascale high-performance computing. Molecular dynamics ; Dynamics (music) ; Computer science ; Statistical physics ; Physics ; Chemistry ; Computational chemistry Machine Learning in Materials Science ; Advanced NMR Techniques and Applications ; Advanced Physical and Chemical Molecular Interactions
Authors: Jia Hui Bong | Sergey Grebenchuk | Konstantin G. Nikolaev | C Chee | Kou Yang | Siyu Chen | Denis G. Baranov | Colin R. Woods | Daria V. Andreeva | Kostya S. Novoselov
Source: Nanoscale Horizons (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Graphene oxide–DNA/graphene oxide–PDDA sandwiched membranes with neuromorphic function The behavior of polyelectrolytes in confined spaces has direct relevance to the protein mediated ion transport in living organisms. In this paper, we govern lithium chloride transport by the interface provided by polyelectrolytes, polycation, poly(diallyldimethylammonium chloride) (PDDA) and, polyanion, double stranded deoxyribonucleic acid (dsDNA), in confined graphene oxide (GO) membranes. Polyelectrolyte-GO interfaces demonstrate neuromorphic functions that were successfully applied with nanochannel ion interactions contributed, resulting in ion memory effects. Excitatory and inhibitory post-synaptic currents were tuned continuously as the number of pulses applied increased accordingly, increasing decay times. Furthermore, we demonstrated the short-term memory of a trained vs untrained device in computation. On account of its simple and safe production along with its robustness and stability, we anticipate our device to be a low dimensional building block for arrays to embed artificial neural networks in hardware for neuromorphic computing. Additionally, incorporating such devices with sensing and actuating parts for a complete feedback loop produces robotics with its own ability to learn by modifying actuation based on sensing data. Graphene ; Oxide ; Neuromorphic engineering ; Membrane ; Materials science ; Graphene oxide paper ; Function (biology) ; Nanotechnology ; Chemical engineering ; Chemistry ; Computer science ; Artificial intelligence ; Engineering ; Metallurgy ; Biology ; Cell biology ; Artificial neural network ; Biochemistry Graphene research and applications ; Nanopore and Nanochannel Transport Studies ; Graphene and Nanomaterials Applications
Authors: Svitlana Fialkova | Sergey Yarmolenko | Arvind Krishnaswamy | Jagannathan Sankar | Vesselin Shanov | Mark J. Schulz | Salil Desai
Source: Nanomaterials (article, 2024-06-11)
Field: Materials Science — Materials Chemistry

Nanoimprint Lithography for Next-Generation Carbon Nanotube-Based Devices This research reports the development of 3D carbon nanostructures that can provide unique capabilities for manufacturing carbon nanotube (CNT) electronic components, electrochemical probes, biosensors, and tissue scaffolds. The shaped CNT arrays were grown on patterned catalytic substrate by chemical vapor deposition (CVD) method. The new fabrication process for catalyst patterning based on combination of nanoimprint lithography (NIL), magnetron sputtering, and reactive etching techniques was studied. The optimal process parameters for each technique were evaluated. The catalyst was made by deposition of Fe and Co nanoparticles over an alumina support layer on a Si/SiO2 substrate. The metal particles were deposited using direct current (DC) magnetron sputtering technique, with a particle ranging from 6 nm to 12 nm and density from 70 to 1000 particles/micron. The Alumina layer was deposited by radio frequency (RF) and reactive pulsed DC sputtering, and the effect of sputtering parameters on surface roughness was studied. The pattern was developed by thermal NIL using Si master-molds with PMMA and NRX1025 polymers as thermal resists. Catalyst patterns of lines, dots, and holes ranging from 70 nm to 500 nm were produced and characterized by scanning electron microscopy (SEM) and atomic force microscopy (AFM). Vertically aligned CNTs were successfully grown on patterned catalyst and their quality was evaluated by SEM and micro-Raman. The results confirm that the new fabrication process has the ability to control the size and shape of CNT arrays with superior quality. Materials science ; Sputter deposition ; Nanoimprint lithography ; Carbon nanotube ; Nanotechnology ; Sputtering ; Etching (microfabrication) ; Raman spectroscopy ; Substrate (aquarium) ; Chemical vapor deposition ; Scanning electron microscope ; Layer (electronics) ; Fabrication ; Thin film ; Composite material ; Optics Carbon Nanotubes in Composites ; Nanofabrication and Lithography Techniques ; Neuroscience and Neural Engineering
Authors: Moataz A. Soliman | Hany E. A. Ahmed | Elsayed H. Eltamany | Ahmed T. A. Boraei | Ateyatallah Aljuhani | Samir A. Salama | Read Alghamdi | Ahmed K. B. Aljohani | Mohammed Almaghrabi | Mohamed Reda Aouad
Source: Future Medicinal Chemistry (article, 2024-12-13)
Field: Chemistry — Organic Chemistry

Novel bis-benzimidazole-triazole hybrids: anticancer study, in silico approaches, and mechanistic investigation The data revealed the outperformance of 7a-g analogs over 4a-h one with very effective IC<sub>50</sub> values; 4-13 µg/mL compared to the reference drugs. Moreover, detailed mechanistic analyses showed potent Aurora-A Kinase expression for the most active analogs 7a and 7d exhibiting IC<sub>50</sub>; 3.5 and 5.3 over the control cells 8 ng/mL respectively. Additionally, based on their Aurora-A Kinase inhibitory activity, compound 7a was promising in apoptosis induction and cell cycle arrest. Molecular docking studies with Aurora-A Kinase revealed binding behaviors similar to the co-crystallized ligand sunitinib. Finally, this scaffold exhibits cytotoxic activity via apoptosis, enzyme downregulation, and suppression of cell division. Benzimidazole ; In silico ; Computational biology ; Triazole ; Chemistry ; Combinatorial chemistry ; Biology ; Pharmacology ; Biochemistry ; Organic chemistry ; Gene Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Ramazan Shaikhutdinov | Grigoriy A. Mun | Eldar Kopishev | Akhat Bakirov | Sherniyaz Kabdushev | Saltanat Baipakbaeva | Ibragim Suleimenov
Source: Polymers (article, 2024-02-21)
Field: Chemistry — Organic Chemistry

Effect of the Formation of Hydrophilic and Hydrophobic–Hydrophilic Associates on the Behavior of Copolymers of N-Vinylpyrrolidone with Methyl Acrylate in Aqueous Solutions It has been shown that there exist conditions under which thermosensitive copolymers of N-vinylpyrrolidone with methyl acrylate form hydrophobic-hydrophilic associations, which are unstable dynamic meshes, the bonds in which are continuously broken and created again, and the nature of the formation of such meshes depends significantly on the proportion of the hydrophobic component in the copolymer. It is shown that the interaction of the above copolymers with polyacrylic acid results in the formation of not only classical interpolymer complexes, but also hydrophilic interpolymer associates, which also represent unstable networks existing in a dynamic mode. In such meshes, the molecules of the above copolymers serve as a kind of cross-agent connecting the polyacid molecules. There are also conditions under which such meshes acquire a complex structure, since unstable bonds between macromolecular tangles of both the same and different types take part in their formation. It is shown that the transition from the formation of interpolymer complexes to the formation of hydrophilic interpolymer associates can occur, among other things, due to changes in the acidity or concentration of low-molecular salt in solution. Copolymer ; Polymer chemistry ; Hydrophobic effect ; Acrylate ; Aqueous solution ; Polyacrylic acid ; Methyl acrylate ; Molecule ; Chemistry ; Materials science ; Polymer ; Organic chemistry Advanced Polymer Synthesis and Characterization ; Photopolymerization techniques and applications ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry
Authors: Pei-Fen Tsai | Shyan‐Ming Yuan
Source: Sensors (article, 2024-12-25)
Field: Chemistry — Analytical Chemistry

Using Infrared Raman Spectroscopy with Machine Learning and Deep Learning as an Automatic Textile-Sorting Technology for Waste Textiles With the fast-fashion trend, an increasing number of discarded clothing items are being eliminated at the stages of both pre-consumer and post-consumer each year. The linear economy produces large volumes of waste, which harm environmental sustainability. This study addresses the pressing need for efficient textile recycling in the circular economy (CE). We developed a highly accurate Raman-spectroscopy-based textile-sorting technology, which overcomes the challenge of diverse fiber combinations in waste textiles. By categorizing textiles into six groups based on their fiber compositions, the sorter improves the quality of recycled fibers. Our study demonstrates the potential of Raman spectroscopy in providing detailed molecular compositional information, which is crucial for effective textile sorting. Furthermore, AI technologies, including PCA, KNN, SVM, RF, ANN, and CNN, are integrated into the sorting process, further enhancing the efficiency to 1 piece per second with a precision of over 95% in grouping textiles based on the fiber compositional analysis. This interdisciplinary approach offers a promising solution for sustainable textile recycling, contributing to the objectives of the CE. Textile ; Sorting ; Raman spectroscopy ; Clothing ; Process engineering ; Process (computing) ; Fiber ; Computer science ; Materials science ; Manufacturing engineering ; Artificial intelligence ; Environmental science ; Nanotechnology ; Engineering ; Composite material Spectroscopy and Chemometric Analyses ; Dyeing and Modifying Textile Fibers ; Dye analysis and toxicity
Authors: S. Ramesh | Maruthi Prashanth B H | P. Gomathi | G.Manjunath Swamy | Zaheerabbas B Kandagal | Gajanan Anne
Source: Materials Research Express (article, 2024-07-01)
Field: Materials Science — Polymers and Plastics

Influence of fibre direction on the mechanical properties and artificial intelligence-based performance prediction of hybrid abaca-jute amino composites Abstract In this study, the Hot-press method was used to create hybrid laminates using an equal amount of jute and abaca fibers with various fiber orientations [0/0/0/0/0/0, 0/45/0/0/45/0, 0/90/0/0/90/0, and +45/−45/+45/+45/−45/+45] embedded in amino resin. To assess the impact of fiber orientation on natural fiber hybrid eco-fiber composites, as per ASTM standard the tensile, flexural, impact, and ILSS tests were carried out. Additionally, conducting an in-depth statistical examination through the utilization of Machine Learning techniques like Artificial Neural Networks (ANN) to make predictions. The experimental results revealed that the voids and defects have a significant impact on composite density. (0/45/0/0/45/0)The fiber-oriented composite (Composite B) had a higher experimental density and void content than the other composites. The Composite A (0/0/0/0/0/0) outperformed other composites in terms of tensile strength, flexural load-bearing capacity, and impact strength by 5% to 29%. When compared to other composites, the Composite A fiber-oriented composite had the highest ILSS value (3.35 MPa). SEM analysis revealed a good interface between abaca-jute ecofibers and amino resin in the composite. ANN effectively predicts strengths with high R2 scores of 1, 0.98, and 0.99 for tensile, flexural, and impact strengths. The model’s interaction coefficients are close to 1, indicating strong correlative and predictive value. Composite material ; Materials science Natural Fiber Reinforced Composites ; Agricultural Engineering and Mechanization ; Nanocomposite Films for Food Packaging
Authors: Marwa El‐Azazy | Alaa AlReyashi | Khalid Al‐Saad | Nessreen Al‐Hashimi | Mohammad A. Al‐Ghouti | Mohamed F. Shibl | Abdulrahman Mohmmed AlAhzm | Ahmed S. El‐Shafie
Source: Nanomaterials (article, 2024-10-17)
Field: Materials Science — Materials Chemistry

Mandarin Peels-Derived Carbon Dots: A Multifaceted Fluorescent Probe for Cu(II) Detection in Tap and Drinking Water Samples Carbon dots (CDs) derived from mandarin peel biochar (MBC) at different pyrolysis temperatures (200, 400, 600, and 800 °C) have been synthesized and characterized. This high-value transformation of waste materials into fluorescent nanoprobes for environmental monitoring represents a step forward towards a circular economy. In this itinerary, CDs produced via one-pot hydrothermal synthesis were utilized for the detection of copper (II) ions. The study looked at the spectroscopic features of biochar-derived CDs. The selectivity of CDs obtained from biochar following carbonization at 400 °C (MBC400-CDs towards various heavy metal ions resulted in considerable fluorescence quenching with copper (II) ions, showcasing their potential as selective detectors. Transmission electron microscopic (TEM) analysis validated the MBC-CDs' consistent spherical shape, with a particle size of <3 nm. The Plackett-Burman Design (PBD) was used to study three elements that influence the F<sub>0</sub>/F ratio, with the best ratio obtained with a pH of 10, for 10 min, and an aqueous reaction medium. Cu (II) was detected over a dynamic range of 4.9-197.5 μM and limit of detection (LOD) of 0.01 μM. Validation testing proved the accuracy and precision for evaluating tap and mountain waters with great selectivity and no interference from coexisting metal ions. Tap water ; Detection limit ; Fluorescence ; Biochar ; Metal ions in aqueous solution ; Hydrothermal carbonization ; Carbonization ; Carbon fibers ; Aqueous solution ; Copper ; Selectivity ; Materials science ; Ion ; Quenching (fluorescence) ; Analytical Chemistry (journal) ; Nuclear chemistry ; Metal ; Pyrolysis ; Chemistry ; Scanning electron microscope ; Environmental chemistry ; Chromatography ; Metallurgy ; Environmental engineering ; Composite material ; Physical chemistry ; Catalysis ; Composite number Carbon and Quantum Dots Applications ; Heavy Metal Exposure and Toxicity ; Electrochemical sensors and biosensors