jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sébastien Pecqueur | D. Vuillaume | Ž. Crljen | Ivor Lončarić | Vinko Zlatić
Source: Electronic Materials (article, 2023-05-18)
Field: Materials Science — Polymers and Plastics

A Neural Network to Decipher Organic Electrochemical Transistors’ Multivariate Responses for Cation Recognition Extracting relevant data from real-world experiments is often challenging with intrinsic materials and device property dispersion, such as in organic electronics. However, multivariate data analysis can often be a mean to circumvent this and to extract more information when larger datasets are used with learning algorithms instead of physical models. Here, we report on identifying relevant information descriptors for organic electrochemical transistors (OECTs) to classify aqueous electrolytes by ionic composition. Applying periodical gate pulses at different voltage magnitudes, we extracted a reduced number of nonredundant descriptors from the rich drain-current dynamics, which provide enough information to cluster electrochemical data by principal component analysis between Ca2+-, K+-, and Na+-rich electrolytes. With six current values obtained at the appropriate time domain of the device charge/discharge transient, one can identify the cationic identity of a locally probed transient current with only a single micrometric device. Applied to OECT-based neural sensors, this analysis demonstrates the capability for a single nonselective device to retrieve the rich ionic identity of neural activity at the scale of each neuron individually when learning algorithms are applied to the device physics. Artificial neural network ; Principal component analysis ; Materials science ; Electronics ; Pattern recognition (psychology) ; Artificial intelligence ; Computer science ; Ionic bonding ; Biological system ; Electrolyte ; Transistor ; Organic electronics ; Nanotechnology ; Voltage ; Chemistry ; Electrical engineering ; Electrode ; Ion ; Engineering Conducting polymers and applications ; Analytical Chemistry and Sensors ; Electrochemical Analysis and Applications
Authors: Xudong Tang | Wangyang Ding | Nan Chen | Mingyang Li | Jiayu Li | Boxun Liu
Source: AIP Advances (article, 2023-04-01)
Field: Materials Science — Materials Chemistry

Research on excited states of PPV-COF spectra based on first principles An in-depth understanding of the excitation mechanism of covalent organic frameworks (COF) materials is very important for the preparation and modification of two-dimensional materials. This paper investigates the photoelectric properties of poly(p-phenylenevinylene) (PPV)-based COFs using first principles and quantum chemistry. Density functional theory (DFT) and time-dependent DFT were employed to analyze the state density and band structure of PPV-COF, confirming that PPV-COF has a direct bandgap of 2.15 eV. We further analyze the electron–hole distribution of all excited states with vibrator strength greater than 0.01, and discuss the mechanism of electron transition after photon absorption in each excited state of PPV-COF. Finally, based on quantitative calculations, UV-visible spectra of PPV-COF are provided. Our results showed that PPV-COF has a good photoelectric performance, which is beneficial to the application of PPV-COF in optoelectronic devices. Excited state ; Density functional theory ; Materials science ; Photoelectric effect ; Band gap ; Covalent organic framework ; Absorption spectroscopy ; Spectral line ; Electronic structure ; Molecular physics ; Optoelectronics ; Atomic physics ; Computational chemistry ; Chemistry ; Physics ; Optics ; Composite material ; Quantum mechanics Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Salwan Sufyan Ibrahim | Safauldeen Adnan | Ammar Salim Manati | Kafa Khalaf Hammud
Source: Iraqi Journal of Industrial Research (article, 2023-12-14)
Field: Chemistry — Organic Chemistry

Prediction of Methyl Orange (MO) Toxicity and Minimizing Its Pollution in Aquatic Environment by Activated Carbon Adsorption Minimizing environmental pollution is an essential work of the official and scientific communities around the world, especially in water systems. In water, soluble dye works as a blockage in photosynthesis process because of its toxicity. One of these highly applicable dyes in industry is Methyl Orange (MO), documented with more than 10% released to water. Here, a new Iraqi try of converting environmental and health problems to solutions with high quantification was as done by using face tissue (Kleenex) as a carbon source. Primary in Silico testing of this anionic dye (Methyl Orange) was done based on online website confirmed MO dye is unsafe in several toxicological determinations such as foetus health (during pregnancy). Also, it is permeable material to skin, Blood- Brain system (BBB), and Human Colon Carcinoma cell line (CaCO2) compatible with Human Intestinal absorption (74.166%). In experimental section, low quality of face tissue (Kleenex) was subject to a high acidic medium (concentrated sulphuric acid), followed by addition of sodium carbonate to .increase activation of based carbon material with more structural pores yielding high removal efficiency and adsorption capacity ranged (88-98)% and (88-98) mg/g respectively. Qualitative and quantitative evaluations were based upon choosing two wavelengths in ultraviolet (272 nm) and visible (464 nm) regions. In this work, two removal steps were performed with the same adsorbent companied by multiple UV-Vis spectroscopic evaluation of several tested sections. Reviewing of published papers in MO removal presents the extraordinary performance of this prepared material towards using it as an excellent adsorbent of toxic material in aqueous solution. Adsorption ; Methyl orange ; Orange (colour) ; Chemistry ; Pollution ; Environmental pollution ; Activated carbon ; Environmental chemistry ; Nuclear chemistry ; Environmental science ; Organic chemistry ; Environmental protection ; Catalysis ; Biology ; Ecology ; Photocatalysis ; Food science Synthesis of Tetrazole Derivatives ; Dye analysis and toxicity
Authors: Milena Pantić | Vesna Lazić | Maja Kozarski
Source: Hrana i ishrana (article, 2023-01-01)
Field: Materials Science — Biomaterials

Mushroom chitosan: A promising biopolymer in the food industry and agriculture Mushrooms are recognized not only as a valuable source of nutrients but also as a treasure of bioactive components that have found application in obtaining dietary supplements and functional food. In recent times, the classification of products from fruiting bodies and mycelium of mushrooms into the category of "new food" is an increasing challenge. Chitin, a polymer present in the cell wall of fungi, as well as his derivate chitosan, has an increased application in various branches of industry, pharmacy, and biomedicine. Also, they are recognized as a potential new food. Due to the low solubility of chitin and chitosan at physiological pH, often, there is a need for further chitosan modification to obtain derivatives and smaller molecules with extensive application. This review aims to highlight the advantages of using mushrooms in obtaining chitosan, a safe, biodegradable polysaccharide with pronounced antimicrobial activity and numerous benefits for human and animal health. We draw attention to the physicochemical properties of chitin and chitosan, the presence in the cell wall of mushrooms, as well as methods of extraction and purification of chitosan. The literature data on their application in the food industry, in the making of chitosan-based composites with wide application in the food industry, and especially for edible and active film production, is discussed. Finally, application in agriculture is also considered. Biopolymer ; Chitosan ; Mushroom ; Agriculture ; Food industry ; Business ; Biotechnology ; Food science ; Agricultural economics ; Engineering ; Chemistry ; Biology ; Economics ; Chemical engineering ; Ecology Nanocomposite Films for Food Packaging ; Polysaccharides and Plant Cell Walls ; Pineapple and bromelain studies
Authors: Huanhuan Liu | Huadan Liu | Enhua Wang | Liangqun Li | Zhongsheng Luo | Jiafu Cao | Jialin Chen | Lishou Yang | Xiaosheng Yang
Source: Molecules (article, 2023-03-02)
Field: Chemistry — Organic Chemistry

Hydrogen Bond Assisted Three-Component Tandem Reactions to Access N-Alkyl-4-Quinolones Hydrogen-bonding catalytic reactions have gained great interest. Herein, a hydrogen-bond-assisted three-component tandem reaction for the efficient synthesis of <i>N</i>-alkyl-4-quinolones is described. This novel strategy features the first proof of polyphosphate ester (PPE) as a dual hydrogen-bonding catalyst and the use of readily available starting materials for the preparation of <i>N</i>-alkyl-4-quinolones. The method provides a diversity of <i>N</i>-alkyl-4-quinolones in moderate to good yields. The compound <b>4h</b> demonstrated good neuroprotective activity against <i>N</i>-methyl-ᴅ-aspartate (NMDA)-induced excitotoxicity in PC12 cells. Alkyl ; Chemistry ; Catalysis ; Tandem ; Combinatorial chemistry ; Hydrogen bond ; Cascade reaction ; Medicinal chemistry ; Organic chemistry ; Molecule ; Materials science Catalytic C–H Functionalization Methods ; Synthesis of Indole Derivatives ; Cancer therapeutics and mechanisms
Authors: Guangyuan Yang | Ning Hou | Zheming Li | Ke Huang | Bin Zhang | Jie Xu | Jiuxiao Sun
Source: Materials (article, 2023-01-01)
Field: Materials Science — Biomaterials

Pressure Drop Performance of Porous Composites Based on Cotton Cellulose Nanofiber and Aramid Nanofiber for Cigarette Filter Rod Porous composites have been widely used in the adsorption and catalysis field due to their special structure, abundant sites, and light weight. In this work, an environmentally friendly porous composite was successfully prepared via a facile freeze-drying method, in which cotton cellulose nanofiber (CCNF) was adopted as the main framework to construct the connected flue structure, and aramid nanofiber (ANF) was used as a reinforcer to enhance its thermal property. As-prepared porous materials retained a regulated inter-connected hole structure and controllable porosity after ice template evolution and possessed improved resistance to thermal collapse with the introduction of a small amount of aramid nanofiber, as evaluated and verified by FTIR, SEM, and TGA measurements. With the increased addition of cotton cellulose nanofiber and aramid nanofiber, the porous composites exhibited decreased porosity and increased pressure drop performance. For the CCNF/ANF-5 sample, the pressure drop was 1867 Pa with a porosity of 7.46 cm<sup>3</sup>/g, which best met the required pressure drop value of 1870 Pa. As-prepared porous composite with adjustable interior structure and enhanced thermal property could be a promising candidate in the tobacco field. Materials science ; Nanofiber ; Composite material ; Porosity ; Aramid ; Nanocellulose ; Cellulose ; Composite number ; Electrospinning ; Pressure drop ; Fiber ; Chemical engineering ; Polymer Electrospun Nanofibers in Biomedical Applications ; Advanced Cellulose Research Studies ; Advanced Sensor and Energy Harvesting Materials
Authors: Wei Lu | David L. Kaplan | Markus J. Buehler
Source: arXiv (Cornell University) (preprint, 2023-09-18)
Field: Materials Science — Biomaterials

Generative modeling, design and analysis of spider silk protein sequences for enhanced mechanical properties Spider silks are remarkable materials characterized by superb mechanical properties such as strength, extensibility and lightweightedness. Yet, to date, limited models are available to fully explore sequence-property relationships for analysis and design. Here we propose a custom generative large-language model to enable design of novel spider silk protein sequences to meet complex combinations of target mechanical properties. The model, pretrained on a large set of protein sequences, is fine-tuned on ~1,000 major ampullate spidroin (MaSp) sequences for which associated fiber-level mechanical properties exist, to yield an end-to-end forward and inverse generative strategy. Performance is assessed through: (1), a novelty analysis and protein type classification for generated spidroin sequences through BLAST searches, (2) property evaluation and comparison with similar sequences, (3) comparison of molecular structures, as well as, and (4) a detailed sequence motif analyses. We generate silk sequences with property combinations that do not exist in nature, and develop a deep understanding the mechanistic roles of sequence patterns in achieving overarching key mechanical properties (elastic modulus, strength, toughness, failure strain). The model provides an efficient approach to expand the silkome dataset, facilitating further sequence-structure analyses of silks, and establishes a foundation for synthetic silk design and optimization. Spider silk ; SILK ; Generative grammar ; Sequence (biology) ; Computer science ; Artificial intelligence ; Biology ; Genetics Silk-based biomaterials and applications ; Biochemical and Structural Characterization ; Genomics and Phylogenetic Studies
Authors: Piyush Singhal | Ch. Srividhya | Ashwani Kumar | Shilpi Chauhan | Zahraa N. Salman | Alok Jain
Source: E3S Web of Conferences (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

RETRACTED: Modelling and Simulation of Fracture Mechanics and Failure Analysis of Materials using FEA The Publisher has been made aware of ethical breaches affecting this proceeding published in E3S Web of Conferences, Volume 430 (2023) . These instances involve a specific author, K.K. Saxena who used citation manipulation and inappropriate references in 47 articles, for a total of 310 citations. We are extremely concerned by such malpractice which considerably impacts the image of our title and our Publisher’s reputation. See our publishing ethics policies . The Guest Editor of the proceedings volume endorsed the Publisher's decision to retract these articles. Web of Conferences is extremely grateful to the whistleblower for bringing this case to our attention. See the retraction notice E3S Web of Conferences 430 , 00002 (2023), https://doi.org/10.1051/e3sconf/202443000002 Microscale chemistry ; Fracture mechanics ; Finite element method ; Bridging (networking) ; Aerospace ; Fracture (geology) ; Damage mechanics ; Reliability (semiconductor) ; Structural engineering ; Materials science ; Representation (politics) ; Computer science ; Engineering ; Composite material ; Mathematics ; Aerospace engineering High-Velocity Impact and Material Behavior ; Advanced machining processes and optimization ; Metal Forming Simulation Techniques
Authors: Jialin Zhang | Song Hu | Yong Ding | Rui Huang | Qiangqiang Ren | Sheng Su | Yi Wang | Long Jiang | Jun Xu | Jun Xiang
Source: Processes (article, 2023-03-16)
Field: Chemistry — Spectroscopy

Waste Biomass Based Carbon Aerogels Prepared by Hydrothermal-carbonization and Their Ethanol Cracking Performance for H2 Production Biomass occupies a significant proportion of municipal solid waste. For the high-value processing of waste biomass, a hydrothermal-carbonization method was chosen because of the advantages of effective and mild conditions. Four typical types of waste biomass (banana peel, mangosteen peel, orange peel, and pomelo peel) were used in this work to prepare high-value carbon aerogels (CA) via hydrothermal-carbonization treatment for cracking ethanol. Four kinds of CA all had good performances in the ethanol cracking reaction and improved the yield of H2 from 21 wt% to about 40 wt%. The banana peel-based carbon aerogel (BPCA) showed the best performance in the reaction; it cracked ethanol and obtained 41.86 wt% of H2. The mechanism of ethanol cracking by CA was revealed: On one hand, the self-cracking of ethanol was improved due to the extension of residence time, which benefited from the abundant pores in CA. On the other hand, the heterogeneous reaction occurred on the surface of CA where the inorganic components, mainly Ca, Mg, and K, can promote the bond-breaking and reorganization in ethanol. The CO2 in byproducts was also fixed by Ca and Mg, improving the positive cracking reaction. Cracking ; Hydrothermal carbonization ; Carbonization ; Materials science ; Carbon fibers ; Biomass (ecology) ; Hydrothermal circulation ; Chemical engineering ; Ethanol ; Ethanol fuel ; Pulp and paper industry ; Aerogel ; Chemistry ; Waste management ; Organic chemistry ; Composite material ; Agronomy ; Composite number ; Scanning electron microscope Aerogels and thermal insulation ; Supercapacitor Materials and Fabrication ; Catalysis and Hydrodesulfurization Studies
Authors: Laszlo Frazer | Jiho Han | Nicholas Kirkwood | Alison M. Funston
Source: Journal of the Optical Society of America B (article, 2023-05-02)
Field: Materials Science — Materials Chemistry

Blinking of CdSe/Cd<sub>.33</sub>Zn<sub>.67</sub>S semiconductor nanoplatelets Unstable photoluminescence quantum yield is important because it indicates changes in the transition rates between excited states. We synthesized 4.5 monolayer CdSe core, Cd .33 Zn .67 S gradient shell semiconductor nanoplatelets. The platelets exhibit a variety of blinking behaviors. Change points in the brightness of the platelets were investigated with frequentist and Bayesian techniques. We measured blinking power law constants ranging from 1.4 to 2.3. The brightness levels of blinking quantum particles are important because they are an accessible, if ambiguous, way to study surface photochemistry. Using histograms and a clustering algorithm, we determined that the number of brightness levels in the nanoplatelets is in the range of two to nine, with the lower end of that range appearing most likely and common. We conclude that the thickness and ensemble spectra are insufficient information to understand the evolving coupling between the excited states of platelets. Models of the interplay of excited state localization and reaction kinetics that span 10 −10 m to 10 −8 m and 10 −10 s to 10 2 s are needed. Excited state ; Quantum yield ; Photoluminescence ; Brightness ; Quantum dot ; Semiconductor ; Chemistry ; Monolayer ; Materials science ; Analytical Chemistry (journal) ; Molecular physics ; Condensed matter physics ; Physics ; Atomic physics ; Nanotechnology ; Optics ; Optoelectronics ; Fluorescence Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: B. Srinivas | Andrei G. Kutateladze
Source: Molecules (article, 2023-09-10)
Field: Chemistry — Organic Chemistry

Complexity-Building ESIPT-Assisted Synthesis of Fused Polyheterocyclic Sulfonamides Excited State Intramolecular Proton Transfer (ESIPT), originally discovered and explored in depth in a number of extensive photophysical studies, is more recently rediscovered as a powerful synthetic tool, offering rapid access to complex polyheterocycles. In our prior work we have employed ESIPT in aromatic <i>o</i>-keto amines and amides, leading to diverse primary photoproducts-complex quinolinols or azacanes possessing a fused lactam moiety-which could additionally be modified in short, high-yielding postphotochemical reactions to further grow complexity of the heterocyclic core scaffold and/or to decorate it with additional functional groups. Given that sulfonamides are generally known as privileged substructures, in this study we pursued two goals: (i) To explore whether sulfonamides could behave as proton donors in the context of ESIPT-initiated photoinduced reactions; (ii) To assess the scope of subsequent complexity-building photochemical and postphotochemical steps, which give access to polyheterocyclic molecular cores with fused cyclic sulfonamide moieties. In this work we show that this is indeed the case. Simple sulfonamide-containing photoprecursors produced the sought-after heterocyclic products in experimentally simple photochemical reactions accompanied by significant step-normalized complexity increases as corroborated by the Böttcher complexity scores. Sulfonamide ; Chemistry ; Moiety ; Intramolecular force ; Context (archaeology) ; Combinatorial chemistry ; Substituent ; Photochemistry ; Computational chemistry ; Organic chemistry Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Organic and Inorganic Chemical Reactions
Authors: Miah Abdullah Sahriar | Mohd. Rakibul Hasan Abed | Ahsiur Rahman Nirjhar | Nazmul Ahsan Dipon | Sadika Jannath Tan-Ema | Ratchanok Somphonsane | Kanokwan Buapan | Yong Wei | Harihara Ramamoorthy | Houk Jang | Chang‐Yong Nam | Saquib Ahmed
Source: Nanotechnology (article, 2023-07-21)
Field: Materials Science — Materials Chemistry

Versatile recognition of graphene layers from optical images under controlled illumination through green channel correlation method In this study, a simple yet versatile method is proposed for identifying the number of exfoliated graphene layers transferred on an oxide substrate from optical images, utilizing a limited number of input images for training, paired with a more traditional number of a few thousand well-published Github images for testing and predicting. Two thresholding approaches, namely the standard deviation-based approach and the linear regression-based approach, were employed in this study. The method specifically leverages the red, green, and blue color channels of image pixels and creates a correlation between the green channel of the background and the green channel of the various layers of graphene. This method proves to be a feasible alternative to deep learning-based graphene recognition and traditional microscopic analysis. The proposed methodology performs well under conditions where the effect of surrounding light on the graphene-on-oxide sample is minimum and allows rapid identification of the various graphene layers. The study additionally addresses the functionality of the proposed methodology with nonhomogeneous lighting conditions, showcasing successful prediction of graphene layers from images that are lower in quality compared to typically published in literature. In all, the proposed methodology opens up the possibility for the non-destructive identification of graphene layers from optical images by utilizing a new and versatile method that is quick, inexpensive, and works well with fewer images that are not necessarily of high quality. Graphene ; Materials science ; Thresholding ; Channel (broadcasting) ; Pixel ; Computer science ; Artificial intelligence ; Identification (biology) ; Oxide ; Substrate (aquarium) ; Sample (material) ; Image (mathematics) ; Pattern recognition (psychology) ; Nanotechnology ; Telecommunications ; Physics Graphene research and applications ; Nanopore and Nanochannel Transport Studies ; Graphene and Nanomaterials Applications