jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Muhamad Akrom | Supriadi Rustad | Hermawan Kresno Dipojono
Source: Materials Today Quantum (article, 2024-04-16)
Field: Materials Science — Materials Chemistry

Variational quantum circuit-based quantum machine learning approach for predicting corrosion inhibition efficiency of pyridine-quinoline compounds This work used a variational quantum circuit (VQC) in conjunction with a quantitative structure-property relationship (QSPR) model to completely investigate the corrosion inhibition efficiency (CIE) displayed by pyridine-quinoline compounds acting as corrosion inhibitors. Compared to conventional methods like multilayer perceptron neural networks (MLPNN), the VQC model predicts the CIE more accurately. With a coefficient of determination (R2), root mean square error (RMSE), mean absolute error (MAE), and mean absolute deviation (MAD) values of 0.989, 0.027, 0.024, and 0.019, respectively, VQC performs better. The established VQC model predicts the CIE with outstanding predictive accuracy for four newly synthesized pyrimidine derivative compounds: 1-(4-fluorophenyl)- 3-(4-(pyridin-4-ylmethyl)phenyl)urea (P1), 1-phenyl-3-(4-(pyridin-4-ylmethyl)phenyl)urea (P2), 1-(4-methylphenyl)-3-(4-(pyridin-4-ylmethyl)phenyl)urea (P3), and quaternary ammonium salt dimer (P4). It generates remarkably high CIE values of 92.87, 94.05, 94.96, and 96.93 for P1, P2, P3, and P4, respectively. With its ability to streamline the testing and production processes for novel anti-corrosion materials, this innovative approach holds the potential to revolutionize the market. Quinoline ; Quantitative structure–activity relationship ; Pyridine ; Chemistry ; Mean squared error ; Corrosion ; Urea ; Mathematics ; Quantum ; Biological system ; Stereochemistry ; Physics ; Medicinal chemistry ; Quantum mechanics ; Organic chemistry ; Statistics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Surface and Thin Film Phenomena
Authors: Yajing Chen | Dongzhi Zhang | Zijian Wang | Mingcong Tang | Hao Zhang
Source: Advanced Functional Materials (article, 2024-07-03)
Field: Chemistry — Organic Chemistry

Pb<sup>2+</sup> Transfer‐Enabled Recoverable Hydrogel‐Based H<sub>2</sub>S Colorimetric Sensing with Assistance of Multimodal Deep Learning for Multifunctional Applications Abstract Recoverable and humidity‐tolerant colorimetric sensors are extremely difficult to overcome. In this work, a composite hydrogel sensor based on chelation reaction is proposed for the first time to achieve ultra‐fast recovery and ultra‐low detection limit (LOD) of H 2 S colorimetric sensing. The composite hydrogel sensor is constructed by polyvinyl alcohol/boric acid/Pb 2+ (PVA/Bn/Pb) hydrogel sensing layer and polyacrylamide/sodium alginate (PAM/SA) hydrogel adsorption layer. The change from white to brown is achieved in H 2 S and can be restored when placed in the air. The response/recovery mechanism is explained by the transfer of Pb 2+ between hydrogels and the formation of an “Alginate‐Pb 2+ ” with egg‐box structure during the process. The multimodal fusion deep neural network (MF‐DNN) can overcome the error caused by hydrogel aging. Due to the excellent loading and diffusion function provided by the 3D structure of hydrogel, the sensor has a broad detection range of 0.2–100 ppm, a response/recovery time of 10s/32s, and a theoretical LOD of 0.026 ppm. A smartphone‐based H 2 S sensing system is developed to enable non‐invasive halitosis diagnosis, egg freshness detection, and remote H 2 S monitoring and alarming. The system is recoverable, humidity‐tolerant, capable of ultrafast detection and widely applicable. This work provides inspiration for humidity‐tolerant and recoverable H 2 S gas sensing. Materials science ; Transfer of learning ; Nanotechnology ; Chemical engineering ; Artificial intelligence ; Computer science ; Engineering Polydiacetylene-based materials and applications ; Advanced Chemical Sensor Technologies ; Gas Sensing Nanomaterials and Sensors
Authors: Na Yu | Idris Temitope Bello | Xi Chen | Tong Liu | Zheng Li | Yufei Song | Meng Ni
Source: Nano-Micro Letters (article, 2024-04-22)
Field: Materials Science — Materials Chemistry

Rational Design of Ruddlesden–Popper Perovskite Ferrites as Air Electrode for Highly Active and Durable Reversible Protonic Ceramic Cells Reversible protonic ceramic cells (RePCCs) hold promise for efficient energy storage, but their practicality is hindered by a lack of high-performance air electrode materials. Ruddlesden-Popper perovskite Sr<sub>3</sub>Fe<sub>2</sub>O<sub>7-δ</sub> (SF) exhibits superior proton uptake and rapid ionic conduction, boosting activity. However, excessive proton uptake during RePCC operation degrades SF's crystal structure, impacting durability. This study introduces a novel A/B-sites co-substitution strategy for modifying air electrodes, incorporating Sr-deficiency and Nb-substitution to create Sr<sub>2.8</sub>Fe<sub>1.8</sub>Nb<sub>0.2</sub>O<sub>7-δ</sub> (D-SFN). Nb stabilizes SF's crystal, curbing excessive phase formation, and Sr-deficiency boosts oxygen vacancy concentration, optimizing oxygen transport. The D-SFN electrode demonstrates outstanding activity and durability, achieving a peak power density of 596 mW cm<sup>-2</sup> in fuel cell mode and a current density of - 1.19 A cm<sup>-2</sup> in electrolysis mode at 1.3 V, 650 °C, with excellent cycling durability. This approach holds the potential for advancing robust and efficient air electrodes in RePCCs for renewable energy storage. Materials science ; Electrode ; Perovskite (structure) ; Electrolysis ; Durability ; Ceramic ; Energy storage ; Chemical engineering ; Chemistry ; Composite material ; Electrolyte ; Physical chemistry ; Thermodynamics Advancements in Solid Oxide Fuel Cells ; Advanced battery technologies research ; Perovskite Materials and Applications
Authors: Dana S. Muhammad | Dara M. Aziz | Shujahadeen B. Aziz
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Zinc metal complexes synthesized by a green method as a new approach to alter the structural and optical characteristics of PVA: new field for polymer composite fabrication with controlled optical band gap The current study employed a novel approach to design polymer composites with modified structural and declined optical band gaps. The results obtained in the present work for polymer composites can be considered an original method to make a new field for research based on green chemistry. Natural dyes extracted from green tea were mixed with hydrated zinc acetate (Zn(CH<sub>3</sub>COO)<sub>2</sub>·2H<sub>2</sub>O) to produce a metal complex. FTIR results comprehensively established the formation of the Zn-metal complex. The interaction among various components of PVA : Zn-metal complex composite was investigated using FTIR spectroscopy. The non-existence of anion bands of acetate in the Zn-metal complex spectrum confirms the formation of the Zn-metal complex. XRD analysis reveals that the Zn-metal complex improves the amorphous phase of the PVA-based composites. The absorption edge of the doped films shifted towards the lower photon energies. Optical dielectric properties were used to determine <i>N</i>/<i>m</i>*, <i>ε</i> <sub>∞</sub>, <i>τ</i>, <i>μ</i> <sub>opt</sub>, <i>ω</i> <sub>p</sub>, and <i>ρ</i> <sub>opt</sub>; the W-D model was used to calculate <i>E</i> <sub>d</sub>, <i>E</i> <sub>o</sub> and <i>n</i> <sub>o</sub> parameters. The optical dielectric loss parameter was used to determine the optical band gap while the Tauc model was employed to identify various types of electron transitions. The optical energy band gap was 6.05 eV for clean PVA while it decreased to 1 eV for PVA inserted with the Zn-metal complex. The increase in Urbach energy from 0.26 eV to 0.45 eV is an evidence of the boost of amorphous phases in PVA : Zn-metal complex composites. The nonlinear refractive index and the first-order and second-order nonlinear optical susceptibilities were determined. The value of <i>E</i> <sub>o</sub> obtained from the W-D model closely matches the optical energy band gap obtained from the Tauc model, which indicates the precision of the analysis in the present study. The increase in SELF and VELF in the composite films establishes that new energy states assigned to the added Zn-metal complex amplify the probability of light-matter interaction. Zinc ; Fabrication ; Composite number ; Polymer ; Materials science ; Band gap ; Metal ; Chemical engineering ; Monomer ; Composite material ; Nanotechnology ; Optoelectronics ; Metallurgy Polymer Nanocomposite Synthesis and Irradiation ; Polymer Science and PVC ; Nanocomposite Films for Food Packaging
Authors: Kun Wang | Xiucai Sun | Shuting Cheng | Yi Cheng | Kewen Huang | Ruojuan Liu | Hao Yuan | Wenjuan Li | Fushun Liang | Yuyao Yang | Fan Yang | Kangyi Zheng | Zhiwei Liang | Ce Tu | Mengxiong Liu | M. Ma | Yunsong Ge | Muqiang Jian | Wan‐Jian Yin | Yue Qi | Zhongfan Liu
Source: Nature Communications (article, 2024-06-12)
Field: Materials Science — Materials Chemistry

Multispecies-coadsorption-induced rapid preparation of graphene glass fiber fabric and applications in flexible pressure sensor Direct chemical vapor deposition (CVD) growth of graphene on dielectric/insulating materials is a promising strategy for subsequent transfer-free applications of graphene. However, graphene growth on noncatalytic substrates is faced with thorny issues, especially the limited growth rate, which severely hinders mass production and practical applications. Herein, graphene glass fiber fabric (GGFF) is developed by graphene CVD growth on glass fiber fabric. Dichloromethane is applied as a carbon precursor to accelerate graphene growth, which has a low decomposition energy barrier, and more importantly, the produced high-electronegativity Cl radical can enhance adsorption of active carbon species by Cl-CH<sub>2</sub> coadsorption and facilitate H detachment from graphene edges. Consequently, the growth rate is increased by ~3 orders of magnitude and carbon utilization by ~960-fold, compared with conventional methane precursor. The advantageous hierarchical conductive configuration of lightweight, flexible GGFF makes it an ultrasensitive pressure sensor for human motion and physiological monitoring, such as pulse and vocal signals. Graphene ; Materials science ; Fiber ; Nanotechnology ; Pressure sensor ; Composite material ; Physics Graphene research and applications ; Advanced Sensor and Energy Harvesting Materials ; Carbon Nanotubes in Composites
Authors: Julian Sobieski | Adam Gorczyński | Arman Moini Jazani | Görkem Yılmaz | Krzysztof Matyjaszewski
Source: Angewandte Chemie International Edition (review, 2024-11-29)
Field: Chemistry — Organic Chemistry

Better Together: Photoredox/Copper Dual Catalysis in Atom Transfer Radical Polymerization Photomediated Atom Transfer Radical Polymerization (photoATRP) is an activator regeneration method, which allows for the controlled synthesis of well-defined polymers via light irradiation. Traditional photoATRP is often limited by the need for high-energy ultraviolet or violet light. These could negatively affect the control and selectivity of the polymerization, promote side reactions, and may not be applicable to biologically relevant systems. This drawback can be circumvented by an introduction of the catalytic amount of photocatalysts, which absorb visible and/or NIR light and, therefore, controlled, regenerative ATRP can be performed with the dual-catalytic cycle. Herein, a critical summary of recent developments in the field of dual-catalysis concerning Cu-catalyzed ATRP is provided. Contributions of involved species are examined mechanistically, followed by challenges and future directions towards the next generation of advanced functional macromolecular materials. Atom-transfer radical-polymerization ; Photochemistry ; Catalysis ; Polymerization ; Chemistry ; Photoredox catalysis ; Combinatorial chemistry ; Polymer ; Nanotechnology ; Materials science ; Photocatalysis ; Organic chemistry Advanced Polymer Synthesis and Characterization ; Photopolymerization techniques and applications ; Luminescence and Fluorescent Materials
Authors: Nisha Yadav | Deeksha Mudgal | Amarnath Mishra | Sacheendra Shukla | Tabarak Malik | Vivek Mishra
Source: PLoS ONE (article, 2024-01-04)
Field: Materials Science — Materials Chemistry

Harnessing fluorescent carbon quantum dots from natural resource for advancing sweat latent fingerprint recognition with machine learning algorithms for enhanced human identification Nowadays, it is fascinating to engineer waste biomass into functional valuable nanomaterials. We investigate the production of hetero-atom doped carbon quantum dots (N-S@MCDs) to address the adaptability constraint in green precursors concerning the contents of the green precursors i.e., Tagetes erecta (marigold extract). The successful formation of N-S@MCDs as described has been validated by distinct analytical characterizations. As synthesized N-S@MCDs successfully incorporated on corn-starch powder, providing a nano-carbogenic fingerprint powder composition (N-S@MCDs/corn-starch phosphors). N-S@MCDs imparts astounding color-tunability which enables highly fluorescent fingerprint pattern developed on different non-porous surfaces along with immediate visual enhancement under UV-light, revealing a bright sharp fingerprint, along with long-time preservation of developed fingerprints. The creation and comparison of latent fingerprints (LFPs) are two key research in the recognition and detection of LFPs, respectively. In this work, developed fingerprints are regulated with an artificial intelligence program. The optimum sample has a very high degree of similarity with the standard control, as shown by the program's good matching score (86.94%) for the optimal sample. Hence, our results far outperform the benchmark attained using the conventional method, making the N-S@MCDs/corn-starch phosphors and the digital processing program suitable for use in real-world scenarios. Fingerprint (computing) ; Computer science ; Artificial intelligence ; Benchmark (surveying) ; Materials science ; Fluorescence ; Kernel (algebra) ; Biological system ; Algorithm ; Physics ; Mathematics ; Biology ; Optics Carbon and Quantum Dots Applications ; Forensic Fingerprint Detection Methods ; Biometric Identification and Security
Authors: Manish Kumar Sah | Biraj Shah Thakuri | J. Pant | Ramesh L. Gardas | Ajaya Bhattarai
Source: Sustainable Chemistry (article, 2024-03-25)
Field: Materials Science — Materials Chemistry

The Multifaceted Perspective on the Role of Green Synthesis of Nanoparticles in Promoting a Sustainable Green Economy The current economic development paradigm, which is based on steadily rising resource consumption and pollution emissions, is no longer viable in a world with limited resources and ecological capacity. The “green economy” idea has presented this context with a chance to alter how society handles the interplay between the environmental and economic spheres. The related concept of “green nanotechnology” aims to use nano-innovations within the fields of materials science and engineering to generate products and processes that are economically and ecologically sustainable, enabling society to establish and preserve a green economy. Many different economic sectors are anticipated to be impacted by these applications, including those related to corrosion inhibitor nanofertilizers, nanoremediation, biodegradation, heavy metal detection, biofuel, insecticides and pesticides, and catalytic CO2 reduction. These innovations might make it possible to use non-traditional water sources safely and to create construction materials that are enabled by nanotechnology, improving living and ecological conditions. Therefore, our aim is to highlight how nanotechnology is being used in the green economy and to present promises for nano-applications in this domain. In the end, it emphasizes how critical it is to attain a truly sustainable advancement in nanotechnology. Perspective (graphical) ; Green economy ; Sustainable development ; Nanotechnology ; Business ; Economic system ; Environmental ethics ; Political science ; Economics ; Materials science ; Computer science ; Philosophy ; Artificial intelligence Nanoparticles: synthesis and applications ; Chemistry and Chemical Engineering ; Nanomaterials for catalytic reactions
Authors: Yuchen Guo | Yifei Zhang | Jianfei Ma | Rui Liao | Feng Wang
Source: Nature Communications (article, 2024-10-28)
Field: Materials Science — Materials Chemistry

Wide-range tunable circularly polarized luminescence in triphenylamine supramolecular polymers via charge-transfer complexation Circularly polarized luminescence materials with broad color tunability are highly valuable for applications in 3D display and photonic technologies. Here we show that incorporating intermolecular charge-transfer complexation into chiral supramolecular polymers is an efficient strategy to achieve this objective. Adjusting the charge-transfer strength between triphenylamine donors and naphthalenemonoimide acceptors enables tunable circularly polarized luminescence signals across the visible light spectrum. This includes blue-colored emission for the supramolecular donor polymers, as well as green, yellow, orange and red-colored emission for supramolecular donor-acceptor polymers. The donor-acceptor packing modes are further influenced by the presence or absence of acetylene linkages on the triphenylamine donors, resulting in ground- or excited-state charge transfer with varying luminescent lifetimes. Additionally, white-light circularly polarized luminescence is achieved by encapsulating blue- and orange-emitting species into surfactant-based micelles in a compartmentalized manner. Overall, manipulating charge-transfer complexation in supramolecular polymers provides an effective approach to wide-range tunable circularly polarized luminescence materials. Triphenylamine ; Luminescence ; Supramolecular chemistry ; Charge (physics) ; Materials science ; Range (aeronautics) ; Photochemistry ; Polymer ; Optoelectronics ; Nanotechnology ; Chemistry ; Crystallography ; Physics ; Crystal structure Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; Supramolecular Self-Assembly in Materials
Authors: N. Sánchez-Ávila | Alessandro Cardarelli | Miguel Carmona‐Cabello | M.P. Dorado | S. Pinzi | Marco Barbanera
Source: Renewable Energy (article, 2024-06-26)
Field: Materials Science — Materials Chemistry

Kinetic and thermodynamic behavior of co-pyrolysis of olive pomace and thermoplastic waste via thermogravimetric analysis This work represents the first attempt to analyze kinetics, thermodynamics and reaction mechanism of olive pomace (OP) and waste plastic materials (PM) co-pyrolysis. Among PM, polypropylene (PP), polystyrene (PS), high density polypropylene (HDPE), polyvinyl chloride (PVC) and poly (ethylene terephthalate) glycol (PETG) were selected. Non-isothermal TG experiments were carried out under inert conditions at four heating rates, namely 5, 10, 20 and 40 °C/min. The kinetic triplet for raw materials and their blends was determined using Starink, Kissinger-Akahira-Sunose and Ozawa-Flynn-Wall iso-conversional models. Pyrolysis mechanism reactions were explained by diverse models, depending on thermal degradation progress. Results shown that co-pyrolysis followed a complex multi-step reaction mechanism. A synergistic effect was detected during co-pyrolysis of OP/PM mixtures. The addition of 50 % (w/w) OP biomass to PM waste decreased the energy of activation (Ea) from 50 to 25 % for all blends, except for PVC/OP. Thermodynamic analysis reveals that adding OP generally reduces the energy barrier (ΔH), except for PS-OP, and improves energy efficiency (ΔG) by facilitating radical formation and molecular chain cleavage. As a conclusion, this study may open up new avenues for waste valorization and resource recovery. Thus, it may contribute to the transition towards a circular and sustainable economy, through zero waste goal. Thermogravimetric analysis ; Pomace ; Pyrolysis ; Thermoplastic ; Waste management ; Kinetic energy ; Chemistry ; Chemical engineering ; Thermoplastic polymer ; Materials science ; Pulp and paper industry ; Organic chemistry ; Polymer ; Food science ; Engineering Thermal and Kinetic Analysis ; Thermochemical Biomass Conversion Processes ; Flame retardant materials and properties
Authors: Alia Mushtaq | Rabbia Asif | Waqar Ahmed Humayun | Muhammad Moazzam Naseer
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Novel isatin–triazole based thiosemicarbazones as potential anticancer agents: synthesis, DFT and molecular docking studies Thiosemicarbazones of isatin have been found to exhibit versatile bioactivities. In this study, two distinct types of isatin-triazole hybrids 3a and 3b were accessed <i>via</i> copper-catalyzed azide-alkyne cycloaddition reaction (CuAAC), together with their mono and bis-thiosemicarbazone derivatives 4a-h and 5a-h. In addition to the characterization by physical, spectral and analytical data, a DFT study was carried out to obtain the optimized geometries of all thiosemicarbazones. The global reactivity values showed that among the synthesized derivatives, 4c, 4g and 5c having nitro substituents are the most soft compounds, with compound 5c having the highest electronegativity and electrophilicity index values among the synthesized series, thus possessing strong binding ability with biomolecules. Molecular docking studies were performed to explore the inhibitory ability of the selected compounds against the active sites of the anticancer protein of phosphoinositide 3-kinase (PI3K). Among the synthesized derivatives, 4-nitro substituted bisthiosemicarbazone 5c showed the highest binding energy of -10.3 kcal mol<sup>-1</sup>. These findings demonstrated that compound 5c could be used as a favored anticancer scaffold <i>via</i> the mechanism of inhibition against the PI3K signaling pathways. Isatin ; Chemistry ; Docking (animal) ; Combinatorial chemistry ; Triazole ; Stereochemistry ; Organic chemistry Synthesis and biological activity ; Metal complexes synthesis and properties ; Computational Drug Discovery Methods
Authors: Shikha Thakur | Devendra Kumar | Shivani Jaiswal | Kapil Kumar Goel | Pramod Rawat | Vivek Srivastava | Sonia Dhiman | Hemant R. Jadhav | Ashish Ranjan Dwivedi
Source: RSC Medicinal Chemistry (review, 2024-10-31)
Field: Chemistry — Organic Chemistry

Medicinal chemistry-based perspectives on thiophene and its derivatives: exploring structural insights to discover plausible druggable leads Thiophene is a privileged pharmacophore in medicinal chemistry owing to its diversified biological attributes. The thiophene moiety has been ranked 4th in the US FDA drug approval of small drug molecules, with around 7 drug approvals over the last decade. The present review covers USFDA-approved drugs possessing a thiophene ring system. Our analysis reveals that 26 drugs possessing thiophene nuclei have been approved under different pharmacological classes. The review further covers reported thiophene and its substituted analogues with diverse biological activities, including anti-diabetic, anticancer, anti-inflammatory, anticonvulsant, and antioxidant activity. Besides, a section is dedicated to appreciating the implications of structural bioinformatics in drug discovery. Additionally, the manuscript delves into structure-activity relationship studies to explore the chemical groups responsible for eliciting potential therapeutic activities. The review may provide invaluable insights for researchers working with thiophene nuclei in developing novel analogues with greater efficacy and fewer side effects. Druggability ; Perspective (graphical) ; Thiophene ; Chemistry ; Computational biology ; Nanotechnology ; Data science ; Computer science ; Biology ; Biochemistry ; Materials science ; Organic chemistry ; Artificial intelligence Organic Chemistry Cycloaddition Reactions ; Chemical Reaction Mechanisms ; Click Chemistry and Applications