jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jinjin Ma | Qianglong Chen | Hui He | Hao Jiang | Jie Hu | Yisi Liu | Liwei Yao | Haijiao Mao | Jiaying Li | Bin Li | Fengxuan Han
Source: MedComm – Biomaterials and Applications (article, 2024-09-01)
Field: Materials Science — Materials Chemistry

Carbon dots‐based materials and their applications in regenerative medicine Abstract Carbon dots (CDs)‐based zero‐dimensional nanomaterials with dimensions ranging from 1 to 10 nm have shown tremendous potential in the application of regenerative medicine, because of their unique physicochemical properties and favorable attributes like good biocompatibility, unique biological functions, low cost and high stability. These newly synthesized CDs‐based nanomaterials could replace traditional semiconductor quantum dots, which have obvious toxicity drawbacks and higher costs. CDs not only show sustained fluorescent quality and biocompatibility, but also serve as superior carriers for drug delivery, as well as for bioimaging‐guided detection of cells, drugs, and growth factors. So, they have been shown to play a role in various fields such as chemical and biological sensing, bioimaging, drug delivery, and photocatalysis. Thus, they are considered potential candidates for regenerative medicine applications. In this review, we provide a comprehensive summary of the classification of CDs, focusing on their formation mechanisms, micro‐/nanostructures, and distinctive properties. We describe their properties and synthesis methods in detail. Furthermore, we systematically highlight recent remarkable advances in the applications of CDs in regenerative medicine, such as bone and cartilage repair, wound healing, nerve regeneration, and myocardial regeneration, are systematically highlighted. Finally, we discuss the key challenges that lie ahead, outline future research directions, and explore the prospects of CDs‐based materials in regenerative medicine. Regenerative medicine ; Nanotechnology ; Carbon fibers ; Materials science ; Biology ; Stem cell ; Cell biology ; Composite material ; Composite number Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications ; Nanocluster Synthesis and Applications
Authors: Yin Liu | Shuaihao Chen | Liang Shen | Qiuyu Zhang
Source: Applied Organometallic Chemistry (article, 2024-11-17)
Field: Materials Science — Materials Chemistry

Efficient Removal of Antibiotics From Water via a Novel Magnetic Hypercrosslinked Polymer ABSTRACT The removal of antibiotic residues from environmental media is a significant challenge in the field of chemistry. In this work, we presented a simple and efficient method for eliminating tetracycline hydrochloride (TC) and chloramphenicol (CAP) from water. Initially, 1,4‐dichlorobenzene and ferrocene were employed as starting materials for the synthesis of hypercrosslinked polymers (HFDs) via Friedel–Crafts alkylation facilitated by a cross‐linking agent. Subsequent to this, an efficient magnetic adsorbent material (MHFD) was developed by the in situ oxidation of the iron source incorporated within the polymer matrix of HFDs. The resulting MHFDs demonstrated an impressive maximum Brunauer–Emmett–Teller (BET)–specific surface area of 1190 m 2 /g and exhibited a peak saturation magnetization of 11.8 emu/g. This work investigated the effects of four factors on the adsorption performance of MHFD‐10, including contact time, solution pH, dosage of MHFD‐10, and initial antibiotic concentration. The results revealed a remarkable conformity of the adsorption kinetics with the pseudo‐second‐order model and the adsorption isotherms with the Langmuir model. Thermodynamic analysis revealed that the adsorption process is spontaneous and exothermic. Specifically, at a temperature of 20°C, MHFD‐10 achieved maximum adsorption capacities of 193.95 mg/g for CAP and 268.60 mg/g for TC. Furthermore, these materials exhibited exceptional reusability, maintaining high adsorption capacities even after undergoing five consecutive reuse cycles. Chemistry ; Polymer ; Antibiotics ; Water treatment ; Chemical engineering ; Organic chemistry ; Biochemistry ; Waste management Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Characterization
Authors: Tsung-Wei Liu | Quan Nguyen | Adji Bousso Dieng | Diego A. Gómez‐Gualdrón
Source: ChemRxiv (preprint, 2024-04-16)
Field: Chemistry — Inorganic Chemistry

Diversity-driven, efficient exploration of a MOF design space to optimize MOF properties: application to NH3 adsorption Metal-organic frameworks (MOFs) promise to engender technology-enabling properties for numerous applications. However, one significant challenge in MOF development is their overwhelmingly large design space, which is intractable to fully explore even computationally. To find diverse optimal MOF designs without exploring the full design space, we develop Vendi Bayesian optimization (VBO), a new algorithm that combines traditional Bayesian optimization with the Vendi Score, a recently introduced interpretable diversity measure. Both Bayesian optimization and the Vendi Score require a kernel similarity function, we therefore also introduce a novel similarity function in the space of MOFs that accounts for both chemical and structural features. This new similarity metric enables VBO to find optimal MOFs with properties that may depend on both chemistry and structure. We statistically assessed VBO by its ability to optimize three NH3-adsorption dependent performance metrics that depend, to different degrees, on MOF chemistry and structure. With ten simulated campaigns done for each metric, VBO consistently outperformed random search to find high-performing designs within a 1,000-MOF subset for i) NH3 storage, ii) NH3 removal from membrane plasma reactors, and iii) NH3 capture from air. Then, with one campaign dedicated to finding optimal MOFs for NH3 storage in a “hybrid” ~10,000-MOF database, we identify twelve extant and eight hypothesized MOF designs with potentially record-breaking working capacity ∆NNH3 between 300 K and 400 K at 1 bar. Specifically, the best MOF designs are predicted to i) achieve ∆NNH3 values between 23.6 and 29.3 mmol/gm, potentially surpassing those that MOFs previously experimentally tested for NH3 adsorption would have at the proposed operation conditions, ii) be thermally stable at the operation conditions and iii) require only ca. 10% of the energy content in NH3 to release the stored molecule from the MOF. Finally, the analysis of the generated simulation data during the search indicates that a pore size of around 10 Å, a heat of adsorption around 33 kJ/mol, and the presence of Ca could be part of MOF design rules that could help optimize NH3 working capacity at the proposed operation conditions Bayesian optimization ; Metric (unit) ; Similarity (geometry) ; Function (biology) ; Extant taxon ; Computer science ; Bayesian probability ; Space (punctuation) ; Kernel (algebra) ; Chemical space ; Metal-organic framework ; Adsorption ; Mathematics ; Chemistry ; Artificial intelligence ; Engineering ; Biology Metal-Organic Frameworks: Synthesis and Applications ; MXene and MAX Phase Materials ; Magnesium Oxide Properties and Applications
Authors: R J Anandhi | Bharadwaj V.Y | Nijhawan Ginni | Shivani Singh | Kakoli Rao A | Ahmed Salam Abood
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

RETRACTED: Enhancing Wear and Surface Hardness: Revolutionizing SS-304 with Microwave-Assisted Cladding of Ni-SiO2 Composite Coatings Following the publication of the Retraction notice , this article was formally retracted on 3 April 2026. Cladding (metalworking) ; Materials science ; Composite number ; Hardness ; Indentation hardness ; Metallurgy ; Microwave ; Composite material ; Microstructure ; Engineering Microwave-Assisted Synthesis and Applications ; Material Properties and Applications ; Metallurgical and Alloy Processes
Authors: Pan Wang | Yuanzhe Liu | Wen Ao
Source: Molecular & cellular biomechanics (article, 2024-09-24)
Field: Materials Science — Polymers and Plastics

Application of scalable sensor-assisted multi-scale computational methods in the simulation of micro mechanical behavior of composite materials Micro mechanics involves the examination of the mechanical behavior of heterogeneous materials, taking into account inhomogeneities such as voids, fractures, and inclusions, and building on mathematical models developed. Composites bring engineering design barriers despite their strengths. Composite manufacturing and processing need specialized equipment, strategies, and labor, ensuring they are challenging and expensive. Mechanical behavior deals with how a composite material performs if faced with mechanical effects and action. Scalable sensor-assisted multi-scale computational Methods (SS-MSCM) are used to investigate topics ranging from the molecular basis of soot production in combustion to how molecule-level flaws influence macroscopic mechanical qualities. Carbon fiber reinforced polymers (CFRP) are generated by mixing graphene fiber with a resin, like vinyl ester and epoxy, to render a composite material with superior performance to the component ingredients. Hence, SS-MSCM-CFRP has Improved mechanical qualities achieved by incorporating nano-reinforcements, including carbon nanofibers and graphene nanoplates, into the CFRP matrix: enhanced flexural and compressive strengths, energy absorption upon impact, toughness to fracture, and interlaminar bonding. Composite materials feature excellent mechanical qualities like high strength and stiffness, fatigue resistance, and durability. It is possible to insert scalable sensors throughout the manufacturing process, which enables real-time monitoring of structural health, strain, and other factors. Scalable sensor-assisted multi-scale computational methods offer enhanced accuracy, real-time monitoring, and cost-effectiveness by integrating sensor data with computational models, improving predictions and failure mechanism insights. However, they face limitations like sensor dependency, computational complexity, data integration challenges, and high implementation costs, leading to potential discrepancies between simulation and experimental results. Important qualities include corrosion resistance, thermal conductivity, and electrical conductivity. As the composite materials develop to satisfy the established mechanical stress and temperature conditions, they offer high durability and strength. Composite number ; Scalability ; Materials science ; Scale (ratio) ; Computer science ; Composite material ; Physics Textile materials and evaluations
Authors: Sergey А. Smirnov | Ruslan M. Mensharapov | Dmitry D. Spasov | Nataliya A. Ivanova | S. V. Grigoriev
Source: Catalysts (article, 2024-01-27)
Field: Materials Science — Materials Chemistry

Adsorption and Recombination of H+ and H3O+ on Graphene-Supported Pt1, Pt13, and Pt14 Nanoclusters: A First Principles Study Platinum electrocatalysts on graphene-like supports have recently attracted research interest as components of electrochemical devices based on hydrogen oxidation reactions in acid media due to their improved electrochemical properties, high stability, and conductivity. Within the current work, hydrogen adsorption and the recombination effects of a proton and hydroxonium on a graphene-based electrocatalyst were investigated using density functional theory. The interaction between ions and the platinum surface was simulated for various configurations, including different initial ion distances and angles relative to the surface of the graphene sheet as well as different adsorptions on various Pt atoms (vertices or faces for Pt13 and Pt14 nanoclusters). Then, the geometry optimization was performed. Changes in the density of states during the reactions were studied to analyze the occurrences and alterations of the interactions. A comparative analysis of the obtained adsorption energies of H+ and H3O+ with experimental data was conducted. The energy was calculated to be less in absolute value, and intermediates were more stable in adsorption models with the H–Pt–Gr angle of 90° than in models with the angle of 180°. Strong chemical bonding for models with H–Pt distances less than 2 Å was observed from the DOS. Graphene ; Nanoclusters ; Adsorption ; Materials science ; Platinum ; Electrochemistry ; Ion ; Density functional theory ; Electrocatalyst ; Chemical physics ; Physical chemistry ; Nanotechnology ; Computational chemistry ; Chemistry ; Electrode ; Catalysis ; Organic chemistry Hydrogen Storage and Materials ; Electrocatalysts for Energy Conversion ; Ammonia Synthesis and Nitrogen Reduction
Authors: Ayşe BAYRAK | Sevde Demir | Hakan Erer | İlkay Hilal Gübbük | Mustafa Ersöz
Source: The Eurasia Proceedings of Science Technology Engineering and Mathematics (article, 2024-12-15)
Field: Chemistry — Analytical Chemistry

Degradation of Emamectin Benzoate by Chemical Catalytic Reaction of Graphitic Carbon Nitride Based Nanoparticle In recent years, metal–organic frameworks (MOFs), a new class of porous crystalline materials, have attracted great attention as a promising candidate for environmental remediation and catalytic applications. In this study, g-C3N4@ZIF-8 containing graphitic carbon nitride (g-C3N4) was synthesized to be used as a catalyst for the catalytic degradation of Emamectin benzoate pesticide with NaBH4. The synthesized gC3N4@ZIF-8 were characterized by Fourier Transform Infrared Spectroscopy, X-ray Diffraction, Scanning Electron Microscopy, Electron Dispersive X-ray and point of zero charge pH analysis. The degradation experiments of the synthetic pesticide were carried out in the presence of sodium borohydride (NaBH4) used as reducing agent and the degradation times of the pesticide were monitored in UV-Vis Spectrophotometer (UVVis). The catalytic activity of the prepared composite has been tested in aqueous medium at room temperature across a broad spectrum. Degradation experiments were conducted at room temperature in the presence of NaBH4, and the impact of various parameters such as pH, catalyst quantity, emamectin benzoate concentration, and NaBH4 amount has been thoroughly investigated in detail. g-C3N4@ZIF-8 nanocomposite showed superior NaBH4-induced chemical catalytic activity in degrading the toxic pollutant emamectin benzoate pesticide in a very short time. Kinetic parameters (k) for the degradation reactions were calculated and upon exposure to gC3N4@ZIF-8 nanoparticles, effective degradation of emamectin benzoate occurred in approximately 60 min. In the reduction reaction of emamectin benzoate pesticide with g-C3N4@ZIF-8, 70% degradation occurred within 60 min. This study provides insight into understanding nanoscale metal-organic frameworks (MOFs) in the removal of pesticides from wastewater. Degradation (telecommunications) ; Nanoparticle ; Catalysis ; Emamectin benzoate ; Graphitic carbon nitride ; Chemical engineering ; Materials science ; Carbon fibers ; Chemistry ; Nanotechnology ; Organic chemistry ; Pesticide ; Composite material ; Computer science Analytical chemistry methods development ; Advanced Nanomaterials in Catalysis ; Advanced Photocatalysis Techniques
Authors: Fajar Inggit Pambudi | Sutarno Sutarno | Adhi Dwi Hatmanto | Mita Patmawati | Tika Dwi Utari
Source: BULLETIN OF CHEMICAL REACTION ENGINEERING AND CATALYSIS (article, 2024-03-28)
Field: Chemistry — Inorganic Chemistry

Investigating the Structure of Defects in Heterometallic Zeolitic Imidazolate Frameworks ZIF-8(Zn/Cd) and Its Interaction with CO2 Using First-Principle Calculations Inducing defect in metal-organic frameworks (MOFs) is one of the strategies to modify the structure and properties of this functional material. Defect may occur in a pristine MOF due to missing organic linkers, metal centres and/or other structural behaviours. In this study, the structure of defects in multicomponent MOFs especially heterometallic MOFs of zeolitic imidazolate framework (ZIF-8(Zn/Cd)) was examined to unveil the possible preference defect formation due to missing 2-methylimidazolate (MeIm) and metal centres of Cd2+ and Zn2+. Assuming defect formation due to the reaction between ZIF-8(Zn/Cd) and water, MeIm linker removal is energetically lower than removing metal centres of either Cd2+ or Zn2+. But, the MeIm linker is easier to be removed when it is connected to Cd2+ (Cd-MeIm-Cd) than when it is connected to Zn2+ (Zn-MeIm-Zn). Defect in ZIF-8(Zn/Cd) affects the band gap energy to give slightly lower value than it in pristine ZIF-8(Zn/Cd). Non-covalent interaction (NCI) and interaction region indicator (IRI) analyses were also performed to indicate possible intermolecular forces such as van der Waals and attractive forces present in non-defective and defective ZIF-8(Zn/Cd). The presence of defects in mixed-metal ZIF-8(Zn/Cd) was also tested for its potential use on CO2 adsorption. The interaction energy of CO2 inside defective ZIF-8(Zn/Cd) indicates an exothermic behaviour where CO2 molecule has a preference to be adsorbed inside the framework. This is especially when the capping agents at the defective ZIF-8(Zn/Cd) sites are removed to give open metal sites. This study provides insight how defects in multicomponent MOFs might presence affecting the structural and properties changes. Copyright © 2024 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0). Zeolitic imidazolate framework ; Metal-organic framework ; Chemistry ; Adsorption ; Linker ; Imidazolate ; van der Waals force ; Metal ; Crystallography ; Molecule ; Exothermic reaction ; Intermolecular force ; Computational chemistry ; Inorganic chemistry ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Crystallography and molecular interactions ; X-ray Diffraction in Crystallography
Authors: Filippo Campana | Alessandro Maselli | Chiara Falcini | Anna Selvi | Oriana Piermatti | Luigi Vaccaro
Source: Sustainable Chemistry and Pharmacy (article, 2024-06-10)
Field: Chemistry — Organic Chemistry

Waste minimized one-pot synthesis of azido- or triazole-pyrazolines using polarclean as reaction medium sponsorship: European Union - NextGenerationEU under the Italian Ministry of University and Research (MUR) National Innovation Ecosystem grant ECS00000041 - VITALITY.Universita degli Studi di Perugia, "Fondo Ricerca di Ateneo, edizione 2022". (European Union - NextGenerationEU under the Italian Ministry of University and Research (MUR) National Innovation Ecosystem grant|ECS00000041, Universita degli Studi di Perugia, "Fondo Ricerca di Ateneo, edizione 2022") Combinatorial chemistry ; Triazole ; Chemistry ; 1,2,3-Triazole ; 1,2,4-Triazole ; Organic chemistry Click Chemistry and Applications ; Chemistry and Chemical Engineering ; Multicomponent Synthesis of Heterocycles
Authors: Muktai Aote | A. V. Deshpande
Source: arXiv (Cornell University) (preprint, 2024-01-04)
Field: Materials Science — Ceramics and Composites

Effect of Ca doping on Li ion conductivity of Ge and Ta doped garnet LLZO The series Li6.55+xGe0.05La3-xCaxZr1.75Ta0.25O12 ( x= 0, 0.05, 0.10, 0.15, 0.20 ) was prepared by conventional solid state reaction method with the sintering temperature of 10500C for 7.30 hr by substituting Ca at the La site to increase the Li ion conductivity. The synergistic effects of Ca incorporation on Li6.55Ge0.05La3Zr1.75Ta0.25O12 were studied using various structural and electrochemical analyses. X-ray diffraction, scanning electron microscopy, and Impedance analysis were used to determine the crystal structure, morphology, and AC conductivity of the prepared ceramic samples, respectively. The highest conductivity of 9.95 x 10-4 S/cm was obtained for a 0.05 Ca ceramic sample with minimum activation energy of 0.23 eV. The DC polarization measurements confirmed the dominance of ionic conduction in 0.05 Ca ceramic. The results obtained make the 0.05 Ca ceramic sample a promising candidate as solid electrolytes for all solid state Li-ion batteries (ASSLIBs). Scanning electron microscope ; Materials science ; Conductivity ; Analytical Chemistry (journal) ; Ceramic ; Ionic conductivity ; Doping ; Ion ; Sintering ; Fast ion conductor ; Electrolyte ; Mineralogy ; Chemistry ; Electrode ; Composite material ; Physical chemistry ; Optoelectronics ; Chromatography Glass properties and applications ; Advanced Battery Materials and Technologies ; Solid-state spectroscopy and crystallography
Authors: J. R. Barra | Shayan Shahbazi | Anthony Birri | Rajni Chahal | Ibrahim Isah | Muhammad Anwar | Tyler Starkus | Prasanna Balaprakash | Stephen Lam
Source: arXiv (Cornell University) (preprint, 2024-10-19)
Field: Materials Science — Materials Chemistry

Generalizable Prediction Model of Molten Salt Mixture Density with Chemistry-Informed Transfer Learning Optimally designing molten salt applications requires knowledge of their thermophysical properties, but existing databases are incomplete, and experiments are challenging. Ideal mixing and Redlich-Kister models are computationally cheap but lack either accuracy or generality. To address this, a transfer learning approach using deep neural networks (DNNs) is proposed, combining Redlich-Kister models, experimental data, and ab initio properties. The approach predicts molten salt density with high accuracy ($r^{2}$ &gt; 0.99, MAPE &lt; 1%), outperforming the alternatives. Molten salt ; Transfer of learning ; Salt (chemistry) ; Chemistry ; Computer science ; Artificial intelligence ; Inorganic chemistry ; Physical chemistry Crystallization and Solubility Studies ; Metallurgical Processes and Thermodynamics ; Metal Extraction and Bioleaching
Authors: Massimo Bocus | Sander Vandenhaute | Véronique Van Speybroeck
Source: Angewandte Chemie (article, 2024-10-31)
Field: Materials Science — Materials Chemistry

The Operando Nature of Isobutene Adsorbed in Zeolite H−SSZ−13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy Abstract Unraveling the nature of adsorbed olefins in zeolites is crucial to understand numerous zeolite‐catalyzed processes. A well‐grounded theoretical description critically depends on both an accurate determination of the potential energy surface (PES) and a reliable account of entropic effects at operating conditions. Herein, we propose a transfer learning approach to perform random phase approximation (RPA) quality enhanced sampling molecular dynamics simulations, thereby approaching chemical accuracy on both the determination and exploration of the PES. The proposed methodology is used to investigate isobutene adsorption in H−SSZ−13 as prototypical system to estimate the relative stability of physisorbed olefins, carbenium ions and surface alkoxide species (SAS) in Brønsted‐acidic zeolites. We show that the tert ‐butyl carbenium ion formation is highly endothermic and no entropic stabilization is observed compared to the physisorbed complex within H−SSZ−13. Hence, its predicted concentration and lifetime are negligible, making a direct experimental observation unlikely. Yet, it remains a shallow minimum on the free energy surface over the whole considered temperature range (273–873 K), being therefore a short‐lived reaction intermediate rather than a transition state species. Chemistry ; Adsorption ; Zeolite ; Potential energy surface ; Endothermic process ; Chemical physics ; Ion ; Computational chemistry ; Catalysis ; Physical chemistry ; Molecule ; Organic chemistry Machine Learning in Materials Science ; Zeolite Catalysis and Synthesis ; Catalysis and Oxidation Reactions