jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ricardo J. C. Fernandes | Beatriz D. Cardoso | Ana Rita O. Rodrigues | Ana L. Pires | André M. Pereira | João P. Araújo | Luciana Pereira | Paulo J. G. Coutinho
Source: Materials (article, 2024-06-27)
Field: Materials Science — Materials Chemistry

Zinc/Magnesium Ferrite Nanoparticles Functionalized with Silver for Optimized Photocatalytic Removal of Malachite Green Water pollution is a major environmental challenge. Due to the inefficiency of conventional wastewater treatment plants in degrading many organic complex compounds, these recalcitrant pollutants end up in rivers, lakes, oceans and other bodies of water, affecting the environment and human health. Semiconductor photocatalysis is considered an efficient complement to conventional methods, and the use of various nanomaterials for this purpose has been widely explored, with a particular focus on improving their activity under visible light. This work focuses on developing magnetic and photoactive zinc/magnesium mixed ferrites (Zn<sub>0.5</sub>Mg<sub>0.5</sub>Fe<sub>2</sub>O<sub>4</sub>) by sol-gel and solvothermal synthesis methods, which are two of the most important and efficient methods used for the synthesis of ferrite nanoparticles. The nanoparticles (NPs) synthesized by the sol-gel method exhibited an average size of 14.7 nm, while those synthesized by the solvothermal method had an average size of 17.4 nm. Both types possessed a predominantly cubic structure and demonstrated superparamagnetic behavior, reaching a magnetization saturation value of 60.2 emu g<sup>-1</sup>. Due to the high recombination rate of electrons/holes, which is an intrinsic feature of ferrites, surface functionalization with silver was carried out to enhance charge separation. The results demonstrated a strong influence of adsorption and of the deposition of silver. Several optimization steps were performed during synthesis, allowing us to create efficient catalysts, as proved by the almost full removal of the dye malachite green attaining 95.0% (at a rate constant of 0.091 min<sup>-1</sup>) and 87.6% (at a rate constant of 0.017 min<sup>-1</sup>) using NPs obtained by the sol-gel and solvothermal methods, respectively. Adsorption in the dark accounted for 89.2% of the dye removal for nanoparticles prepared by sol-gel and 82.8% for the ones obtained by the solvothermal method. These results make mixed zinc/magnesium ferrites highly promising for potential industrial application in effluent photoremediation using visible light. Photocatalysis ; Materials science ; Malachite green ; Zinc ferrite ; Nanomaterials ; Superparamagnetism ; Nanoparticle ; Chemical engineering ; Adsorption ; Nanocomposite ; Ferrite (magnet) ; Nanotechnology ; Catalysis ; Composite material ; Magnetization ; Chemistry ; Organic chemistry Magnetic Properties and Synthesis of Ferrites ; Copper-based nanomaterials and applications ; Nanomaterials for catalytic reactions
Authors: Kostas Parkatzidis | Hyun Suk Wang | Athina Anastasaki
Source: Angewandte Chemie (article, 2024-03-11)
Field: Chemistry — Organic Chemistry

Photocatalytic Upcycling and Depolymerization of Vinyl Polymers Abstract Photocatalytic upcycling and depolymerization of vinyl polymers have emerged as promising strategies to combat plastic pollution and promote a circular economy. This mini review critically summarizes current developments in the upcycling and degradation of vinyl polymers including polystyrene and poly(meth)acrylates. Of these material classes, polymethacrylates possess the unique possibility to undergo a photocatalytic depolymerization back to monomer under thermodynamically favourable conditions, thus presenting significant advantages over traditional thermal strategies. Our perspective on current formidable challenges and potential future directions are also discussed. Depolymerization ; Vinyl polymer ; Photocatalysis ; Polymer ; Chemistry ; Polymer chemistry ; Materials science ; Polymer science ; Photochemistry ; Organic chemistry ; Polymerization ; Catalysis Advanced Polymer Synthesis and Characterization ; Photopolymerization techniques and applications ; Polymer composites and self-healing
Authors: Sriram Devata | Bhuvanesh Sridharan | Sarvesh Mehta | Yashaswi Pathak | Siddhartha Laghuvarapu | Girish Varma | U. Deva Priyakumar
Source: Digital Discovery (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

DeepSPInN – deep reinforcement learning for molecular structure prediction from infrared and <sup>13</sup> C NMR spectra DeepSPInI is a deep reinforcement learning method that predicts the molecular structure when given infrared and 13 C nuclear magnetic resonance spectra with an accuracy of 91.5%. Carbon-13 NMR ; Reinforcement learning ; Nuclear magnetic resonance ; Infrared ; Spectral line ; Artificial intelligence ; Materials science ; Computer science ; Physics ; Optics ; Quantum mechanics Spectroscopy and Chemometric Analyses
Authors: Zhenggang Cai | Liwei Liu | Peng Zhou
Source: Information & Functional Materials (article, 2024-12-01)
Field: Materials Science — Materials Chemistry

The development of transfer technologies for advanced 2D circuits integration Abstract In the light of the scaling limitations of conventional CMOS technology, two‐dimensional (2D) materials offer a transformative avenue for advancing Moore's law in the post‐Moore era. The technology for transferring 2D materials serves as a crucial link between their synthesis and device integration. This review provides a comprehensive assessment of advancements in the transfer technologies and integration of 2D materials, which are essential for next‐generation electronics. Firstly, state‐of‐the‐art methodologies for high‐quality, wafer‐scale transfer of 2D materials, including both wet and dry transfer methods are thoroughly reviewed. And the requirements for massive transfer of 2D materials compatible with silicon line while preserving their intrinsic properties are disscussed. Next, we focus on 2D integration techniques, paying special attention to the construction of van der Waals contacts at the 2D material/dielectric interface and 2D material/metal electrode interface. Finally, the potential for layer‐by‐layer or tier‐by‐tier transfer 2D devices for monolithic 3D integration was also discussed. This review concludes by highlighting the significant challenges that remain in leveraging the potential of 2D materials at the circuit and system levels, proposing forward‐looking development in transfer strategies. Electronics ; Nanotechnology ; Interface (matter) ; Computer science ; Wafer ; Integrated circuit ; Engineering physics ; Materials science ; Engineering ; Electrical engineering 2D Materials and Applications ; Graphene research and applications ; MXene and MAX Phase Materials
Authors: Michael Wildy | Wanying Wei | Kai Xu | John Schossig | Xiao Hu | Dong Choon Hyun | Wenshuai Chen | Cheng Zhang | Ping Lü
Source: Langmuir (article, 2024-04-03)
Field: Materials Science — Biomaterials

Heat’s Role in Solution Electrospinning: A Novel Approach to Nanofiber Structure Optimization In this study, we explored an innovative application of heat-assisted solution electrospinning, a technique that significantly advances the control of phase separation in polystyrene (PS) fibers. Our experimental approach involved the use of direct heating and a convection air sheath applied through a coaxial needle, focusing on solvents with varying vapor pressures. This method enabled a detailed investigation into how solvent evaporation rates affect the morphology of the electrospun fibers. SEM and AFM measurements revealed that the application of direct heating and a heated air sheath offered precise control over the fiber morphology, significantly influencing both the surface and internal structure of the fibers. Additionally, we observed notable changes in fiber diameter, indicating that heat-assisted electrospinning can be effectively utilized to tailor fiber dimensions according to specific application requirements. Moreover, our research demonstrated the critical role of solvent properties, particularly vapor pressure, in determining the final characteristics of the electrospun fibers. By comparing fibers produced with different solvents, we gained insights into the complex interplay between solvent dynamics and heat application in fiber formation. The implications of these findings are far-reaching, offering new possibilities for the fabrication of nanofibers with customized properties. Furthermore, this could have profound impacts on various applications, from biomedical to environmental, where specific fiber characteristics are crucial. This study not only contributes to the understanding of phase separation in electrospinning but also opens avenues for further research on the optimization of fiber properties for diverse industrial and scientific applications. Electrospinning ; Nanofiber ; Materials science ; Fiber ; Polystyrene ; Nanotechnology ; Polymer ; Evaporation ; Solvent ; Fabrication ; Chemical engineering ; Composite material ; Chemistry ; Organic chemistry ; Thermodynamics Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Surface Modification and Superhydrophobicity
Authors: Raul Conchello Vendrell | Akshay Ajagekar | Michael T. Bergman | Carol K. Hall | Fengqi You
Source: Science Advances (article, 2024-12-18)
Field: Materials Science — Materials Chemistry

Designing microplastic-binding peptides with a variational quantum circuit–based hybrid quantum-classical approach De novo peptide design exhibits great potential in materials engineering, particularly for the use of plastic-binding peptides to help remediate microplastic pollution. There are no known peptide binders for many plastics-a gap that can be filled with de novo design. Current computational methods for peptide design exhibit limitations in sampling and scaling that could be addressed with quantum computing. Hybrid quantum-classical methods can leverage complementary strengths of near-term quantum algorithms and classical techniques for complex tasks like peptide design. This work introduces a hybrid quantum-classical generative framework for designing plastic-binding peptides combining variational quantum circuits with a variational autoencoder network. We demonstrate the framework's effectiveness in generating peptide candidates, evaluate its efficiency for property-oriented design, and validate the candidates with molecular dynamics simulations. This quantum computing-based approach could accelerate the development of biomolecular tools for environmental and biomedical applications while advancing the study of biomolecular systems through quantum technologies. Quantum ; Computer science ; Leverage (statistics) ; Nanotechnology ; Artificial intelligence ; Materials science ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Advanced biosensing and bioanalysis techniques ; Molecular Junctions and Nanostructures
Authors: Michele Bianchi | Francesca Risplendi | Michele Re Fiorentin | Giancarlo Cicero
Source: npj Computational Materials (article, 2024-03-28)
Field: Materials Science — Materials Chemistry

Addressing the effects of gas adsorption on monolayers beyond charge population analysis: the case of WS2 Abstract The optoelectronic properties of two-dimensional (2D) materials can be significantly influenced by charge transfer resulting from surface molecular adsorption. One noteworthy example is observed in WS 2 monolayers, where the behavior undergoes an anomalous change when exposed to air, primarily due to the adsorption of oxygen molecules. While the acceptor nature of O 2 is widely acknowledged as the underlying cause, the precise electron transfer mechanism remains in need of a comprehensive explanation at the atomistic level. Going beyond conventional charge population analysis, we develop an approach describing the process of molecular adsorption and surface charge transfer that relies on the formalism commonly adopted for charged defects in semiconductors. This method clearly identifies two key factors contributing to electron transfer upon O 2 physisorption: the presence of sulphur vacancies and the intrinsic n -type nature of WS 2 . This approach provides an effective and general scheme to characterize the surface charge transfer in 2D materials exposed to a gas atmosphere. Monolayer ; Adsorption ; Charge (physics) ; Chemical physics ; Population ; Materials science ; Chemistry ; Nanotechnology ; Physics ; Physical chemistry ; Medicine ; Environmental health ; Quantum mechanics 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Xiaoqiang Fan | Бо Лю | Liangliang Xiong | Minhao Zhu
Source: Surface Science and Technology (review, 2024-12-27)
Field: Materials Science — Materials Chemistry

Application of highly oriented two-dimensional materials in anti-corrosion coatings: a review and prospect Abstract Two-dimensional (2D) layered materials, represented by graphene/graphene oxide (GO) and Ti 3 C 2 T x , are rapidly advancing in their application within anti-corrosion coatings. Their remarkable features, such as large specific surface area, adjustable structure and functionality, and diverse arrangement forms, endow them with vast potential as anti-corrosion materials. This paper, anchored in the highly oriented arrangement of 2D materials in coatings, provides an overview of the anti-corrosion potential of composite materials with ordered microstructures. It explores the dispersion and orientation of 2D materials in resin coating matrices under force field induction, electric field induction, and magnetic field induction. Additionally, it offers a detailed introduction to recent advances in the self-aligned arrangement of graphene/graphene oxide and Ti 3 C 2 T x in resin coatings, focusing on their anti-corrosion applications and underlying mechanisms. Finally, the paper summarizes and anticipates the future prospects of directional distribution of 2D materials in the anti-corrosion field, aiming to provide new insights into the interface construction and performance regulation of these materials, and to inspire the development of high-performance anti-corrosion coatings with simple preparation processes and exceptional protective properties. Corrosion ; Materials science ; Nanotechnology ; Metallurgy Thermal properties of materials ; Advanced ceramic materials synthesis ; MXene and MAX Phase Materials
Authors: Martinho Freitas | Luís Pinto da Silva | Pedro M. S. M. Rodrigues | Joaquim C. G. Esteves da Silva
Source: Sustainable Chemistry (article, 2024-04-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Sustainable Technological Applications of Green Carbon Materials Green carbon-based materials (GCM), i.e., carbon materials produced using renewable biomass or recycled waste, ought to be used to make processes sustainable and carbon-neutral. Carbon nanomaterials, like carbon dots and the nanobichar families, and carbon materials, like activated carbon and biochar substances, are sustainable materials with great potential to be used in different technological applications. In this review, the following four applications were selected, and the works published in the last two years (since 2022) were critically reviewed: agriculture, water treatment, energy management, and carbon dioxide reduction and sequestration. GCM improved the performance of the technological applications under revision and played an important role in the sustainability of the processes, contributing to the mitigation of climate change, by reducing emissions and increasing the sequestration of CO2eq. Carbon fibers ; Nanotechnology ; Business ; Materials science ; Composite material ; Composite number Supercapacitor Materials and Fabrication ; Graphene research and applications ; Fiber-reinforced polymer composites
Authors: Jiro Karlo | Syed S. Razi | Mahamkali Sri Phaneeswar | Arunsree Vijay | Surya Pratap Singh
Source: Photochem (article, 2024-09-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metallic Nanoparticles for Surface-Enhanced Raman Scattering Based Biosensing Applications Surface-enhanced Raman scattering (SERS) is a powerful tool for biosensing with high sensitivity, selectivity, and capability of multiplex monitoring for both in vivo and in vitro studies. This has been applied for the identification and detection of different biological metabolites such as lipids, nucleic acids, and proteins. The present review article explores the vast applications of metallic nanoparticles for SERS-based biosensing. We have summarized and discussed the fundamental principles, theories, developments, challenges, and perspectives in the field of SERS-based biosensing using different metal nanoparticle substrates namely gold, silver, copper, and bimetallic nanoparticles. Biosensor ; Raman scattering ; Materials science ; Nanoparticle ; Nanotechnology ; Surface (topology) ; Metal ; Scattering ; Raman spectroscopy ; Optics ; Physics ; Metallurgy Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection
Authors: Kishor Bhat | Maryam Abdul Ajees | P. S. Anil Kumar | Vibha Kumari | Vyasraj G Bhat | Roopa Nayak | Nirmal Mazumder
Source: Biophysical Reviews (review, 2024-11-05)
Field: Materials Science — Biomaterials

Diatoms: harnessing nature’s microscopic marvels for biosensing and multifaceted applications This article discusses the use of diatom in biosensing and various applications. A thorough understanding of the biosensing properties of diatoms is essential for the advancement of life sciences technologies. This review elucidates the emerging significance of diatoms in biosensing applications by highlighting the high surface area-to-volume ratio, biocompatibility, and facile functionalization of them. We examined the possible application of diatoms as flexible biosensing systems for the detection of various analytes, such as biological molecules, heavy metals, and poisons, by considering the findings of earlier research. Additionally, to show how diatoms can be used to create precise and sensitive biosensors, by integrating with several transduction modalities, including optical, electrochemical, and piezoelectric methods. We also delve into the potential applications of diatom-based biosensing in the future as well as pertinent topics such as repeatability, stability, and scalability. This provides an in-depth analysis of the quickly evolving field of diatom-based biosensing, which could affect several industries, such as environmental monitoring, food security and medical diagnostics. Biosensor ; Nanotechnology ; Diatom ; Computer science ; Biochemical engineering ; Materials science ; Biology ; Engineering ; Ecology Diatoms and Algae Research ; Analytical Chemistry and Sensors ; Advanced biosensing and bioanalysis techniques
Authors: Iben Hansen–Bruhn | James C. Craig | Mogens Hinge | T. Richard Hull
Source: European Polymer Journal (article, 2024-12-11)
Field: Materials Science — Polymers and Plastics

Ammonium polyphosphates: Correlating structure to application • Exist in six phases with unique but diverse physical and chemical properties. • Main applications: fire retardant, fertilizer, food and feed. • Acid-catalyst causing intumescence or inorganic barrier formation upon heating. • Dual nutrient with good hydrolytic stability and chelating properties. • High water-binding affinity and low toxicity for food and feed. Ammonium polyphosphates (APP) are widely used as nontoxic, biodegradable additives for food, fire retardancy and fertilisers. APP has been shown to exist in six distinct phases, APP–I to APP–VI. Commercial products identified as APP may contain one or more of these phases. Direct synthesis routes to APP involve condensation of monoammonium phosphate or diammonium phosphate with urea or melamine as condensing agents, while indirect synthesis can be obtained by interconversion of one APP phase to another. The most important chemical properties for APP as a fertiliser are nitrogen and phosphorus content, water solubility, hydrolytic stability, and chelating properties (sequestering trace metals). For fire protection, chemical properties such as low water solubility or high hydrolytic stability, compatibility with polymers in plastics or coating formulations, thermal stability and promotion of crosslinking are beneficial. As food additive, low toxicity and water–binding ability are vital. This work found that few studies report on degree of polymerisation, particle size distribution, chain branching, phase, crystallinity or purity of APP, despite APP being the main functionalising additive in specific systems. It was found that some phases of APP (especially APP–III, IV, and VI) remained relatively uncharacterised, but development of new synthetic routes, and improved characterisation, opens new possibilities for commercial exploitation. The unsystematic terminology used to describe these phosphates is addressed in a glossary. Ammonium ; Materials science ; Chemistry ; Organic chemistry Flame retardant materials and properties ; biodegradable polymer synthesis and properties ; Silicone and Siloxane Chemistry
Authors: Jyoti Verma | Chitranjan Kumar | Monica Sharma | Sangeeta Saxena
Source: 3 Biotech (review, 2024-10-07)
Field: Materials Science — Materials Chemistry

Biotechnological advances in microbial synthesis of gold nanoparticles: Optimizations and applications Colloidal gold ; Nanotechnology ; Nanoparticle ; Biochemical engineering ; Materials science ; Engineering Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis ; Graphene and Nanomaterials Applications
Authors: Jordan Crivelli-Decker | Zane Beckwith | Gary Tom | Ly Le | Sheenam Khuttan | Romelia Salomón–Ferrer | Jackson Beall | Rafael Gómez‐Bombarelli | Andrea Bortolato
Source: Journal of Chemical Theory and Computation (article, 2024-08-15)
Field: Materials Science — Materials Chemistry

Machine Learning Guided AQFEP: A Fast and Efficient Absolute Free Energy Perturbation Solution for Virtual Screening Structure-based methods in drug discovery have become an integral part of the modern drug discovery process. The power of virtual screening lies in its ability to rapidly and cost-effectively explore enormous chemical spaces to select promising ligands for further experimental investigation. Relative free energy perturbation (RFEP) and similar methods are the gold standard for binding affinity prediction in drug discovery hit-to-lead and lead optimization phases, but have high computational cost and the requirement of a structural analog with a known activity. Without a reference molecule requirement, absolute FEP (AFEP) has, in theory, better accuracy for hit ID, but in practice, the slow throughput is not compatible with VS, where fast docking and unreliable scoring functions are still the standard. Here, we present an integrated workflow to virtually screen large and diverse chemical libraries efficiently, combining active learning with a physics-based scoring function based on a fast absolute free energy perturbation method. We validated the performance of the approach in the ranking of structurally related ligands, virtual screening hit rate enrichment, and active learning chemical space exploration; disclosing the largest reported collection of free energy simulations to date. Computer science ; Machine learning ; Perturbation (astronomy) ; Virtual screening ; Artificial intelligence ; Physics ; Computational chemistry ; Molecular dynamics ; Chemistry ; Quantum mechanics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics