jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Diego Serrano | Haoran Li | Shukai Wang | Thomas Guillod | Min Luo | Vineet Bansal | Niraj K. Jha | Yuxin Chen | Charles R. Sullivan | Minjie Chen
Source: IEEE Transactions on Power Electronics (article, 2023-06-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Why MagNet: Quantifying the Complexity of Modeling Power Magnetic Material Characteristics This paper motivates the development of sophisticated data–driven models for power magnetic material characteristics.Core losses and hysteresis loops are critical information in the design process of power magnetics, yet the physics behind them is not fully understood or directly applicable. Both losses and hysteresis loops change for each magnetic material and depend heavily on electrical operating conditions (e.g., waveform, frequency, amplitude, dc bias), mechanical properties (e.g., pressure,vibration), temperature, and geometry of the magnetic components,and in a nonlinear and coupled fashion. Understanding the complex and intertwined relationship these factors have on core loss is important for the development of accurate models and their applicability and limitations. Existing studies on power magnetics are usually developed based on a small amount of data and do not reveal the full magnetic behavior across a wide range of operating conditions. In this paper, based on a recently dev loped large-scale open-source database– <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">MagNet</i> –the core losses and hysteresis loops of Mn–Zn ferrites are analyzed over a wide range of amplitudes, frequencies, waveform shapes, dc bias levels, and temperatures, to quantify the complexity of modeling magnetic core losses, amplitude permeability, and hysteresis loops and provide guidelines for modeling power magnetics with datadriven methods. Magnet ; Amplitude ; Hysteresis ; Waveform ; Magnetic hysteresis ; Nonlinear system ; Power (physics) ; Magnetic core ; Core (optical fiber) ; Vibration ; Computer science ; Mechanical engineering ; Materials science ; Magnetic field ; Electronic engineering ; Electrical engineering ; Acoustics ; Voltage ; Engineering ; Physics ; Condensed matter physics ; Magnetization ; Electromagnetic coil Magnetic Properties and Applications ; Magnetic Properties of Alloys ; Electric Motor Design and Analysis
Authors: Ahmad A. Alluhaybi | Ahmed Alharbi | Khaled F. Alshammari | Mohamed G. El‐Desouky
Source: ACS Omega (article, 2023-10-20)
Field: Chemistry — Inorganic Chemistry

Efficient Adsorption and Removal of the Herbicide 2,4-Dichlorophenylacetic Acid from Aqueous Solutions Using MIL-88(Fe)-NH<sub>2</sub> Metal-organic frameworks (MOFs), a material known for its multifunctionality, chemical stability, and high surface area, are now commonly utilized as an adsorbent for water treatment. The MOF (MIL-88(Fe)-NH<sub>2</sub>) was synthesized and used to remove the commonly used toxic herbicide 2,4-dichlorophenoxyacetic acid (2,4-D) from water. The MIL-88(Fe)-NH<sub>2</sub> MOF was fully characterized using multiple techniques. A systematic investigation was conducted to evaluate the key parameters that impact the adsorption process, which include coexisting anions, adsorbent dosage, and solution pH. The adsorption isotherm was fitted using the Langmuir model, while the kinetics were fitted using pseudo-second-order. The adsorption process was both chemisorption and endothermic. The capacity for adsorption increased with rising temperatures. The MIL-88(Fe)-NH<sub>2</sub> adsorbent has a maximum adsorption capacity of 345.25 mg g<sup>-1</sup> for removing 2,4-D, significantly higher than previous adsorbents used for this purpose. The adsorption mechanism could be ascribed to hydrogen bonding, pore filling, π-π conjugations between the 2,4-D molecules and the MIL-88(Fe)-NH<sub>2</sub> adsorbent, and electrostatic interactions. Furthermore, the adsorption capacity of MIL-88(Fe)-NH<sub>2</sub> adsorbent showed only a slight decrease after five successive recycles, and it could be easily regenerated through solvent washing. When used in environmental water samples, especially those containing electronic wastes, the MIL-88(Fe)-NH<sub>2</sub> adsorbent demonstrated satisfactory adsorption capacity and reusability. The MIL-88(Fe)-NH<sub>2</sub> adsorbent is more practical and reusable and has better adsorption capacity and shorter equilibrium time compared to previously reported adsorbents. Adsorption ; Endothermic process ; Aqueous solution ; Chemisorption ; Langmuir adsorption model ; Chemistry ; Metal-organic framework ; Chemical engineering ; Hydrogen bond ; Inorganic chemistry ; Materials science ; Molecule ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Arsenic contamination and mitigation
Authors: Yuhan Wang | Jie Zhan | Jinyan Huang | Xing Wang | Zehong Chen | Zhimou Yang | Jie Li
Source: Interdisciplinary medicine (article, 2023-01-01)
Field: Materials Science — Biomaterials

Dynamic responsiveness of self‐assembling peptide‐based nano‐drug systems Abstract Dynamic‐responsive self‐assembly is the process of ordered supramolecular structure formation or reversible decomposition from building blocks. This process is driven by non‐covalent interactions based on complex stimulus‐responsive systems comprising different components within a microenvironment. Furthermore, stimuli‐responsive assembly‐disassembly is an intrinsic interaction process in organisms, indispensable in maintaining life activities and functions. However, the dynamic interactions between dynamically responsive nano‐drug systems (DRNSs) and biological systems remain unpredictable, which are a challenge for the precisely targeted therapy and controlled drug release of DRNSs in vivo. This review highlights novel self‐assembling peptide‐based nano‐drug systems and their biological interactions. By precisely controlling the shape and size of self‐assembled peptide nanomaterials, biologically simulated components with diverse biological functions and precise transport at the subcellular level can be achieved. We have also summarized the limitations and challenges of responsive self‐assembling peptide nanomaterials in clinical translation. Additionally, we have discussed the future perspectives of supramolecular therapeutics using signaling molecule gradient concentrations and efficiencies and highlighted the direction for developing clinically translatable smart nanomedicines. Nanotechnology ; Supramolecular chemistry ; Peptide ; Nanomaterials ; Nanomedicine ; Nano- ; Self-assembly ; Computer science ; Materials science ; Chemistry ; Molecule ; Nanoparticle ; Biochemistry Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques ; Nanoplatforms for cancer theranostics
Authors: Michaela Schwaiger-Haber | Ethan Stancliffe | Dhanalakshmi S. Anbukumar | Blake Sells | Jia Yi | Kevin Cho | Kayla Adkins-Travis | Milan G. Chheda | Leah P. Shriver | Gary J. Patti
Source: Nature Communications (article, 2023-05-19)
Field: Chemistry — Spectroscopy

Using mass spectrometry imaging to map fluxes quantitatively in the tumor ecosystem Tumors are comprised of a multitude of cell types spanning different microenvironments. Mass spectrometry imaging (MSI) has the potential to identify metabolic patterns within the tumor ecosystem and surrounding tissues, but conventional workflows have not yet fully integrated the breadth of experimental techniques in metabolomics. Here, we combine MSI, stable isotope labeling, and a spatial variant of Isotopologue Spectral Analysis to map distributions of metabolite abundances, nutrient contributions, and metabolic turnover fluxes across the brains of mice harboring GL261 glioma, a widely used model for glioblastoma. When integrated with MSI, the combination of ion mobility, desorption electrospray ionization, and matrix assisted laser desorption ionization reveals alterations in multiple anabolic pathways. De novo fatty acid synthesis flux is increased by approximately 3-fold in glioma relative to surrounding healthy tissue. Fatty acid elongation flux is elevated even higher at 8-fold relative to surrounding healthy tissue and highlights the importance of elongase activity in glioma. Mass spectrometry imaging ; Metabolomics ; Glioma ; Mass spectrometry ; Chemistry ; Metabolite ; Anabolism ; Metabolome ; Biochemistry ; Biology ; Cancer research ; Chromatography Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Advanced Proteomics Techniques and Applications
Authors: Jin Qian | Ziyi Yu | Guanglong Ge | Hairui Bai | Jinfeng Lin | Yongqi Wei | Bo Shen | Zhengqian Fu | Jiwei Zhai | Ziming Cai | Zhenxiang Cheng
Source: Advanced Energy Materials (article, 2023-12-29)
Field: Materials Science — Materials Chemistry

Topological Vortex Domain Engineering for High Dielectric Energy Storage Performance Abstract Enhancing the energy storage performance of dielectric material through the adoption of a novel domain strategy is highly desirable. In this study, Bi 0.5 Na 0.5 TiO 3 ‐based thin films are fabricated with topological vortex domains (VDs) by controlling the grain size and investigated the correlation between these VDs and the macroscopic polarization response, which is crucial for the energy storage performance. The emergence of VDs, in contrast to conventional ferroelectric domains, promotes polarization reversal in dielectric materials. Additionally, in contrast to the severely reduced saturation polarization typically noted in conventional relaxor ferroelectrics (RFE), the presence of VDs in RFE leads to only a slight reduction in saturation polarization. These two advantages contribute to the superior energy storage performance of the films with VDs. This approach offers a novel and promising direction for developing dielectrics with high‐energy storage capabilities. Materials science ; Dielectric ; Polarization (electrochemistry) ; Ferroelectricity ; Energy storage ; Vortex ; Saturation (graph theory) ; Nanoscopic scale ; Dielectric response ; Computer data storage ; Optoelectronics ; Nanotechnology ; Computer science ; Physics Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Dielectric materials and actuators
Authors: Weihe Zhong | Ziduo Yang | Calvin Yu‐Chian Chen
Source: Nature Communications (article, 2023-05-25)
Field: Materials Science — Materials Chemistry

Retrosynthesis prediction using an end-to-end graph generative architecture for molecular graph editing Retrosynthesis planning, the process of identifying a set of available reactions to synthesize the target molecules, remains a major challenge in organic synthesis. Recently, computer-aided synthesis planning has gained renewed interest and various retrosynthesis prediction algorithms based on deep learning have been proposed. However, most existing methods are limited to the applicability and interpretability of model predictions, and further improvement of predictive accuracy to a more practical level is still required. In this work, inspired by the arrow-pushing formalism in chemical reaction mechanisms, we present an end-to-end architecture for retrosynthesis prediction called Graph2Edits. Specifically, Graph2Edits is based on graph neural network to predict the edits of the product graph in an auto-regressive manner, and sequentially generates transformation intermediates and final reactants according to the predicted edits sequence. This strategy combines the two-stage processes of semi-template-based methods into one-pot learning, improving the applicability in some complicated reactions, and also making its predictions more interpretable. Evaluated on the standard benchmark dataset USPTO-50k, our model achieves the state-of-the-art performance for semi-template-based retrosynthesis with a promising 55.1% top-1 accuracy. Retrosynthetic analysis ; Interpretability ; Computer science ; Artificial intelligence ; Graph ; End-to-end principle ; Template ; Benchmark (surveying) ; Generative grammar ; Machine learning ; Deep learning ; Theoretical computer science ; Programming language Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Aleksander E. P. Durumeric | Nicholas E. Charron | Clark Templeton | Félix Musil | Klara Bonneau | Aldo S. Pasos-Trejo | Yaoyi Chen | Atharva Kelkar | Frank Noé | Cecilia Clementi
Source: Current Opinion in Structural Biology (review, 2023-01-31)
Field: Materials Science — Materials Chemistry

Machine learned coarse-grained protein force-fields: Are we there yet? Computer science ; Field (mathematics) ; Force field (fiction) ; Degrees of freedom (physics and chemistry) ; Relevance (law) ; Machine learning ; Artificial intelligence ; Physics ; Mathematics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Advanced Electron Microscopy Techniques and Applications
Authors: Renjith Rajan Pillai | Vinoy Thomas
Source: Polymers (review, 2023-01-12)
Field: Materials Science — Polymers and Plastics

Plasma Surface Engineering of Natural and Sustainable Polymeric Derivatives and Their Potential Applications Recently, natural as well as synthetic polymers have been receiving significant attention as candidates to replace non-renewable materials. With the exponential developments in the world each day, the collateral damage to the environment is incessant. Increased demands for reducing pollution and energy consumption are the driving force behind the research related to surface-modified natural fibers (NFs), polymers, and various derivatives of them such as natural-fiber-reinforced polymer composites. Natural fibers have received special attention for industrial applications due to their favorable characteristics, such as low cost, abundance, light weight, and biodegradable nature. Even though NFs offer many potential applications, they still face some challenges in terms of durability, strength, and processing. Many of these have been addressed by various surface modification methodologies and compositing with polymers. Among different surface treatment strategies, low-temperature plasma (LTP) surface treatment has recently received special attention for tailoring surface properties of different materials, including NFs and synthetic polymers, without affecting any of the bulk properties of these materials. Hence, it is very important to get an overview of the latest developments in this field. The present article attempts to give an overview of different materials such as NFs, synthetic polymers, and composites. Special attention was placed on the low-temperature plasma-based surface engineering of these materials for diverse applications, which include but are not limited to environmental remediation, packaging, biomedical devices, and sensor development. Materials science ; Polymer ; Surface modification ; Nanotechnology ; Synthetic fiber ; Durability ; Surface engineering ; Biochemical engineering ; Composite material ; Process engineering ; Fiber ; Mechanical engineering ; Engineering Natural Fiber Reinforced Composites ; Advanced Sensor and Energy Harvesting Materials ; Additive Manufacturing and 3D Printing Technologies
Authors: Yashas Gowda Thyavihalli Girijappa | Sharath Ballupete Nagaraju | Madhu Puttegowda | Akarsh Verma | Sanjay Mavinkere Rangappa | Suchart Siengchin
Source: Journal of Composites Science (article, 2023-06-11)
Field: Materials Science — Polymers and Plastics

Biopolymer-Based Composites: An Eco-Friendly Alternative from Agricultural Waste Biomass This review article addresses the potential for biopolymer-based composites made from agricultural waste biomass to replace conventional materials in a sustainable and responsible manner. The composition and manufacturing method of biopolymer-based composites are described in the article, along with some of their distinctive qualities and benefits, such as their low cost, renewable nature, and biodegradability. The article also shows a number of real-world uses for these composites, including packaging, construction, vehicle parts, biofuels, soil amendments, and medical uses. Overall, the article highlights the potential of biopolymer-based composites made from agricultural waste biomass for lowering waste generation, decreasing dependency on non-renewable resources, and boosting sustainability in a variety of industries. Biopolymer ; Biomass (ecology) ; Environmentally friendly ; Agricultural waste ; Renewable resource ; Renewable energy ; Sustainability ; Agriculture ; Biodegradation ; Waste management ; Biofuel ; Environmental science ; Business ; Materials science ; Engineering ; Composite material ; Chemistry ; Agronomy Natural Fiber Reinforced Composites ; biodegradable polymer synthesis and properties ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry
Authors: Le Zhang | Lixian Liu | Xueshi Zhang | Xukun Yin | Huiting Huan | Huanyu Liu | Xiaoming Zhao | Yufei Ma | Xiaopeng Shao
Source: Photoacoustics (article, 2023-04-12)
Field: Chemistry — Spectroscopy

T-type cell mediated photoacoustic spectroscopy for simultaneous detection of multi-component gases based on triple resonance modality Enhancing multi-gas detectability using photoacoustic spectroscopy capable of simultaneous detection, highly selectivity and less cross-interference is essential for dissolved gas sensing application. A T-type photoacoustic cell was designed and verified to be an appropriate sensor, due to the resonant frequencies of which are determined jointly by absorption and resonant cylinders. The three designated resonance modes were investigated from both simulation and experiments to present the comparable amplitude responses by introducing excitation beam position optimization. The capability of multi-gas detection was demonstrated by measuring CO, CH<sub>4</sub> and C<sub>2</sub>H<sub>2</sub> simultaneously using QCL, ICL and DFB lasers as excitation sources respectively. The influence of potential cross-sensitivity towards humidity have been examined in terms of multi-gas detection. The experimentally determined minimum detection limits of CO, CH<sub>4</sub> and C<sub>2</sub>H<sub>2</sub> were 89ppb, 80ppb and 664ppb respectively, corresponding to the normalized noise equivalent absorption coefficients of 5.75 × 10<sup>-7</sup> cm<sup>-1</sup> W Hz<sup>-1/2</sup>, 1.97 × 10<sup>-8</sup> cm<sup>-1</sup> W Hz<sup>-1/2</sup> and 4.23 × 10<sup>-8</sup> cm<sup>-1</sup> W Hz<sup>-1/2</sup>. Photoacoustic spectroscopy ; Resonance (particle physics) ; Materials science ; Absorption (acoustics) ; Excitation ; Sensitivity (control systems) ; Laser ; Interference (communication) ; Analytical Chemistry (journal) ; Spectroscopy ; Photoacoustic imaging in biomedicine ; Absorption spectroscopy ; Photoacoustic effect ; Amplitude ; Optics ; Chemistry ; Atomic physics ; Physics ; Electronic engineering Spectroscopy and Laser Applications ; Atmospheric and Environmental Gas Dynamics ; Atmospheric Ozone and Climate
Authors: Anuradhi Liyanapathiranage | Rohan S. Dassanayake | Ashoka Gamage | Rama Rao Karri | Asanga Manamperi | Philippe Evon | Yasasvi Jayakodi | Terrence Madhujith | Othmane Merah
Source: Coatings (article, 2023-06-30)
Field: Materials Science — Biomaterials

Recent Developments in Edible Films and Coatings for Fruits and Vegetables As a novel post-harvesting strategy, edible films and coatings for fruits and vegetables offer preservation measures to meet the growing needs of hunger and agricultural management. The functionality of edible films and coatings is distinctly the same. However, edible films and coatings differ in their processing and physicomechanical characteristics as they are designed to improve the shelf life, barrier, and nutritional properties of the food. With emerging concerns about sustainability, biomacromolecules have been widely considered in preparing edible films and coatings, which are Generally Recognized as Safe (GRAS) substances. Biopolymers, including polysaccharides, proteins, and lipids, are the main sources of preparing edible films and coatings. These biomacromolecules make stable colloidal dispersions that deliver processing convenience with various formulation, blending, casting, coating, and film-forming methods. Edible films and coating from biopolymers require improvements for their extended performance due to several structural and barrier limitations. Therefore, preparing blends and composites, incorporating target molecules to introduce different functionalities, and designing complex multilayers are among the many recent research approaches developed to overcome those limitations. These recent research approaches ensure enhanced food preservation and extended shelf life, essential requirements of food waste management, with or without minimal influence on the texture, flavor, and nutritional value of food and vegetables. This review focuses on the recent developments in edible films and coatings for fruits and vegetables. Furthermore, this review includes characteristics and functionalities, processing, structural and chemical significance, different sources and their performances, health effects, and recent trends related to edible films and coatings. Coating ; Materials science ; Shelf life ; Nanotechnology ; Food packaging ; Food science ; Chemistry Nanocomposite Films for Food Packaging
Authors: Ayesha Ahmed | Pengfei He | Pengbo He | Yixin Wu | Yueqiu He | Shahzad Munir
Source: Environment International (review, 2023-02-13)
Field: Materials Science — Materials Chemistry

Environmental effect of agriculture-related manufactured nano-objects on soil microbial communities Agriculture-related manufactured nano-objects (MNOs) can revolutionize the crop production and help to achieve sustainable development goals. MNOs with diverse physico-chemical properties and ability to encapsulate and deliver active ingredients in controlled, targeted and stimuli responsive manner can enhance the efficiency while minimizing collateral damage to non-target organisms and environment. Application of MNOs in the form of nanopesticides and nanofertilizers is known to affect soil microbial communities both positively and negatively, but detailed studies with varying dose, type and environmental conditions are scarce. Therefore, it is imperative to understand the complex mechanisms and factors which shape the MNOs-microbial interactions through integrating state of the art technologies including omics (transcriptomics, metabolomics, and proteomics), artificial intelligence, and statistical frameworks. Lastly, we propose the idea of MNOs-mediated manipulation of soil microbiome to modify the soil microbial communities for improved microbial services. These microbial services, if harnessed appropriately, can revolutionize modern agriculture and help in achieving sustainable development goals. Agriculture ; Biochemical engineering ; Collateral damage ; Environmental science ; Sustainable agriculture ; Computer science ; Biotechnology ; Ecology ; Engineering ; Biology Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications