jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Assia Aboubakar Mahamat | Moussa Mahamat Boukar | Nordine Leklou | Amandine Célino | Ifeyinwa Ijeoma Obianyo | Numfor Linda Bih | Tido Tiwa Stanislas | Holmer Savastanos
Source: Applied Sciences (article, 2024-08-26)
Field: Materials Science — Polymers and Plastics

Decision Tree Regression vs. Gradient Boosting Regressor Models for the Prediction of Hygroscopic Properties of Borassus Fruit Fiber This research focuses on the environmental-friendly production of Borassus fruit fibers (BNF), its characterization, and hygroscopic properties determination via Dynamic Vapor Sorption (DVS). The experimental results obtained from the hygroscopic behavior analysis were used to create a primary dataset to train and test Decision Tree Regression (DTR) and Gradient Boosting Regressor (GBR) models. The created primary dataset comprised 294 observations, from which 80% were used to train the models, and the remaining 20% were used for the testing of the two models. The models exhibited high accuracy, easy interpretability on the small-size dataset, and flexibility with regards to the nature of the relationship between the input and output variable. Both models successfully predicted the hygroscopic behavior with the Gradient Boosting Regressor outperforming Decision Tree Regression by indicating values of 0.012, 0.109, 0.059, and 0.999 for MSE, RMSE, MAE, and R2, respectively, during the desorption of the BNF, and values of 0.012, 0.109, 0.059, and 0.999 for MSE, RMSE, MAE, and R2, respectively, during the desorption of the BNF. This suggests that the Gradient Boosting Regressor illustrated the maximum accuracy. The outcomes can be utilized to provide an alternative for traditional methods, which can often be costly and time-consuming by improving the engineering properties of BNF. The models can be used in the construction sector to lower costs as they are able to pinpoint elements influencing the characteristics for specific applications to grasp its various properties through the prediction of its hygroscopic properties. Gradient boosting ; Boosting (machine learning) ; Decision tree ; Mean squared error ; Regression ; Interpretability ; Predictive modelling ; Random forest ; Computer science ; Machine learning ; Mean squared prediction error ; Regression analysis ; Statistics ; Mathematics ; Artificial intelligence Natural Fiber Reinforced Composites ; Advanced Cellulose Research Studies ; Material Properties and Processing
Authors: Austin J. Graham | Gina Partipilo | Christopher M. Dundas | Ismar E. Miniel Mahfoud | Kathleen N. Halwachs | Alexis J. Holwerda | Trevor R. Simmons | Thomas M. FitzSimons | Sarah M. Coleman | Rebecca Rinehart | Darian Chiu | Avery E. Tyndall | Kenneth C. Sajbel | Adrianne M. Rosales | Benjamin K. Keitz
Source: Nature Chemical Biology (article, 2024-05-23)
Field: Materials Science — Materials Chemistry

Transcriptional regulation of living materials via extracellular electron transfer Extracellular ; Electron transfer ; Cell biology ; Chemistry ; Computational biology ; Biology ; Photochemistry Photochromic and Fluorescence Chemistry ; 3D Printing in Biomedical Research ; Microbial Fuel Cells and Bioremediation
Authors: Qi Zhu | Qingkun Zhao | Qishan Huang | Yingbin Chen | Subra Suresh | Wei Yang | Ze Zhang | Haofei Zhou | Huajian Gao | Jiangwei Wang
Source: Proceedings of the National Academy of Sciences (article, 2024-03-13)
Field: Materials Science — Materials Chemistry

Grain boundary plasticity initiated by excess volume Grain boundaries (GBs) serve not only as strong barriers to dislocation motion, but also as important carriers to accommodate plastic deformation in crystalline solids. During deformation, the inherent excess volume associated with loose atomic packing in GBs brings about a microscopic degree of freedom that can initiate GB plasticity, which is beyond the classic geometric description of GBs. However, identification of this atomistic process has long remained elusive due to its transient nature. Here, we use Au polycrystals to unveil a general and inherent route to initiating GB plasticity via a transient topological transition process triggered by the excess volume. This route underscores the general impact of a microscopic degree of freedom which is governed by a stress-triaxiality-based criterion. Our findings provide a missing perspective for developing a more comprehensive understanding of the role of GBs in plastic deformation. Plasticity ; Deformation (meteorology) ; Grain boundary ; Dislocation ; Materials science ; Boundary (topology) ; Transient (computer programming) ; Degrees of freedom (physics and chemistry) ; Perspective (graphical) ; Volume (thermodynamics) ; Mechanics ; Motion (physics) ; Condensed matter physics ; Classical mechanics ; Composite material ; Physics ; Geometry ; Thermodynamics ; Computer science ; Mathematics ; Microstructure ; Mathematical analysis Microstructure and mechanical properties ; Force Microscopy Techniques and Applications ; Aluminum Alloys Composites Properties
Authors: Sabrina Djeradi | Tahar Dahame | Mohamed Abdelilah Fadla | Bachir Bentria | Mohammed Benali Kanoun | Souraya Goumri‐Said
Source: Machine Learning and Knowledge Extraction (article, 2024-02-16)
Field: Materials Science — Materials Chemistry

High-Throughput Ensemble-Learning-Driven Band Gap Prediction of Double Perovskites Solar Cells Absorber Perovskite materials have attracted much attention in recent years due to their high performance, especially in the field of photovoltaics. However, the dark side of these materials is their poor stability, which poses a huge challenge to their practical applications. Double perovskite compounds, on the other hand, can show more stability as a result of their specific structure. One of the key properties of both perovskite and double perovskite is their tunable band gap, which can be determined using different techniques. Density functional theory (DFT), for instance, offers the potential to intelligently direct experimental investigation activities and predict various properties, including band gap. In reality, however, it is still difficult to anticipate the energy band gap from first principles, and accurate results often require more expensive methods such as hybrid functional or GW methods. In this paper, we present our development of high-throughput supervised ensemble learning-based methods: random forest, XGBoost, and Light GBM using a database of 1306 double perovskites materials to predict the energy band gap. Based on elemental properties, characteristics have been vectorized from chemical compositions. Our findings demonstrate the efficiency of ensemble learning methods and imply that scientists would benefit from recently employed methods in materials informatics. Throughput ; Band gap ; Materials science ; Optoelectronics ; Computer science ; Telecommunications ; Wireless Machine Learning in Materials Science ; Perovskite Materials and Applications ; Machine Learning and ELM
Authors: Kwangho Nam | Abdul Raafik Arattu Thodika | Sonja Tischlik | Chanrith Phoeurk | Tamás Milán Nagy | Léon Schierholz | Jörgen Ådén | Per Rogne | Malte Drescher | A.E. Sauer-Eriksson | Magnus Wolf‐Watz
Source: Science Advances (article, 2024-08-09)
Field: Materials Science — Materials Chemistry

Magnesium induced structural reorganization in the active site of adenylate kinase Phosphoryl transfer is a fundamental reaction in cellular signaling and metabolism that requires Mg<sup>2+</sup> as an essential cofactor. While the primary function of Mg<sup>2+</sup> is electrostatic activation of substrates, such as ATP, the full spectrum of catalytic mechanisms exerted by Mg<sup>2+</sup> is not known. In this study, we integrate structural biology methods, molecular dynamic (MD) simulations, phylogeny, and enzymology assays to provide molecular insights into Mg<sup>2+</sup>-dependent structural reorganization in the active site of the metabolic enzyme adenylate kinase. Our results demonstrate that Mg<sup>2+</sup> induces a conformational rearrangement of the substrates (ATP and ADP), resulting in a 30° adjustment of the angle essential for reversible phosphoryl transfer, thereby optimizing it for catalysis. MD simulations revealed transitions between conformational substates that link the fluctuation of the angle to large-scale enzyme dynamics. The findings contribute detailed insight into Mg<sup>2+</sup> activation of enzymes and may be relevant for reversible and irreversible phosphoryl transfer reactions. Adenylate kinase ; Active site ; Chemistry ; Cell biology ; Computational biology ; Biophysics ; Biology ; Biochemistry ; Enzyme Enzyme Structure and Function ; Protein Structure and Dynamics ; Magnesium in Health and Disease
Authors: Sayali Atkare | Chandra Sekhar Rout | Shweta Jagtap
Source: Materials Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Perspectives of 2D MXene-based materials for self-powered smart gas sensors The review paper highlights the latest advancements in employing 2D MXenes for self-powered gas sensing applications, discussing their fundamental sensing mechanisms and evaluating their performance parameters. MXenes ; Nanotechnology ; Computer science ; Systems engineering ; Materials science ; Engineering MXene and MAX Phase Materials ; Gas Sensing Nanomaterials and Sensors ; Advanced Sensor and Energy Harvesting Materials
Authors: Shuhui Feng | Shuangke Wu | Weijun Zhang | Fenggang Liu | Jiahai Wang
Source: Molecules (review, 2024-07-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Organic Electro-Optic Materials with High Electro-Optic Coefficients and Strong Stability The preparation of high-performance electro-optical materials is one of the key factors determining the application of optoelectronic communication technology such as 5G communication, radar detection, terahertz, and electro-optic modulators. Organic electro-optic materials have the advantage of a high electro-optic coefficient (~1000 pm/V) and could allow the utilization of photonic devices for the chip-scale integration of electronics and photonics, as compared to inorganic electro-optic materials. However, the application of organic nonlinear optical materials to commercial electro-optic modulators and other fields is also facing technical bottlenecks. Obtaining an organic electro-optic chromophore with a large electro-optic coefficient (r<sub>33</sub> value), thermal stability, and long-term stability is still a difficulty in the industry. This brief review summarizes recent great progress and the strategies to obtain high-performance OEO materials with a high electro-optic coefficient and/or strong long-term stability. The configuration of D-π-A structure, the types of materials, and the effects of molecular engineering on the electro-optical coefficient and glass transition temperature of chromophores were summarized in detail. The difficulties and future development trends in the practical application of organic electro-optic materials was also discussed. Materials science ; Stability (learning theory) ; Electro-optic effect ; Optoelectronics ; Optics ; Physics ; Computer science ; Electric field ; Quantum mechanics Nonlinear Optical Materials Research ; Photonic and Optical Devices ; Liquid Crystal Research Advancements
Authors: Linda Shao | Weiren Zhu
Source: Electron (article, 2024-08-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Graphene‐derived microwave metamaterials and meta‐devices: Emerging applications and properties Abstract Graphene, a two‐dimensional material renowned for its distinctive electronic band structure and remarkable physical properties, has garnered substantial attention in recent years. Its integration into metamaterials (i.e., artificially structured materials) and metamaterial‐based devices opens up exciting possibilities for manipulating electromagnetic waves with various functionalities. These metamaterials and meta‐devices, with their strong resonances, enhance interactions with incident waves, further aided by electrically tunable graphene, enabling fruitful modulation of electromagnetic waves. In this review, we present a detailed exploration of the recent advancements in graphene‐based microwave meta‐devices. We first introduce the electromagnetic properties of graphene, laying the foundation for its electromagnetic modeling and characterization. The second part introduces the fabrication and transfer methods of graphene. Next, we review the passive meta‐devices constructed with graphene, exploring how these devices leverage graphene's unique properties. We further discuss graphene‐based active meta‐devices for dynamic wave manipulations, with a focus on graphene–electrolyte–graphene sandwich structures. Lastly, the review delves into graphene‐based coding and programmable meta‐devices, highlighting their innovative applications. Each section provides a focused exploration of a specific aspect of the field, showcasing the diverse and expanding role of graphene in the microwave region. Through this comprehensive review, we aim to enrich our understanding and appreciation for the growing developments and potential of graphene in microwave technology. Metamaterial ; Microwave ; Microwave applications ; Materials science ; Graphene ; Split-ring resonator ; Optoelectronics ; Nanotechnology ; Engineering physics ; Computer science ; Physics ; Telecommunications Metamaterials and Metasurfaces Applications ; Energy Harvesting in Wireless Networks ; Antenna Design and Analysis
Authors: Nikolas Kaltsoyannis | Andrew Kerridge
Source: Nature Reviews Chemistry (review, 2024-08-22)
Field: Chemistry — Organic Chemistry

Understanding covalency in molecular f-block compounds from the synergy of spectroscopy and quantum chemistry Quantum chemistry ; Molecular spectroscopy ; Spectroscopy ; Chemistry ; Block (permutation group theory) ; Chemical physics ; Nanotechnology ; Computational chemistry ; Materials science ; Physics ; Supramolecular chemistry ; Molecule ; Organic chemistry ; Quantum mechanics ; Mathematics Inorganic and Organometallic Chemistry ; Chemical Thermodynamics and Molecular Structure ; Chemical Reactions and Mechanisms
Authors: Asma S. Al‐Wasidi | Salwa B. Alreshaidan
Source: Inorganics (article, 2024-07-12)
Field: Chemistry — Organic Chemistry

Enhanced Removal of Rhodamine b Dye from Aqueous Media via Adsorption on Facilely Synthesized Zinc Ferrite Nanoparticles This paper studies the synthesis, characterization, and application of ZnFe2O4 nanoparticles for the removal of rhodamine b dye from aqueous media. Utilizing the combustion procedure, ZnFe2O4 nanoparticles were synthesized using two different fuels: glutamine (SG) and L-arginine (SA). In addition, the synthesized ZnFe2O4 nanoparticles were characterized through various techniques, including Fourier transform infrared (FTIR), X-ray diffraction (XRD), field emission scanning electron microscope (FE-SEM), energy-dispersive X-ray (EDX), high resolution transmission electron microscope (HR-TEM), and Brunauer-Emmett-Teller (BET) surface area analysis. XRD analysis verified the creation of a ZnFe2O4 cubic spinel structure without any contaminants, revealing average crystallite sizes of 43.72 and 29.38 nm for the SG and SA samples, respectively. The FTIR spectra exhibited peaks indicative of metal-oxygen bond stretching, verifying the presence of a spinel formation. Elemental analysis via EDX confirmed the stoichiometric composition typical of zinc ferrite. In addition, FE-SEM imaging displayed that the SG and SA samples are composed of particles with irregular and spherical shapes, measuring average diameters of 135.11 and 59.89 nm, respectively. Furthermore, the BET surface area of the SG and SA samples is 60 and 85 m2/g, respectively. The maximum adsorption capacity of the SA sample (409.84 mg/g) towards rhodamine b dye was higher than that of the SG sample (279.33 mg/g), which was ascribed to its larger surface area and porosity. Kinetic and equilibrium studies revealed that the adsorption process of rhodamine b dye onto the SG and SA samples followed the Langmuir isotherm and pseudo-second-order model. Thermodynamic analysis indicated that the adsorption process was spontaneous, exothermic, and physical. The study concludes that ZnFe2O4 nanoparticles synthesized using L-arginine (SA) exhibit enhanced rhodamine b dye removal efficiency due to their smaller size, increased surface area, and higher porosity compared to those synthesized with glutamine (SG). The optimum conditions for the adsorption process of rhodamine b dye were found to be at pH 10, a contact time of 70 min, and a temperature of 298 K. These findings underscore the potential of L-arginine-synthesized ZnFe2O4 nanoparticles for effective and sustainable environmental cleanup applications. Rhodamine B ; Adsorption ; Zinc ferrite ; Nanoparticle ; Zinc ; Aqueous medium ; Aqueous solution ; Rhodamine ; Ferrite (magnet) ; Materials science ; Chemical engineering ; Nuclear chemistry ; Chemistry ; Nanotechnology ; Organic chemistry ; Metallurgy ; Fluorescence ; Catalysis ; Composite material ; Photocatalysis Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Advanced Nanomaterials in Catalysis
Authors: Susanta Paul | Ishita Sarkar | Nilanjan Sarkar | Anannya Bose | Mainak Chakraborty | Amrita Chakraborty | Swarupananda Mukherjee
Source: Bulletin of the National Research Centre/Bulletin of the National Research Center (article, 2024-03-21)
Field: Materials Science — Materials Chemistry

Silver nanoparticles in diabetes mellitus: therapeutic potential and mechanistic insights Abstract Background Research on the use of silver nanoparticles in the context of diabetes mellitus has gained attention due to the unique properties of these nanoparticles, such as their antimicrobial, anti-inflammatory, and antioxidant characteristics. While the field is still in its early stages, several studies have explored the potential applications and effects of silver nanoparticles in managing diabetes. Main body of the abstract Diabetes mellitus, a global health concern marked by impaired insulin function and high blood glucose levels, has spurred innovative therapeutic investigations, including nanotechnology. Silver nanoparticles have emerged as promising candidates in this pursuit. This abstract provides an overview of current research on silver nanoparticles’ application in managing diabetes mellitus, highlighting their therapeutic potential and mechanisms of action. With unique physicochemical properties like high surface area and bio-compatibility, silver nanoparticles are ideal for diverse biomedical applications. Recent studies show their ability to modulate key pathways in diabetes pathogenesis, enhancing insulin sensitivity, reducing oxidative stress, and supporting pancreatic beta-cell function. Their antimicrobial properties are particularly beneficial for diabetes patients prone to infections. Moreover, using silver nanoparticle-based carriers for anti-diabetic drugs improves drug bio-availability and reduces side effects, potentially enhancing conventional medication efficacy. However, addressing safety and toxicity concerns is crucial. Ongoing research focuses on optimizing nanoparticle size, shape, and surface modifications to enhance bio-compatibility and minimize adverse effects. Short conclusion In conclusion, silver nanoparticles represent a novel and multifaceted approach in the management of diabetes mellitus. Their ability to target multiple facets of diabetes pathogenesis, including insulin resistance, oxidative stress, and inflammation, positions them as potential candidates for future therapeutic interventions. However, further research is warranted to elucidate their long-term safety profile and optimize their application in clinical settings. Diabetes mellitus ; Type 2 Diabetes Mellitus ; Medicine ; Nanotechnology ; Materials science ; Endocrinology Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery ; Apelin-related biomedical research
Authors: Yun Chen | Chengyue Xiong | Yongbing Li
Source: Metals (article, 2024-04-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Additive Manufacturing of Rare Earth Permanent Magnetic Materials: Research Status and Prospects With the rapid development of intelligent manufacturing, modern components are accelerating toward being light weight, miniaturized, and complex, which provides a broad space for the application of rare earth permanent magnet materials. As an emerging near-net-shape manufacturing process, additive manufacturing (AM) has a short process flow and significantly reduces material loss and energy consumption, which brings new possibilities and impetus to the development of rare earth permanent magnetic materials. Here, the applications of AM technology in the field of rare earth permanent magnets in recent years are reviewed and prospected, including laser powder bed fusion (LPBF), fused deposition modeling (FDM), and binder jetting (BJ) techniques. Research has found that the magnetic properties of AM Nd-Fe-B magnets can reach or even exceed the traditional bonded magnets. In addition, in situ magnetic field alignment, in situ grain boundary infiltration, and post-processing methods are effective in enhancing the magnetic properties of AM magnets. These results have laid a good foundation for the development of AM rare earth permanent magnets. Rare earth ; Earth science ; Geology Magnetic Properties of Alloys ; Metallic Glasses and Amorphous Alloys ; Hydrogen Storage and Materials
Authors: Lara Santolin | Sebastian L. Riedel | Christopher J. Brigham
Source: Applied Microbiology and Biotechnology (review, 2024-08-29)
Field: Materials Science — Biomaterials

Synthetic biology toolkit of Ralstonia eutropha (Cupriavidus necator) Synthetic biology encompasses many kinds of ideas and techniques with the common theme of creating something novel. The industrially relevant microorganism, Ralstonia eutropha (also known as Cupriavidus necator), has long been a subject of metabolic engineering efforts to either enhance a product it naturally makes (polyhydroxyalkanoate) or produce novel bioproducts (e.g., biofuels and other small molecule compounds). Given the metabolic versatility of R. eutropha and the existence of multiple molecular genetic tools and techniques for the organism, development of a synthetic biology toolkit is underway. This toolkit will allow for novel, user-friendly design that can impart new capabilities to R. eutropha strains to be used for novel application. This article reviews the different synthetic biology techniques currently available for modifying and enhancing bioproduction in R. eutropha. KEY POINTS: • R. eutropha (C. necator) is a versatile organism that has been examined for many applications. • Synthetic biology is being used to design more powerful strains for bioproduction. • A diverse synthetic biology toolkit is being developed to enhance R. eutropha's capabilities. Cupriavidus necator ; Ralstonia ; Synthetic biology ; Biology ; Microbiology ; Computational biology ; Bacteria ; Genetics ; Polyhydroxyalkanoates biodegradable polymer synthesis and properties ; Microbial Fuel Cells and Bioremediation ; Microplastics and Plastic Pollution