jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sami M. Ibn Shamsah
Source: Energies (article, 2024-10-08)
Field: Materials Science — Materials Chemistry

Thermoelectric Materials: A Scientometric Analysis of Recent Advancements and Future Research Directions This scientometric study looks at the current trend in thermoelectric materials research and explores the evolving domain of thermoelectric materials research using a combination of bibliometric and scientometric methodologies. The analysis examines global research trends from a dataset of over 37,739 research articles, focusing on thematic evolution, annual growth rates, and significant contributions. Six principal research clusters were identified, encompassing energy conversion, material synthesis and nanostructures (the most prominent cluster), computational modeling and material properties, measurement and characterization, material performance enhancement, and material processing and microstructure. Each cluster highlights a critical aspect of the field, reflecting its broad scope and depth. The key findings reveal a marked annual increase in research output, highlighting the growing global importance of thermoelectric materials in sustainable energy solutions. This is especially evident in the significant contributions from China and the USA, emphasizing their leadership in the field. The study also highlights the collaborative nature of thermoelectric research, showing the impact of global partnerships and the synergistic effects of international collaboration in advancing the field. Overall, this analysis provides a comprehensive overview of the thermoelectric materials research landscape over the past decade, offering insights into trends, geographic contributions, collaborative networks, and research growth. The findings underscore thermoelectric materials’ vital role in addressing global energy challenges, highlighting recent advancements and industrial applications for energy efficiency and sustainability. Thermoelectric effect ; Engineering physics ; Engineering ; Nanotechnology ; Materials science ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Radiation and Cooling Technologies
Authors: Pantelis Charisiadis | Themistoklis Venianakis | Christina Papaemmanouil | Alexandra Primikyri | Andreas G. Tzakos | Michael G. Siskos | Ioannis P. Gerothanassis
Source: Magnetic Resonance in Chemistry (article, 2024-12-04)
Field: Chemistry — Spectroscopy

On the Use of Strong Proton Donors as a Tool for Overcoming Line Broadening in NMR: A Comment Overcoming line broadening of labile protons and achieving high-resolution NMR spectra is crucial for the structural and conformational analysis of organic molecules. Recently, Ma et al. (Magn. Reson. Chem. 2024, 62, 198-207) demonstrated the effectiveness of 2,2,2-trifluoroacetic acid (TFA) in sharpening NMR signals for nitrogen-containing compounds which exhibit prototropic tautomerization or conformational isomerism using high molar ratio of [acids]/[solute] ~ 5 to 200. In this commentary, we provide an overview of earlier publications and highlight the extensive applications of TFA in enhancing NMR resolution across a variety of organic functional groups, with the use of very small ratios of [acids]/[solute] ~ 10<sup>-3</sup> to 10<sup>-2</sup>. The prospects for the unequivocal structure analysis using labile protons as the starting point will be analyzed. Chemistry ; Proton ; Line (geometry) ; Proton NMR ; Nuclear magnetic resonance ; Computational chemistry ; Stereochemistry ; Nuclear physics ; Physics ; Geometry Molecular spectroscopy and chirality ; NMR spectroscopy and applications ; Advanced NMR Techniques and Applications
Authors: Dawei Zhang | Yang Wang | Maryam Safaripour | Daniel Angel Bellido-Aguilar | Kurt R. Van Donselaar | Dean C. Webster | Andrew B. Croll | Wenjie Xia
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Energy renormalization for temperature transferable coarse-graining of silicone polymer The bottom-up prediction of thermodynamic and mechanical behaviors of polymeric materials based on molecular dynamics (MD) simulation is of critical importance in polymer physics. Although the atomistically informed coarse-grained (CG) model can access greater spatiotemporal scales and retain essential chemical specificity, the temperature-transferable CG model is still a big challenge and hinders widespread application of this technique. Herein, we use a silicone polymer, <i>i.e.</i>, polydimethylsiloxane (PDMS), having an incredibly low chain rigidity as a model system, combined with an energy-renormalization (ER) approach, to systematically develop a temperature-transferable CG model. Specifically, by introducing temperature-dependent ER factors to renormalize the effective distance and cohesive energy parameters, the developed CG model faithfully preserved the dynamics, mechanical and conformational behaviors compared with the target all-atomistic (AA) model from glassy to melt regimes, which was further validated by experimental data. With the developed CG model featuring tremendously improved computational efficiency, we systematically explored the influences of cohesive interaction strength and temperature on the dynamical heterogeneity and mechanical response of polymers, where we observed consistent trends with other linear polymers with varying chain rigidity and monomeric structures. This study serves as an extension of our proposed ER approach of developing temperature transferable CG models with diverse segmental structures, highlighting the critical role of cohesive interaction strength on CG modeling of polymer dynamics and thermomechanical behaviors. Granularity ; Silicone ; Polymer ; Renormalization ; Materials science ; Composite material ; Computer science ; Physics Block Copolymer Self-Assembly ; Material Dynamics and Properties ; Thermal properties of materials
Authors: Gabriele Orlando | Luís Serrano | Joost Schymkowitz | Frédéric Rousseau
Source: Bioinformatics (article, 2024-03-19)
Field: Materials Science — Materials Chemistry

Integrating physics in deep learning algorithms: a force field as a PyTorch module MadraX documentation, together with tutorials and installation guide, is available at madrax.readthedocs.io. Field (mathematics) ; Computer science ; Deep learning ; Artificial intelligence ; Algorithm ; Computational science ; Mathematics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Model Reduction and Neural Networks
Authors: Daniel Britton | David Penney | Amar Malla | Shahin Mehraban | James P. Sullivan | Mathew Goldsworthy | James McGettrick | Richard Johnston | R. L. Mitchell | Clive Challinor
Source: npj Materials Degradation (article, 2024-06-07)
Field: Materials Science — Materials Chemistry

Effect of antimony additions on the microstructure and performance of Zn–Mg–Al alloy coatings Abstract Microscopy, electrochemical techniques and mechanical testing are used to investigate the effect of varying antimony additions (0.45–1.8 wt%) on the microstructure and corrosion properties of zinc-magnesium-aluminium coating alloys. Samples were produced by splat casting to produce high cooling rates similar to those seen in a continuous galvanising line. X-Ray Microscopy reveals that the Sb additions produce disk-shaped Mg 3 Sb 2 intermetallics, subsequently reducing or eliminating the MgZn 2 eutectic. Electrochemical testing in 1 wt% NaCl shows that the Mg 3 Sb 2 phase is cathodic with respect to the bulk alloy with slower oxygen reduction kinetics. The decrease in eutectic content leads to less intense anodic activity. The combined effect is anodic and cathodic deactivation, which leads to a 43% reduction in corrosion rate as measured through LPR compared to the base alloy. This work shows that quaternary additions to ZMA coating alloys can be a potential route to improved corrosion resistance for galvanic protection. Materials science ; Microstructure ; Metallurgy ; Eutectic system ; Alloy ; Corrosion ; Intermetallic ; Antimony ; Coating ; Cathodic protection ; Electrochemistry ; Galvanization ; Electrode ; Composite material ; Chemistry Corrosion Behavior and Inhibition ; Magnesium Alloys: Properties and Applications ; Hydrogen Storage and Materials
Authors: Wanjing Zhang | Liyan Wang | Hong Chen | Liying Guo | Yaoyao Bai | Xin Qian
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Synthesis of azelaic acid copolyester plasticizers and their application in PVC A series of 2-methyl-1,3-propanediol (MPO) modified azelaic acid and hexylene glycol copolyester (PHMAZ) plasticizers with varying contents were synthesized using a direct esterification melt polycondensation method, and their structures were characterized systematically. Analysis using infrared spectroscopy and nuclear magnetic resonance spectroscopy confirmed the synthesis of the designed copolyester structure. Gel permeation chromatography (GPC) tests indicated that the number average molecular weight of each copolyester sample ranged between 2000 and 3000. These copolyesters were used to plasticize polyvinyl chloride (PVC) resin, and the glass transition temperature of the plasticized PVC samples was tested using a differential scanning calorimeter (DSC). Further characterization of the plasticizing effects was conducted using an electronic universal testing machine. The research results showed that as the content of MPO increased, the plasticizing effect of the copolyester initially increased and then decreased. Specifically, the copolyester containing 45% MPO, PHMAZ-45, demonstrated the best plasticizing effect on PVC, with the glass transition temperature of the plasticized PVC system around -35 °C, elongation at break at 908.4%, and a plasticizing efficiency of 254.5%. Additionally, this new type of copolyester plasticizer uses bio-based raw materials, exhibits excellent plasticizing effects, and the preparation process is stable and controllable. It holds promising potential to replace traditional volatile and toxic phthalate esters, presenting significant industrial application value. Copolyester ; Plasticizer ; Azelaic acid ; Materials science ; Organic chemistry ; Chemistry ; Chemical engineering ; Polymer science ; Polymer chemistry ; Polyester ; Engineering Polymer Science and PVC ; biodegradable polymer synthesis and properties ; Chemistry and Chemical Engineering
Authors: Qianqian Zhang | Zhiyi Wang | Shien Shen | Junzhe Wang | Jun Cao | Yong‐Qiang Deng | He Meng | Lin Ma
Source: Frontiers in Cellular and Infection Microbiology (review, 2024-11-01)
Field: Materials Science — Materials Chemistry

Integrating enzyme-nanoparticles bring new prospects for the diagnosis and treatment of immune dysregulation in periodontitis Enzymes play a significant role in mediating inflammatory and immune responses in periodontitis. Effective diagnosis, timely treatment, and continuous management of periodontal enzymes are essential to prevent undesirable consequences; however, this remains a significant challenge. Nanoparticles (NPs) have attracted significant attention in biomedicine because of their advantageous nanosized effects. NPs are conjugated with specific enzyme substrates at responsive sites that are triggered by periodontitis enzyme biomarkers, leading to functional or characteristic changes. In contrast, NPs with enzyme-mimetic activities exhibit catalytic activity, effectively destroying pathogenic biofilms and modulating the immune response in periodontitis. The unique properties of enzyme-targeting NPs have enabled the development of biosensors and fluorescent probes capable of identifying enzyme biomarkers associated with periodontitis. Enzyme-responsive and enzyme-mimetic NPs both exert therapeutic applications in the treatment of periodontitis. In this review, we provide a comprehensive overview of the enzymes associated with periodontitis, the mechanisms of enzyme-responsive and enzyme-mimetic NPs, recent advancements in the use of NPs for detecting these enzymes, and the therapeutic applications of NPs in targeting or mimicking enzyme functions. We also discuss the challenges and prospects of using NPs in the diagnosis and treatment of periodontitis. Periodontitis ; Immune system ; Enzyme ; Chemistry ; Medicine ; Biology ; Immunology ; Biochemistry ; Dentistry Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Oral microbiology and periodontitis research
Authors: Abdullah Alqahtani
Source: Sustainability (article, 2024-02-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Single Hidden Layer Intelligent Approach to Modeling Relative Cooling Power of Rare-Earth-Transition-Metal-Based Refrigerants for Sustainable Magnetic Refrigeration Application Solid-state magnetocaloric-based magnetic refrigeration offers green and sustainable refrigeration with improved efficiency, compactness and environmental friendliness compared with commercialized gas compression refrigeration systems. Relative cooling power (RCP) plays a significant role in the candidature of any magnetic material refrigerants in this application, while the tunable physical and magnetic properties of rare-earth-transition-metal-based materials strengthen the potential of these materials to be used in a cooling system. This work develops single hidden layer (SIL) extreme learning machine intelligent models for predicting the RCP of rare-earth-transition-metal-based magnetocaloric compounds using elemental constituent ionic radii (IR) and maximum magnetic entropy change (EC) descriptors. The developed model based on the sine (SN) activation function with ionic radii (IR) descriptors (SN-SIL-IR) shows superior performance over the sigmoid (SG) activation function-based model, represented as SG-SIL-IR, with performance improvements of 71.86% and 69.55% determined using the mean absolute error (MAE) and root mean square error (RMSE), respectively, upon testing rare-earth-transition-metal-based magnetocaloric compounds. The developed SN-SIL-IR further outperforms the SN-SIL-EC and SG-SIL-EC models which employed maximum magnetic entropy change (EC) descriptors with improvements of 45.74% and 24.79%, respectively, on the basis of MAE performance assessment parameters. Estimates of the developed model agree well with the measured values. The dependence of the RCP on an applied magnetic field for various classes of rare-earth-transition-metal-based magnetocaloric compounds is established using a developed SN-SIL-IR model. The improved precision of the developed SN-SIL-IR model, coupled with ease of its descriptors, will strengthen and facilitate the comprehensive exploration of rare-earth-transition-metal-based magnetocaloric compounds for their practical implementation as magnetic refrigerants for promoting a sustainable system of refrigeration that is known to be efficient and environmentally friendly. Magnetic refrigeration ; Refrigeration ; Mean squared error ; Refrigerant ; Thermodynamics ; Materials science ; Cooling capacity ; Ionic radius ; Magnetic field ; Chemistry ; Mathematics ; Magnetization ; Physics ; Ion ; Statistics Magnetic and transport properties of perovskites and related materials ; Advanced Thermoelectric Materials and Devices ; Machine Learning and ELM
Authors: Arslan Kaptan | Fuat Kartal
Source: European Mechanical Science (article, 2024-06-07)
Field: Materials Science — Biomaterials

Advancements in polylactic acid research: From material properties to sustainable applications This review article provides a comprehensive examination of the latest advancements in the research and development of Polylactic Acid (PLA) and its composites, with a focus on enhancing material properties and exploring sustainable applications. As a biodegradable and bio-base polymer, PLA has emerged as a promising alternative to conventional petroleum-based plastics across various industries, including packaging, 3D printing, and biomedical fields. The review delves into studies investigating the effects of environmental conditions on PLA’s hydrolytic stability and structural integrity, as well as the benefits of blending PLA with other biopolymers to improve its mechanical properties. It also covers research on optimizing three dimensional printing parameters for PLA, underscoring the importance of raster orientation and print layer thickness in achieving desired mechanical strength and object durability. Additionally, the incorporation of nanofillers and copolymers is discussed as a strategy for enhancing PLA’s moisture resistance and overall performance. By summarizing key findings from a wide range of studies, this article aims to shed light on the significant progress made in PLA research, while pointing out future research directions to resolve existing limitations and fully capitalize on PLA’s potential as a green material solution. To better cater to the needs of design engineers, this review highlights how advancements in PLA research can be directly applied to improve product design and functionality. Specifically, it discusses the enhanced mechanical properties, sustainability benefits, and versatility of PLA in various industrial applications, providing engineers with a deeper understanding of how to utilize PLA in eco-friendly design solutions. Polylactic acid ; Sustainability ; Materials science ; Systems engineering ; Nanotechnology ; Construction engineering ; Computer science ; Process engineering ; Manufacturing engineering ; Engineering ; Polymer ; Composite material biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies ; Bone Tissue Engineering Materials
Authors: Moritz Bensberg | Markus Reiher
Source: The Journal of Physical Chemistry A (article, 2024-05-24)
Field: Materials Science — Materials Chemistry

Uncertainty-Aware First-Principles Exploration of Chemical Reaction Networks Exploring large chemical reaction networks with automated exploration approaches and accurate quantum chemical methods can require prohibitively large computational resources. Here, we present an automated exploration approach that focuses on the kinetically relevant part of the reaction network by interweaving (i) large-scale exploration of chemical reactions, (ii) identification of kinetically relevant parts of the reaction network through microkinetic modeling, (iii) quantification and propagation of uncertainties, and (iv) reaction network refinement. Such an uncertainty-aware exploration of kinetically relevant parts of a reaction network with automated accuracy improvement has not been demonstrated before in a fully quantum mechanical approach. Uncertainties are identified by local or global sensitivity analysis. The network is refined in a rolling fashion during the exploration. Moreover, the uncertainties are considered during kinetically steering of a rolling reaction network exploration. We demonstrate our approach for Eschenmoser-Claisen rearrangement reactions. The sensitivity analysis identifies that only a small number of reactions and compounds are essential for describing the kinetics reliably, resulting in efficient explorations without sacrificing accuracy and without requiring prior knowledge about the chemistry unfolding. Computer science ; Quantum chemical ; Sensitivity (control systems) ; Chemical reaction ; Identification (biology) ; Chemical kinetics ; Quantum ; Biochemical engineering ; Reaction rate ; Chemistry ; Biological system ; Computational chemistry ; Kinetics ; Molecule ; Physics ; Engineering ; Catalysis ; Organic chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Shengtao Zhang | Lida Shen | Pengyue Xu | Jiali Yang | P. A. Song | Lifang Li | Yan Liu | Yongmin Zhang | Shaoping Wu
Source: European Journal of Medicinal Chemistry (review, 2024-10-01)
Field: Materials Science — Materials Chemistry

Advancements of carbon dots: From the perspective of medicinal chemistry Nanotechnology ; Chemistry ; Photothermal therapy ; Materials science Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Mamookho Elizabeth Makhatha | Patrick Ehi Imoisili | Tien‐Chien Jen
Source: Polymer Bulletin (article, 2024-11-19)
Field: Materials Science — Polymers and Plastics

Crystallographic, macromolecular, thermal, and mechanical properties of Bambusa balcooa fibers: effect of two-step chemical modification Abstract Natural fibers (NFs) are becoming more and more interesting to research, because of their numerous benefits, sensitivity, biodegradability, and capacity to provide sustainable products that encourage technological innovation and a variety of industrial applications. In this study, a two-step treatment approach was adopted to chemically modify NF obtained from Bambusa balcooa . First ethanol (C 2 H 6 O) was utilized for pre-treatment, followed by potassium permanganate (KMnO 4 )-acetone solution at different concentration and treatment durations. The influence of this modification on the crystallographic, thermal, macromolecular, morphological, and mechanical properties of the B. balcooa fibers (BFs) were assessed using X-ray diffraction (XRD), thermogravimetric analysis (TGA), Fourier transform infrared (FTIR), scanning electron microscopy (SEM), and mechanical characterization using both treated and untreated BF. The XRD analysis revealed notable alterations in the crystalline properties of the fiber. FTIR analysis confirmed that wax, hemicellulose, and lignin had been partially eliminated. The findings of the TGA investigation showed that the modified BF could be processed with polymers at low temperatures. Under ideal circumstances, the treated single BF tensile strength increased, and SEM morphology indicated that uniform surface roughness had been attained. This study demonstrated that two-step treatment of BF has the prospective of been used as reinforcement in a range of bio-composites for certain industrial and innovative uses under the right treatment conditions. Thermogravimetric analysis ; Fourier transform infrared spectroscopy ; Materials science ; Chemical engineering ; Hemicellulose ; Ultimate tensile strength ; Wax ; Scanning electron microscope ; Fiber ; Polymer ; Composite material ; Cellulose Natural Fiber Reinforced Composites ; Advanced Cellulose Research Studies ; Bamboo properties and applications