jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Saeed Asadikouhanjani | Ali Zolfagharian | Mahdi Bodaghi
Source: Advanced Engineering Materials (article, 2024-01-25)
Field: Materials Science — Materials Chemistry

Design and Fabrication of Microarchitected Thermoelectric Generators: Prospects and Challenges Solid‐state devices called thermoelectric generators (TEGs) can convert waste heat from production into electrical power. For emerging devices like thermally integrated energy‐autonomous devices, medicinal equipment, and Internet of Things, μ‐TEGs are essential because they can produce power even from minor temperature gradients. A review of the history and state‐of‐the‐art of μ‐TEGs is provided in this article. In addition, it concentrates on highly effective approaches for achieving high‐performance miniature vertical thermoelectric (TE) devices. Design and optimizing methodologies for vertical μ‐TEGs are also investigated since their output power, efficiency, and integrity are critical to the architecture. Improving electrical and mechanical performance may be achieved via optimization methods, including multiobjective and finite‐dimensional optimization in three dimensions (3D). Additionally, the idea and latest advancements of employing the 3D microadditive manufacturing (micro‐AM) technique for producing μ‐TEGs are discussed, along with their advantages and disadvantages. The concept of “microarchitected TEGs” as opposed to “μ‐TEGs” is provided by the new paradigm of digital AM and architected material concept, which also broadens the scope of material adaptability and innovative structural design. The difficulties experienced are summed up when increasing the output power of μ‐TEG and the prediction of future trends is the final step. Materials science ; Fabrication ; Thermoelectric effect ; Engineering physics ; Thermoelectric generator ; Thermoelectric materials ; Nanotechnology ; Systems engineering ; Mechanical engineering ; Engineering ; Thermal conductivity ; Composite material ; Thermodynamics ; Physics Advanced Thermoelectric Materials and Devices ; Innovative Energy Harvesting Technologies ; Thermal properties of materials
Authors: Theodor Stern
Source: Molecules (article, 2024-03-22)
Field: Materials Science — Polymers and Plastics

Single-Step Synthesis and Characterization of Non-Linear Tough and Strong Segmented Polyurethane Elastomer Consisting of Very Short Hard and Soft Segments and Hierarchical Side-Reacted Networks and Single-Step Synthesis of Hierarchical Hyper-Branched Polyurethane Polyurethane elastomers are among the most versatile classes of industrial polymers-typically achieved through a two-step synthesis of segmented block copolymers, comprising very long and soft segments that provide elasticity and significantly long and hard segments that provide strength. The present research focused on the design of a single-step synthesis of a new segmented polyurethane consisting of very short soft and hard segments, crosslinked by preferentially side-reacted hierarchical tertiary oligo-uret network structures, thus exhibiting significant strength, elasticity, and toughness. Despite the theoretically linear structure, both FTIR and solid-state <sup>13</sup>C NMR spectroscopy analyses indicated the quasi-equal presence of urethane groups and tertiary oligo-uret structures in the resulting polymer, indicating a preferential consecutive side reaction mechanism. Thermal analysis indicated the significant crystallization of soft segments consisting of only four ethylene oxide units, which was, hereby, demonstrated to occur via an extended chain mechanism. Tensile mechanical properties included significant strength, elasticity, and toughness. Increasing the soft segment length led to a decreased tertiary oligo-uret secondary crosslinking efficacy. The preferential hierarchical side reaction mechanism was, hereby, further confirmed through the synthesis of a completely new type of hyper-branched polymer via diisocyanate and a mono-hydroxy-terminated reagent. The structure-property relations and reaction mechanisms demonstrated in the present research can facilitate the design of new polyurethanes of enhanced performance and processing efficacy for a variety of novel applications. Polyurethane ; Materials science ; Elastomer ; Toughness ; Ultimate tensile strength ; Polymer ; Side chain ; Composite material ; Fourier transform infrared spectroscopy ; Elasticity (physics) ; Polymer chemistry ; Chemical engineering Polymer composites and self-healing ; Synthetic Organic Chemistry Methods ; Polymer Nanocomposites and Properties
Authors: Carolina Cifuentes‐Jiménez | María Victoria Bolaños-Carmona | Tattiana Enrich Essvein | Alejandro B. Rodríguez‐Navarro | Santiago González‐López | Mônica Yamauti | Pedro Álvarez‐Lloret
Source: International Journal of Biological Macromolecules (article, 2024-04-17)
Field: Materials Science — Materials Chemistry

Green synthesis of chitosan- and fluoride-functionalized silver nanoparticles using Camellia sinensis: Characterization and dental applications The development of new biocompatible and eco-friendly materials is essential for the future of dental practice, especially for the management of dental caries. In this study, a novel and simple method was applied for the green synthesis of silver nanoparticles (AgNPs) from the aqueous extract of Camellia sinensis (WT) and functionalized with chitosan (CHS) and NaF. The effects of WT_AgNPs application on demineralized dentin were evaluated for potential dental applications. The WT_AgNPs showed molecular groups related to organic compounds, potentially acting as reducing and capping agents. All AgNPs presented spherical shapes with crystal sizes of approximately 20 nm. Forty human molars were assigned to control: sound (SD) and demineralised dentine (DD), and experimental groups: WT_AgNPs, WT_AgNPs_NaF, and WT_AgNPs_CHS. Then, the NPs were applied to DD to evaluate the chemical, crystallographic, and microstructural characteristics of treated-dentine. In addition, a three-point bending test was employed to assess mechanical response. The application of WT_AgNPs indicated a higher mineralisation degree and crystallites sizes of hydroxyapatite than the DD group. SEM images showed that WT_AgNPs presented different degrees of aggregation and distribution patterns. The dentine flexural strength was significantly increased in all WT_AgNPs. The application of WT_AgNPs demonstrated remineralising and strengthening potential on demineralised dentine. Silver nanoparticle ; Nuclear chemistry ; Chemistry ; Dentin ; Molar ; Camellia sinensis ; Flexural strength ; Chitosan ; Nanoparticle ; Dentistry ; Chemical engineering ; Nanotechnology ; Materials science ; Composite material ; Organic chemistry ; Botany Nanoparticles: synthesis and applications ; Mercury impact and mitigation studies ; Heavy Metal Exposure and Toxicity
Authors: Stephen K. Wilke | Chris J. Benmore | Oliver L. G. Alderman | Ganesh Sivaraman | Matthew Ruehl | Krista L. Hawthorne | Anthony Tamalonis | David A. Andersson | Mark A. Williamson | Richárd Wéber
Source: Nature Materials (article, 2024-04-26)
Field: Materials Science — Materials Chemistry

Plutonium oxide melt structure and covalency Plutonium ; Oxide ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Metallurgy ; Radiochemistry Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Radioactive element chemistry and processing
Authors: Fraser King | Miroslav Kolàř | Scott Briggs | Mehran Behazin | Peter Keech | Nikitas Diomidis
Source: Corrosion and Materials Degradation (article, 2024-03-28)
Field: Materials Science — Metals and Alloys

Review of the Modelling of Corrosion Processes and Lifetime Prediction for HLW/SF Containers—Part 1: Process Models The disposal of high-level radioactive waste (HLW) and spent nuclear fuel (SF) presents a unique challenge for the prediction of the long-term performance of corrodible structures since HLW/SF containers are expected, in some cases, to have lifetimes of one million years or longer. Various empirical and deterministic models have been developed over the past 45 years for making predictions of long-term corrosion behaviour, including models for uniform and localised corrosion, environmentally assisted cracking, microbiologically influenced corrosion, and radiation-induced corrosion. More recently, fracture-mechanics-based approaches have been developed to account for joint mechanical–corrosion degradation modes. Regardless of whether empirical or deterministic models are used, it is essential to be able to demonstrate a thorough mechanistic understanding of the corrosion processes involved. In addition to process models focused on specific corrosion mechanisms, there is also a need for performance-assessment models as part of the overall demonstration of the safety of a deep geological repository. Performance-assessment models are discussed in Part 2 of this review. Corrosion ; Process (computing) ; Nuclear engineering ; Process engineering ; Metallurgy ; Materials science ; Computer science ; Engineering ; Programming language Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability
Authors: Meili Liu | Luis Ruiz Pestana
Source: npj Materials Degradation (article, 2024-03-15)
Field: Materials Science — Ceramics and Composites

Mechanisms and energetics of calcium aluminosilicate glass dissolution through ab initio molecular dynamics-metadynamics simulations Abstract The dissolution of silicate glasses has implications in diverse fields ranging from the immobilization of radioactive waste to the development of sustainable alternatives to Portland cement. Here, we used ab initio molecular dynamics simulations biased with well-tempered metadynamics to study Si-O-T bridge dissociation in calcium aluminosilicate glasses, crucial for understanding their dissolution. In a departure from the conventional Michalske-Freiman model, our findings reveal a nucleophilic substitution reaction mechanism characterized by a short-lived, 5-fold coordinated Si intermediate or transition state, depending on the Si bridge coordination, with a near-trigonal bipyramidal geometry. We find that the reorganization required for reaching this state causes the activation energy barriers to be dependent on the Si bridge coordination, with Si Q 3 species serving as the rate-limiting step in the dissolution reaction. Our findings not only challenge long-standing theoretical models but also pave the way for more accurate and comprehensive frameworks for understanding the dissolution of silicate glasses in various applications. Metadynamics ; Energetics ; Molecular dynamics ; Aluminosilicate ; Ab initio ; Dissolution ; Calcium aluminosilicate ; Computational chemistry ; Ab initio quantum chemistry methods ; Chemical physics ; Chemistry ; Materials science ; Physical chemistry ; Thermodynamics ; Catalysis ; Physics ; Organic chemistry ; Molecule Glass properties and applications ; Nuclear materials and radiation effects ; Advanced ceramic materials synthesis
Authors: Lanh Trinh | Fei Wang | Kaustubh Bawane | Khalid Hattar | Zilong Hua | Linu Malakkal | Lingfeng He | Luke Wadle | Yongfeng Lu | Bai Cui
Source: Journal of Applied Physics (article, 2024-05-22)
Field: Materials Science — Materials Chemistry

Compositionally complex carbide ceramics: A perspective on irradiation damage Extensive experimental and computational studies have demonstrated outstanding physical and chemical properties of the novel materials of compositionally complex carbides (CCCs), enabling their promising applications in advanced fission and fusion energy systems. This perspective provides a comprehensive overview of radiation damage behavior reported in the literature to understand the fundamental mechanisms related to the impact of multi-principal metal components on phase stability, irradiation-induced defect clusters, irradiation hardening, and thermal conductivity of compositionally complex carbides. Several future research directions are recommended to critically evaluate the feasibility of designing and developing new ceramic materials for extreme environments using the transformative “multi-principal component” concept. Compared to the existing materials for nuclear applications including stainless steels, nickel alloys, ZrC, SiC, and potentially high-entropy alloys, as well as certain other compositionally complex ceramic families. CCCs appear to be more resistant to amorphization, growth of irradiation defect clusters, and void swelling. Materials science ; Ceramic ; Carbide ; Irradiation ; Hardening (computing) ; High entropy alloys ; Fission ; Metallurgy ; Composite material ; Microstructure ; Neutron ; Nuclear physics Nuclear Materials and Properties ; Nuclear materials and radiation effects ; Advanced materials and composites
Authors: Saloni Sharma | Rajesh Kumar | Ram Manohar Yadav
Source: Nanoscale Advances (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Polyacrylonitrile as a versatile matrix for gold nanoparticle-based SERS substrates As an effective and ultrasensitive molecule detection technique, surface-enhanced Raman spectroscopy (SERS) needs efficient and highly responsive substrates to further enhance its sensitivity and utility. In this work, the preparation and characterisation of polyacrylonitrile/gold nanoparticle (PAN/AuNPs) composite porous films have been described for SERS-based detection of methylene blue (MB) dye. The PAN/AuNPs composite films were prepared with a simple dip coating technique, yielding a highly porous structure with uniformly dispersed Au nanoparticles (AuNPs). Scanning electron microscopy (SEM) revealed a linked pore network within the films. In X-ray diffraction (XRD), the characteristic crystal peak of AuNP clusters was observed, proving the presence of AuNPs in the composite. UV-vis absorption spectra also indicated the existence of the AuNPs. The methylene blue (MB) dye has been detected using PAN/AuNPs composite SERS substrates. These substrates showed excellent sensitivity by detecting 50 nM dye concentration and enhancing the Raman peak intensity at 1622 cm<sup>-1</sup>. The SERS enhancement factor (EF) for MB detection was determined to be around 10<sup>6</sup>, demonstrating the remarkable sensitivity of the PAN/AuNPs composite porous films. The findings demonstrate the enormous potential of PAN/AuNPs composite porous films as reliable SERS substrates, displaying their efficacy in detecting trace levels of analytes in chemical and biological sensing applications. Polyacrylonitrile ; Surface-enhanced Raman spectroscopy ; Colloidal gold ; Nanotechnology ; Raman spectroscopy ; Materials science ; Nanoparticle ; Matrix (chemical analysis) ; Molecule ; Chemistry ; Raman scattering ; Polymer ; Optics ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Biosensors and Analytical Detection
Authors: Aysha Bukhari | Irfan Ijaz | Ammara Nazir | Sajjad Hussain | Hina Zain | Ezaz Gilani | Ahmad A. lfseisi | Hijaz Ahmad
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Functionalization of <i>Shorea faguetiana</i> biochar using Fe<sub>2</sub>O<sub>3</sub> nanoparticles and MXene for rapid removal of methyl blue and lead from both single and binary systems The synthesis of polymeric magnetic composites is a promising strategy for the rapid and efficient treatment of wastewater. Lead and methyl blue are extremely hazardous to living organisms. The sorption of Pb<sup>2+</sup> and the dye methyl blue (MB) by biochar is an ecologically sustainable method to remediate this type of water pollution. We functionalized <i>Shorea faguetiana</i> biochar with Fe<sub>2</sub>O<sub>3</sub> and MXene, resulting in Fe<sub>2</sub>O<sub>3</sub>/BC/MXene composites with an efficient, rapid, and selective adsorption performance. Based on X-ray photoelectron and Fourier transform infrared spectrometry, we found that the Fe<sub>2</sub>O<sub>3</sub>/BC/MXene composites had an increased number of surface functional groups (F<sup>-</sup>, C[double bond, length as m-dash]O, CN, NH, and OH<sup>-</sup>) compared with the original biochar. The batch sorption findings showed that the maximum sorption capacities for Pb<sup>2+</sup> and MB at 293 K were 882.76 and 758.03 mg g<sup>-1</sup>, respectively. The sorption phenomena obeyed a pseudo-second-order (<i>R</i><sup>2</sup> = 1) model and the Langmuir isotherm. There was no competition between MB and Pb<sup>2+</sup> in binary solutions, indicating that MB and Pb<sup>2+</sup> did not influence each other as a result of their different adsorption mechanisms (electrostatic interaction for Pb<sup>2+</sup> and hydrogen bonding for MB). This illustrates monolayer sorption on the Fe<sub>2</sub>O<sub>3</sub>/BC/MXene composite governed by chemical adsorption. Thermodynamic investigations indicated that the sorption process was spontaneous and exothermic at 293-313 K, suggesting that it is feasible for practical applications. Fe<sub>2</sub>O<sub>3</sub>/BC/MXene can selectively adsorb Pb<sup>2+</sup> ions and MB from wastewater containing multiple interfering metal ions. The sorption capacities were still high after five reusability experiments. This work provides a novel Fe<sub>2</sub>O<sub>3</sub>/BC/MXene composite for the rapid and efficient removal of Pb<sup>2+</sup> and MB. Biochar ; Adsorption ; Surface modification ; Shorea robusta ; Chemistry ; Nanoparticle ; Nuclear chemistry ; Materials science ; Nanotechnology ; Organic chemistry ; Pyrolysis ; Botany Nanomaterials for catalytic reactions ; MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications
Authors: Christian Ebere Enyoh | Tochukwu Oluwatosin Maduka | Miho Suzuki | Senlin Lü | Qingyue Wang
Source: Journal of Xenobiotics (article, 2024-11-14)
Field: Materials Science — Materials Chemistry

Thermoanalytical and Kinetic Studies for the Thermal Stability of Emerging Pharmaceutical Pollutants Under Different Heating Rates Emerging pharmaceutical pollutants like ciprofloxacin (CIP) and ibuprofen (IBU) are frequently detected in aquatic environments, posing risks to ecosystems and human health. Since pollutants rarely exist alone in the environment, understanding the thermal stability and degradation kinetics of these compounds, especially in mixtures, is crucial for developing effective removal strategies. This study therefore investigates the thermal stability and degradation kinetics of CIP and IBU, under different heating rates. Thermogravimetric analysis (TGA) and differential thermal analysis (DTA) were employed to examine the thermal behavior of these compounds individually and in mixture (CIP + IBU) at heating rates of 10, 20, and 30 °C/min. The kinetics of thermal degradation were analyzed using both model-fitting (Coats-Redfern (CR)) and model-free (Kissinger-Akahira-Sunose (KAS), Flynn-Wall-Ozawa (FWO), and Friedman (FR)) methods. The results showed distinct degradation patterns, with CIP decomposing between 280 and 550 °C and IBU between 152 and 350 °C, while the mixture exhibited multistep decomposition in the 157-500 °C range. The CR model indicated first-order kinetics as a better fit for the degradation (except for IBU). Furthermore, CIP exhibits higher thermal stability and activation energy compared to IBU, with the KAS model yielding activation energies of 58.09 kJ/mol for CIP, 11.37 kJ/mol for IBU, and 41.09 kJ/mol for CIP + IBU mixture. The CIP + IBU mixture generally showed intermediate thermal properties, suggesting synergistic and antagonistic interactions between the compounds. Thermodynamic parameters (Δ<i>H</i>°, Δ<i>G</i>°, Δ<i>S</i>°) were calculated, revealing non-spontaneous, endothermic processes for all samples (except in the FWO method) with a decrease in molecular disorder and positive Δ<i>G</i>° values across all models and heating rates. The study found that higher heating rates led to less thermodynamically favorable conditions for degradation. These findings provide important information concerning the thermal behavior of these pharmaceutical pollutants, which can inform strategies for their removal from the environment and the development of more effective waste-treatment processes. Kinetics ; Thermogravimetric analysis ; Endothermic process ; Thermal stability ; Degradation (telecommunications) ; Activation energy ; Thermal decomposition ; Decomposition ; Pollutant ; Chemistry ; Chemical engineering ; Materials science ; Nuclear chemistry ; Environmental chemistry ; Physical chemistry ; Organic chemistry ; Adsorption Thermal and Kinetic Analysis ; Pharmaceutical and Antibiotic Environmental Impacts ; Chemistry and Chemical Engineering
Authors: Keith T. Butler | Kamal Choudhary | Gábor Cśanyi | Alex M. Ganose | Sergei V. Kalinin | Dane Morgan
Source: npj Computational Materials (article, 2024-10-01)
Field: Materials Science — Materials Chemistry

Setting standards for data driven materials science Acknowledgements: Certain commercial equipment, instruments, software, or materials are identified in this paper in order to specify the experimental procedure adequately. Such identifications are not intended to imply recommendation or endorsement by NIST, nor are they intended to imply that the materials or equipment identified are necessarily the best available for the purpose. The opinions stated are those of the author and do not represent an official position of NIST or the U S Government. Data science ; Computer science Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Advanced Materials Characterization Techniques
Authors: Elisa Roldán | Neil D. Reeves | Glen Cooper | Kirstie Andrews
Source: Scientific Reports (article, 2024-09-09)
Field: Materials Science — Biomaterials

Machine learning to predict morphology, topography and mechanical properties of sustainable gelatin-based electrospun scaffolds Electrospinning is an outstanding manufacturing technique for producing nano-micro-scaled fibrous scaffolds comparable to biological tissues. However, the solvents used are normally hazardous for the health and the environment, which compromises the sustainability of the process and the industrial scaling. This novel study compares different machine learning models to predict how green solvents affect the morphology, topography and mechanical properties of gelatin-based scaffolds. Gelatin-based scaffolds were produced with different concentrations of distillate water (dH<sub>2</sub>O), acetic acid (HAc) and dimethyl sulfoxide (DMSO). 2214 observations, 12 machine learning approaches, including Generalised Linear Models, Generalised Additive Models, Generalised Additive Models for Location, Scale and Shape (GAMLSS), Decision Trees, Random Forest, Support Vector Machine and Artificial Neural Network, and a total of 72 models were developed to predict diameter of the fibres, inter-fibre separation, roughness, ultimate tensile strength, Young's modulus and strain at break. The best GAMLSS models improved the performance of R<sup>2</sup> with respect to the popular regression models by 6.868%, and the MAPE was improved by 21.16%. HAc highly influenced the morphology and topography; however, the importance of DMSO was higher in the mechanical properties. The addition of the morphological properties as covariates in the topographic and mechanical models enhanced their understanding. Gelatin ; Ultimate tensile strength ; Support vector machine ; Machine learning ; Materials science ; Linear regression ; Biological system ; Computer science ; Artificial intelligence ; Composite material ; Chemistry Electrospun Nanofibers in Biomedical Applications ; Additive Manufacturing and 3D Printing Technologies ; Bone Tissue Engineering Materials