jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Uma M. Reddy | Parasuraman Swaminathan | CH Vijendar Reddy | Sorabh Lakhanpal | Lalit Kumar Tyagi | Muntadar Muhsen | Irfan Khan
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Use of silica fume as a replacement of cement in the concrete Over the past 30 years, significant advancements have been made in enhancing the capabilities of concrete as a construction material, with a focus on high-strength concrete applications using Silica Fume (SF). Global interest in SF as a pozzolanic admixture has surged owing to its ability to enhance concrete properties when used at specific percentages. This study examined the effect of addition of SF in concrete mixes. The performance of concrete in corrosive environment is most important and it can be enhanced by the addition of SF. For strength and longevity, hight strength concrete is required. In this study, concrete was prepared with varying proportions of silica fume (5, 10, and 15% by aggregate volume). The specimens were tested to evaluate their strength. The cubes and beams were casted, cured and tested on universal testing machine. The findings showed that both the compressive and flexural strengths were improved by the addition of silica fume. The mechanical and durability properties of concrete are significantly enhanced by the incorporation of silica fume. The findings of this study are helpful for construction industry in the use of silica fume as an economical choice for the enhancement of strength. Silica fume ; Cement ; Forensic engineering ; Waste management ; Metallurgy ; Materials science ; Engineering Magnesium Oxide Properties and Applications ; Concrete and Cement Materials Research ; Building materials and conservation
Authors: Muhamad Jalu Purnomo | Yosi Febrita | Okto Dinaryanto | Wojciech Gierlotka | Ing‐Song Yu
Source: Molecules (article, 2024-03-15)
Field: Materials Science — Materials Chemistry

The Stability Prediction and Epitaxial Growth of Boron Nitride Nanodots on Different Substrates Boron nitride (BN) is a wide-bandgap material for various applications in modern nanotechnologies. In the technology of material science, computational calculations are prerequisites for experimental works, enabling precise property prediction and guidance. First-principles methods such as density functional theory (DFT) are capable of capturing the accurate physical properties of materials. However, they are limited to very small nanoparticle sizes (<2 nm in diameter) due to their computational costs. In this study, we present, for the first time, an important computational approach to DFT calculations for BN materials deposited on different substrates. In particular, we predict the total energy and cohesive energy of a variety of face-centered cubic (FCC) and hexagonal close-packed (HCP) boron nitrides on different substrates (Ni, MoS<sub>2</sub>, and Al<sub>2</sub>O<sub>3</sub>). Hexagonal boron nitride (h-BN) is the most stable phase according to our DFT calculation of cohesive energy. Moreover, an experimental validation equipped with a molecular beam epitaxy system for the epitaxial growth of h-BN nanodots on Ni and MoS<sub>2</sub> substrates is proposed to confirm the results of the DFT calculations in this report. Nanodot ; Materials science ; Boron nitride ; Density functional theory ; Epitaxy ; Nanotechnology ; Nitride ; Nanoparticle ; Hexagonal boron nitride ; Band gap ; Molecular beam epitaxy ; Phase (matter) ; Boron ; Optoelectronics ; Computational chemistry ; Layer (electronics) ; Chemistry ; Graphene Graphene research and applications ; Thermal properties of materials ; Boron and Carbon Nanomaterials Research
Authors: Dirk Lützenkirchen−Hecht | Kai Yuan | Franz Eckelt | Frederic Braun | Lukas Voss | Longbin Li | Xiannong Tang | Xiaodong Zhuang | Yiwang Chen
Source: physica status solidi (a) (article, 2024-11-06)
Field: Materials Science — Materials Chemistry

Investigation of Single Atom Catalysts by X‐Ray Absorption Spectroscopy Recently, Pt‐free and highly efficient, nanostructured M–N–C catalysts employing earth‐abundant metals (M = Fe, Co, Ni, Mn, Cu, etc.) have been recognized as a very promising alternative to noble metal (in particular platinum)‐ based oxygen reduction reaction materials. Structural engineering of the M–N–C catalysts is expected to further boost their catalytic performance, and thus, intense efforts are currently ongoing. Herein, a report is prepared on X‐ray absorption fine structure (EXAFS) studies of different carbon‐based catalyst materials. EXAFS with its intrinsic sensitivity toward the local atomic arrangement around the X‐ray absorbing element allows to characterize isolated, active single‐atom transition metal centers and their atomic environments. In the case of Co and Fe, the analysis suggests in particular asymmetric, penta‐coordinated Co‐N5 and dual‐coordinated Fe–N–P sites. In both cases, a symmetric environment of the metals with only four nitrogen atoms appears to be unfavorable for the catalytic activity. In addition, for Fe–N4 centers embedded in a graphene host matrix, the EXAFS analysis allows to precisely determine the atomic arrangement around the iron atom, and thereby the geometry of the catalytic site. A discussion will be done on how EXAFS investigations can support the further development of single‐atom catalysts. Catalysis ; Spectroscopy ; Absorption (acoustics) ; Absorption spectroscopy ; Atom (system on chip) ; X-ray photoelectron spectroscopy ; X-ray ; Materials science ; X-ray absorption spectroscopy ; X-ray spectroscopy ; Analytical Chemistry (journal) ; Chemistry ; Crystallography ; Optics ; Physics ; Nuclear magnetic resonance ; Organic chemistry ; Computer science Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Aofei Li | Boxue Chang | Zhen Li | Biao Chen | Kaidi Ji | Yangshun Chen | S. L. Ou | Fengming Zhang | Jiaoning Wei | Yinlan Ruan
Source: Processes (article, 2024-04-12)
Field: Materials Science — Materials Chemistry

Automatic Control of Nucleation and Crystal Growth Using Online Raman Analyzer The accurate determination of crystal formation during crystallization is crucial for obtaining crystal products with consistent quality and quantity. In this study, we aimed to identify the feasibility of using Raman spectroscopy to monitor the crystal growth stage in the crystallization process using cephalosporin intermediate 7-ACT as an example molecule. By observing the changes in the characteristic peak of the 7-ACT crystal (504 cm−1) and the characteristic peak of the solvent acetonitrile (914 cm−1), a correlation between the crystal growth stage and the change in the Raman intensity of the crystal solution was discovered. The determination of the optimal starting time for the crystal growth stage through a Raman analyzer significantly improves the consistency of crystal product quality. This led to a fivefold reduction in the variation in the weight and water content of the final 7-ACT crystal products compared to those obtained via manual control. In addition, our experiments also indicated that Raman monitoring could be more efficient at enabling the chemical synthesis reaction to be completed compared to manual control. Thus, our work demonstrates the potential of Raman spectroscopy in the real-time control of chemical synthesis reactions and crystallization processes. Raman spectroscopy ; Crystallization ; Crystal (programming language) ; Crystal growth ; Nucleation ; Spectrum analyzer ; Materials science ; Analytical Chemistry (journal) ; Chemistry ; Crystallography ; Optics ; Computer science ; Organic chemistry ; Physics Crystallization and Solubility Studies ; Spectroscopy and Chemometric Analyses ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Oluwasegun J. Wahab | Lane A. Baker
Source: Faraday Discussions (article, 2024-10-15)
Field: Chemistry — Electrochemistry

Spiers Memorial Lecture: New horizons in nanoelectrochemistry This introductory lecture prefaces the 2024 New Horizons in Nanoelectrochemistry <i>Faraday Discussion</i>. A broad view of the previous Discussions related to nanoelectrochemistry is taken. Big ideas or concepts discussed at these previous meetings are identified, along with specific examples in each area. Closing comments aimed at a high level and related to where we are today and what is needed to continue to drive nanoelectrochemistry towards the horizon are considered. New horizons ; Faraday cage ; Mathematics education ; Psychology ; Physics ; Astronomy Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Nanopore and Nanochannel Transport Studies
Authors: Emanuela Sgreccia | Francia Sarhaly Gallardo Gonzalez | P. Prosposito | Luca Burratti | Michele Sisani | Maria Bastianini | Philippe Knauth | Maria Luisa Di Vona
Source: Preprints.org (preprint, 2024-05-13)
Field: Materials Science — Materials Chemistry

Heavy Metal Detection and Removal by Composite Carbon Quantum Dots/Ionomer Membranes Composite membranes formed by sulfonated poly(ether ether ketone) (SPEEK) with embedded carbon quantum dots (CQDs) were used for detection and removal of heavy metal ions, such as lead and cadmium, from water. SPEEK is responsible for the capture of heavy metals based on the cation exchange mechanism, while CQDs detect their contamination by exhibiting changes in fluorescence. Water-insoluble “red” carbon quantum dots (rCQDs) were synthesized from p-phenylenediamine so that their photoluminescence was shifted from that of the polymer matrix. CQDs and the composites were characterized by several techniques: FTIR, Raman, UV/VIS, photoluminescence, XPS spectroscopies and AFM microscopy. The heavy metal ion concentration was analyzed by inductively coupled plasma–optical emission spectroscopy (ICP-OES). The concentration ranges were 10.8 - 0.1 mM for Pb2+ and 10.0 - 0.27 mM for Cd2+. The composite achieved 100% removal efficiency for lead and cadmium if the concentration was below a half of the ion exchange capacity of SPEEK. The regeneration of membranes in 1 M NaCl was also studied. SPEEK/rCQDs showed a turn-off effect more pronounced for lead. A second order law was effective to describe the kinetics of the process. Ionomer ; Composite number ; Membrane ; Carbon quantum dots ; Quantum dot ; Metal ; Carbon fibers ; Materials science ; Nanotechnology ; Chemistry ; Composite material ; Metallurgy ; Polymer Carbon and Quantum Dots Applications ; Advanced biosensing and bioanalysis techniques ; Electrochemical sensors and biosensors
Authors: Zhixian Liang | Shanshan Jiang | Zihao Xie | Yongning Yi | Jingjing Jiang | Wei Wang | Huangang Shi | Lei Ge | Chao Su
Source: Nano Research (article, 2024-06-01)
Field: Materials Science — Materials Chemistry

<i>In-situ</i> assembled cobalt-free PSFNRu nanocomposites as bi-functional electrodes for direct ammonia symmetric solid oxide fuel cells Symmetric solid oxide fuel cells (SSOFCs) have gained significant attention owing to their cost-effective fabrication, superior thermomechanical compatibility, and enhanced long-term stability. Ammonia (NH<sub>3</sub>), an excellent hydrogen carrier, is a promising clean energy source with high energy density, easy transportation and storage. Notably, NH<sub>3</sub> contained only nitrogen and hydrogen, making it carbon-free. In this study, we synthesize the highly active symmetric electrode material Pr<sub>0.32</sub>Sr<sub>0.48</sub>Fe<sub>0.75</sub>Ni<sub>0.2</sub>Ru<sub>0.05</sub>O<sub>3−<i>δ</i></sub> (PSFNRu) by replacing partial Fe in Pr<sub>0.32</sub>Sr<sub>0.48</sub>Fe<sub>0.8</sub>Ni<sub>0.2</sub>O<sub>3−<i>δ</i></sub> (PSFN) with 5 mol% Ru. PSFNRu possesses a sufficient quantity of oxygen vacancies, with the capacity to <i>in-situ</i> exsolved alloy nanoparticles (ANPs) in a reducing atmosphere. This nanocomposite is found to promote electrochemical reactions. For example, at 800 °C, the SSOFC employing the PSFNRu electrode achieves a peak power density (PPD) of 736 mW·cm<sup>−2</sup> when using hydrogen (H<sub>2</sub>) as the fuel. Under NH<sub>3</sub> conditions, the cell delivers a PPD of 547 mW·cm<sup>−2</sup>, significantly surpassing the 462 mW·cm<sup>−2</sup> recorded for a comparable cell employing the PSFN electrode. The enhanced cell performance is mainly ascribed to Ru doping, which boosts the ORR activity and facilitates the <i>in-situ</i> exsolution of ANPs at the anode, increasing active sites and accelerating NH<sub>3</sub> decomposition. In addition, remarkable operational stability of the single cell (172 h under NH<sub>3</sub> fuel at 700 °C) is also demonstrated. These encouraging experimental results highlight the superiority of PSFNRu as the bi-functional electrodes for direct ammonia symmetric solid oxide fuel cells (DA-SSOFCs), and providing a potential and reliable pathway towards accelerating the development of DA-SSOFCs. Nanocomposite ; Cobalt ; In situ ; Cobalt oxide ; Electrode ; Oxide ; Ammonia ; Materials science ; Chemical engineering ; Fuel cells ; Nanotechnology ; Inorganic chemistry ; Chemistry ; Metallurgy ; Physical chemistry ; Organic chemistry Advancements in Solid Oxide Fuel Cells ; Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Source: Global NEST Journal (article, 2024-06-20)
Field: Materials Science — Materials Chemistry

Green, environmentally friendly synthesis of MnO Nanoparticles for corrosion inhibition in mild steel &lt;p&gt;This study uses green, environmentally friendly methods to synthesize manganese oxide nanoparticles (MnO-NPs) that can be applied on mild steel as a safe and eco-friendly material with corrosion inhibition attributes. Mukia madaraspatana leaf extract is effective in the green synthesis of Mno-NPs. Several critical parameters can influence the corrosion rate and inhibition efficiency of the MnO-NPs, including the dose of nanoparticles in parts per million (PPM), acid concentration, temperature, and exposure time. Response Surface Methodology-Box Behnken Design (RSM-BBD) was employed to optimize these parameters. An optimal dosage of 550 parts per million (ppm) of nanoparticles, an acid concentration of 0.9 M, a temperature of 37°C, and an exposure time of 3.2 hours resulted in an inhibition efficiency of 92.5%. It reduced the corrosion rate to 0.652 (mm/Y) in an independent validation run. These findings demonstrate that the environmentally friendly synthesized MnO-NPs have great potential as an anti-corrosive agent for mild steel.&lt;/p&gt; Environmentally friendly ; Corrosion ; Nanoparticle ; Metallurgy ; Chemical engineering ; Chemistry ; Materials science ; Nanotechnology ; Engineering Magnesium Oxide Properties and Applications
Authors: James King | Zhipeng Lin | Federica Zanca | Hui Luo | Linda Zhang | Patrick J. Cullen | Mohsen Danaie | Michael Hirscher | Simone Meloni | Alin M. Elena | Petra Ágota Szilágyi
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Controlling nanocluster growth through nanoconfinement: the effect of the number and nature of metal–organic framework functionalities Controlled nanocluster growth <i>via</i> nanoconfinement is an attractive approach as it allows for geometry control and potential surface-chemistry modification simultaneously. However, it is still not a straight-forward method and much of its success depends on the nature and possibly concentration of functionalities on the cavity walls that surround the clusters. To independently probe the effect of the nature and number of functional groups on the controlled Pd nanocluster growth within the pores of the metal-organic frameworks, Pd-laden UiO-66 analogues with mono- and bi-functionalised linkers of amino and methyl groups were successfully prepared and studied in a combined experimental-computational approach. The nature of the functional groups determines the strength of host-guest interactions, while the number of functional groups affects the extent of Pd loading. The interplay of these two effects means that for a successful Pd embedding, mono-functionalised host matrices are more favourable. Interestingly, in the context of the present and previous research, we find that host frameworks with functional groups displaying higher Lewis basicity are more successful at controlled Pd NC growth <i>via</i> nanoconfinement in MOFs. Nanotechnology ; Metal-organic framework ; Metal ; Materials science ; Chemical physics ; Chemistry ; Chemical engineering ; Organic chemistry ; Engineering ; Metallurgy ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Nanocluster Synthesis and Applications
Authors: Xi‐Yang Yu | Xue Su | Mengjia Xi | Zheng‐Qing Huang | Chun‐Ran Chang
Source: Chemistry - An Asian Journal (review, 2024-10-31)
Field: Chemistry — Organic Chemistry

Natural Surface Frustrated Lewis Pairs: The Concept and Beyond The reusable and separable surface frustrated Lewis pairs (SFLPs) open up a novel approach to efficient small-molecule activation and conversion in heterogeneous catalysis. However, SFLPs have only been reported on limited systems due to the difficulty in the design and synthesis process. The inherent Lewis pairs on various solid materials offer promising opportunities for finding natural SFLPs, providing a straightforward and efficient strategy to overcome the current limitations. In this concept, we retrospect the concept of natural SFLPs proposed on wurtzite crystal surfaces and identify other natural SFLPs that probably exist on solid materials, including reduced oxide surfaces, corrugated graphene, and perovskite quantum dots. Having focused on the reactivity of natural SFLPs in small-molecule activation, we discuss the current challenges, propose possible research directions, and highlight potential applications of natural SFLPs in heterogeneous catalysis. Frustrated Lewis pair ; Natural (archaeology) ; Nanotechnology ; Lewis acids and bases ; Molecule ; Materials science ; Computer science ; Catalysis ; Chemistry ; Organic chemistry Organoboron and organosilicon chemistry ; Boron Compounds in Chemistry ; Boron and Carbon Nanomaterials Research
Authors: Christina Humer | Rachel Nicholls | Henry Heberle | Moritz Heckmann | Michael Pühringer | Thomas Wolf | Maximilian Lübbesmeyer | Julian Heinrich | Julius Hillenbrand | Giulio Volpin | Marc Streit
Source: Journal of Cheminformatics (article, 2024-05-10)
Field: Materials Science — Materials Chemistry

CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space Chemical reaction optimization (RO) is an iterative process that results in large, high-dimensional datasets. Current tools allow for only limited analysis and understanding of parameter spaces, making it hard for scientists to review or follow changes throughout the process. With the recent emergence of using artificial intelligence (AI) models to aid RO, another level of complexity has been added. Helping to assess the quality of a model's prediction and understand its decision is critical to supporting human-AI collaboration and trust calibration. To address this, we propose CIME4R-an open-source interactive web application for analyzing RO data and AI predictions. CIME4R supports users in (i) comprehending a reaction parameter space, (ii) investigating how an RO process developed over iterations, (iii) identifying critical factors of a reaction, and (iv) understanding model predictions. This facilitates making informed decisions during the RO process and helps users to review a completed RO process, especially in AI-guided RO. CIME4R aids decision-making through the interaction between humans and AI by combining the strengths of expert experience and high computational precision. We developed and tested CIME4R with domain experts and verified its usefulness in three case studies. Using CIME4R the experts were able to produce valuable insights from past RO campaigns and to make informed decisions on which experiments to perform next. We believe that CIME4R is the beginning of an open-source community project with the potential to improve the workflow of scientists working in the reaction optimization domain. SCIENTIFIC CONTRIBUTION: To the best of our knowledge, CIME4R is the first open-source interactive web application tailored to the peculiar analysis requirements of reaction optimization (RO) campaigns. Due to the growing use of AI in RO, we developed CIME4R with a special focus on facilitating human-AI collaboration and understanding of AI models. We developed and evaluated CIME4R in collaboration with domain experts to verify its practical usefulness. Workflow ; Computer science ; Process (computing) ; Domain (mathematical analysis) ; Space (punctuation) ; Iterative and incremental development ; Data science ; Quality (philosophy) ; Artificial intelligence ; Management science ; Machine learning ; Software engineering ; Database ; Mathematics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Scientific Computing and Data Management
Authors: Wenyan He | Kaijie Ye | Mi Zhang | Sheng Qiang Bai | Siyan Xu | Kuo Fang
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Enhanced Cr(<scp>vi</scp>) removal by Co and PPy co-modified Ca–Al-layered double hydroxides due to adsorption and reduction mechanisms Co and polypyrrole co-modified hierarchical CaAl-LDH microspheres (CCALP) were synthesized <i>via</i> hydrothermal and <i>in situ</i> polymerization methods. The synergistic effect of PPy and Co endowed CCALP with higher surface area and more reduction sites than CaAl-LDHs modified by Co or PPy alone, maintaining good recyclability for Cr(vi) removal efficiency over four cycles without any treatment. Compared to Co, PPy doping was the dominant reason for Cr(vi) reduction on CCALP. Under optimized conditions, the theoretical maximum adsorption capacity reached 845.25 mg g<sup>-1</sup>, and the removal efficiency of Cr(vi) achieved 98.83%. The Langmuir model fitted well with the Cr(vi) adsorption on CCALP, supporting the monolayer adsorption hypothesis. The adsorption process followed the Avrami fractional kinetics (AFO) model, suggesting complex and multiple kinetic stages. Thermodynamic experiments confirmed that the adsorption was a spontaneous exothermic process. The density functional theory (DFT) and electrostatic potential (ESP) calculations confirmed that the oxygen-containing parts of Cr<sub>2</sub>O<sub>7</sub> <sup>2-</sup> and HCrO<sub>4</sub> <sup>-</sup> were the affinity sites, and the co-doping of Co and PPy significantly improved the Cr(vi) adsorption energy on CCALP. Therefore, the Cr(vi) removal mechanism on CCALP was proposed with electrostatic interaction, ion exchange, complexation and reduction. Adsorption ; Layered double hydroxides ; Chemistry ; Inorganic chemistry ; Nuclear chemistry ; Chemical engineering ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Nanomaterials for catalytic reactions ; Supercapacitor Materials and Fabrication