jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Haidi Wang | Tao Li | Xiaofeng Liu | Weiduo Zhu | Zhao Chen | Zhongjun Li | Jinlong Yang
Source: Molecules (article, 2023-05-25)
Field: Materials Science — Materials Chemistry

mech2d: An Efficient Tool for High-Throughput Calculation of Mechanical Properties for Two-Dimensional Materials Two-dimensional (2D) materials have been a research hot topic in the passed decades due to their unique and fascinating properties. Among them, mechanical properties play an important role in their application. However, there lacks an effective tool for high-throughput calculating, analyzing and visualizing the mechanical properties of 2D materials. In this work, we present the <i>mech2d</i> package, a highly automated toolkit for calculating and analyzing the second-order elastic constants (SOECs) tensor and relevant properties of 2D materials by considering their symmetry. In the <i>mech2d</i>, the SOECs can be fitted by both the strain-energy and stress-strain approaches, where the energy or strain can be calculated by a first-principles engine, such as VASP. As a key feature, the <i>mech2d</i> package can automatically submit and collect the tasks from a local or remote machine with robust fault-tolerant ability, making it suitable for high-throughput calculation. The present code has been validated by several common 2D materials, including graphene, black phosphorene, GeSe2 and so on. Throughput ; Computer science ; Phosphorene ; Tensor (intrinsic definition) ; Work (physics) ; Computational science ; Materials science ; Graphene ; Mechanical engineering ; Nanotechnology ; Mathematics ; Geometry ; Engineering 2D Materials and Applications ; Graphene research and applications ; Boron and Carbon Nanomaterials Research
Authors: Yaojie Zhang | Jianbo Jia | Yue Sun | Bing Xu | Zhendong Jiang | Xiaoxiao Qu | Chuanxiang Zhang
Source: Nanomaterials (article, 2023-11-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

An Effective Strategy to Synthesize Well-Designed Activated Carbon Derived from Coal-Based Carbon Dots via Oxidation before Activation with a Low KOH Content as Supercapacitor Electrodes The development of coal-based activated carbon for supercapacitors provides a robust and effective approach toward the clean and efficient use of coal, and it also offers high-quality and low-cost raw materials for energy storage devices. However, the one-step activation method for preparing coal-based activated carbon has problems, such as difficulty in introducing surface-functional groups and high KOH dosage. In our work, activated carbon was prepared through an effective strategy of oxidation and KOH activation with a low KOH content by employing coal-based carbon dots as raw material. The influence of temperature during the KOH activation of carbon dots on a specific surface area, pore structure, and various quantities and types of surface-functional groups, as well as on the electrochemical performance of supercapacitors, was systematically studied. The as-prepared sample, with the alkali-carbon ratio of 0.75, processes a large specific surface area (1207 m<sup>2</sup> g<sup>-1</sup>) and abundant surface-functional groups, which may provide enormous active sites and high wettability, thus bringing in high specific capacitance and boosted electrochemical performances. The oxygen and nitrogen content of the activated carbon decreases while the carbon content increases, and the activation temperature also increases. The as-prepared activated carbon reaches the highest specific capacitance of 202.2 F g<sup>-1</sup> in a 6 M KOH electrolyte at a current density of 10 A g<sup>-1</sup>. This study provides new insight into the design of high-performance activated carbon and new avenues for the application of coal-based carbon dots. Supercapacitor ; Activated carbon ; Carbon fibers ; Materials science ; Specific surface area ; Coal ; Chemical engineering ; Electrochemistry ; Electrolyte ; Capacitance ; Nanotechnology ; Electrode ; Chemistry ; Adsorption ; Organic chemistry ; Composite material ; Catalysis ; Composite number Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced battery technologies research
Authors: Juan C. Reinoso-Burrows | Norman Toro | Marcelo Cortés-Carmona | Fabiola Pineda | Mauro Henríquez | Felipe M. Galleguillos Madrid
Source: Materials (review, 2023-09-03)
Field: Materials Science — Materials Chemistry

Cellular Automata Modeling as a Tool in Corrosion Management Cellular automata models have emerged as a valuable tool in corrosion management. This manuscript provides an overview of the application of cellular automata models in corrosion research, highlighting their benefits and contributions to understanding the complex nature of corrosion processes. Cellular automata models offer a computational approach to simulating corrosion behavior at the microscale, capturing the intricate interactions between electrochemical reactions, material properties, and environmental factors and generating a new vision of predictive maintenance. It reviews the key features of cellular automata, such as the grid-based representation of the material surface, the definition of state variables, and the rules governing cell-state transitions. The ability to model local interactions and emergent global behavior makes cellular automata particularly suitable for simulating corrosion processes. Finally, cellular automata models offer a powerful and versatile approach to studying corrosion processes, expanding models that can continue to enhance our understanding of corrosion and contribute to the development of effective corrosion prevention and control strategies. Cellular automaton ; Corrosion ; Microscale chemistry ; Computer science ; Automaton ; Stochastic cellular automaton ; Computational model ; Complex system ; Biochemical engineering ; Theoretical computer science ; Artificial intelligence ; Materials science ; Engineering ; Mathematics Corrosion Behavior and Inhibition ; Anodic Oxide Films and Nanostructures ; Concrete Corrosion and Durability
Authors: Jie Zhang | Ningning Rong | Peng Xu | Yuchen Xiao | Aijiang Lu | Wenxiong Song | Sannian Song | Zhitang Song | Yongcheng Liang | Liangcai Wu
Source: Nanomaterials (article, 2023-02-09)
Field: Materials Science — Materials Chemistry

The Effect of Carbon Doping on the Crystal Structure and Electrical Properties of Sb2Te3 As a new generation of non-volatile memory, phase change random access memory (PCRAM) has the potential to fill the hierarchical gap between DRAM and NAND FLASH in computer storage. Sb<sub>2</sub>Te<sub>3</sub>, one of the candidate materials for high-speed PCRAM, has high crystallization speed and poor thermal stability. In this work, we investigated the effect of carbon doping on Sb<sub>2</sub>Te<sub>3</sub>. It was found that the FCC phase of C-doped Sb<sub>2</sub>Te<sub>3</sub> appeared at 200 °C and began to transform into the HEX phase at 25 °C, which is different from the previous reports where no FCC phase was observed in C-Sb<sub>2</sub>Te<sub>3</sub>. Based on the experimental observation and first-principles density functional theory calculation, it is found that the formation energy of FCC-Sb<sub>2</sub>Te<sub>3</sub> structure decreases gradually with the increase in C doping concentration. Moreover, doped C atoms tend to form C molecular clusters in sp<sup>2</sup> hybridization at the grain boundary of Sb<sub>2</sub>Te<sub>3</sub>, which is similar to the layered structure of graphite. And after doping C atoms, the thermal stability of Sb<sub>2</sub>Te<sub>3</sub> is improved. We have fabricated the PCRAM device cell array of a C-Sb<sub>2</sub>Te<sub>3</sub> alloy, which has an operating speed of 5 ns, a high thermal stability (10-year data retention temperature 138.1 °C), a low device power consumption (0.57 pJ), a continuously adjustable resistance value, and a very low resistance drift coefficient. Materials science ; Doping ; Grain boundary ; Phase-change memory ; Crystallization ; Thermal stability ; Carbon fibers ; Dram ; Alloy ; Phase (matter) ; Optoelectronics ; Graphite ; Grain size ; Nanotechnology ; Chemical engineering ; Microstructure ; Composite material ; Chemistry Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Solid-state spectroscopy and crystallography
Authors: Rafael C. Castro | Ricardo N.M.J. Páscoa | M. Lúcia M.F.S. Saraiva | João L.M. Santos | David S.M. Ribeiro
Source: Coordination Chemistry Reviews (article, 2023-12-15)
Field: Chemistry — Analytical Chemistry

Chemometric models for data processing in quantum dots-based photoluminescence methodologies The appealing properties of quantum dots (QDs) have drawn the scientific community's attention, leading to extensive research on using these nanomaterials as sensing platforms for the detection and quantification of a variety of analytes in environmental, biological, pharmaceutical and food samples. Despite the multiple inventive strategies that can be used to develop efficient QDs-sensing schemes, the defiant reactivity of these nanomaterials, and their propensity to establish non-specific interactions, has significantly restrained their utilisation in situations demanding high selectivity, as is the case of the quantification of analytes in samples with interfering species or complex matrices, and in multiplexed detection. Several approaches have been proposed to overcome these selectivity issues, among which the chemometric analysis of photoluminescent (PL) data acquired from QDs-based analytical methodologies can be highlighted. This review details the application of chemometric models in the characterization and optimization of QDs-based analytical procedures, as well as for the analysis of data obtained from QDs-based PL methodologies, discussing how they can be used to circumvent selectivity issues and pointing out the corresponding advantages and limitations. In this work, we provide insights not only about probe arrangement strategies that could be designed to obtain efficient QDs-based sensing platforms but also regarding the requirements that must be observed to select both the most suitable type of data and the most effective chemometric model to assure the objectives of the methodology. Related advantages, namely second and higher-order advantages, constraints, and application prospects are also discussed. Analyte ; Biochemical engineering ; Nanotechnology ; Chemistry ; Quantum dot ; Computer science ; Characterization (materials science) ; Nanomaterials ; Materials science Spectroscopy and Chemometric Analyses ; Quantum Dots Synthesis And Properties ; Advanced biosensing and bioanalysis techniques
Authors: Georg Daniel Förster | Vladimir Pimonov | Huy‐Nam Tran | Saïd Tahir | Vincent Jourdain | Christophe Bichara
Source: ACS Nano (article, 2023-04-04)
Field: Materials Science — Materials Chemistry

Swinging Crystal Edge of Growing Carbon Nanotubes Recent direct measurements of the growth kinetics of individual carbon nanotubes revealed abrupt changes in the growth rate of nanotubes maintaining the same crystal structure. These stochastic switches call into question the possibility of chirality selection based on growth kinetics. Here, we show that a similar average ratio between fast and slow rates of around 1.7 is observed largely independent of the catalyst and growth conditions. A simple model, supported by computer simulations, shows that these switches are caused by tilts of the growing nanotube edge between two main orientations, close-armchair or close-zigzag, inducing different growth mechanisms. The rate ratio of around 1.7 then simply results from an averaging of the number of growth sites and edge configurations in each orientation. Beyond providing insights on nanotube growth based on classical crystal growth theory, these results point to ways to control the dynamics of nanotube edges, a key requirement for stabilizing growth kinetics and producing arrays of long, structurally selected nanotubes. Zigzag ; Carbon nanotube ; Materials science ; Nanotube ; Growth rate ; Kinetics ; Chemical physics ; Enhanced Data Rates for GSM Evolution ; Chirality (physics) ; Crystal growth ; Nanotechnology ; Crystal (programming language) ; Crystallography ; Chemistry ; Physics ; Classical mechanics ; Mathematics ; Geometry ; Computer science Carbon Nanotubes in Composites ; Graphene research and applications ; Molecular Junctions and Nanostructures
Authors: Isaac Y. Miranda-Valdez | Maryam Roza Yazdani | Tero Mäkinen | Sebastian Coffeng | Leevi Viitanen | Juha Koivisto | Mikko J. Alava
Source: Journal of Energy Storage (article, 2023-09-23)
Field: Materials Science — Biomaterials

Cellulose foams as scalable templates for phase change materials Cellulose foams produced by wet-templating fibers and surfactants offer an unlimited creative space for the design of green functional materials with a wide range of energy-related applications. Aiming to reduce plastic pollution, cellulose foams promise to replace plastic foams after tailoring physical functionalities into their structures. Here, this work demonstrates that cellulose foams made of methylcellulose and cellulose fibers can exhibit a solid–liquid phase change functionality by adding a phase change material (PCM) during the foam-forming process. The resulting foam composites, termed cellulose phase change foams (PCFs), exhibit a tenth of cellulose’s density (134.7 kg m−3) yet a high Young’s modulus (0.42MPa). They are also dimensionally stable over a wide range of temperatures while absorbing up to 108 kJ kg−1 as latent heat when the PCM confined to the foam experiences a solid-to-liquid transition at ∼60 °C, and releasing 108 kJ kg−1 as latent heat when changing from liquid to solid at ∼40 °C. Such phase change transition opens up broad applications for the PCFs as thermal insulators. For example, by further tuning the transition temperature, the PCFs can exploit their phase change and reduce the heat flow rate through their radial direction at specified temperatures. This article showcases the versatility of the foam-forming process of cellulose to accommodate physical functionalities in materials with complex architectures. Furthermore, thanks to the advances in cellulose foam-forming, such foams are recyclable, industrially scalable, and can be exploited as heat storage materials. Cellulose ; Materials science ; Composite material ; Latent heat ; Phase-change material ; Polymer ; Thermal energy storage ; Phase (matter) ; Phase transition ; Phase change ; Chemical engineering ; Chemistry Advanced Cellulose Research Studies ; Phase Change Materials Research ; Polymer composites and self-healing
Authors: Vahid Babaahmadi | Hamidreza Moradi | Gholamreza Askari | Komeil Nasouri
Source: Polymer Engineering and Science (article, 2023-08-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Flexible and durable conductive nickel/graphene‐coated polyethylene terephthalate fabric for highly efficient <scp>electromagnetic</scp> shielding Abstract This research describes a facile method to prepare durable and highly conductive polyethylene terephthalate (PET) fabrics for electromagnetic interference (EMI) shielding applications. The PET fabric surface was first coated with graphene (Gr), which converted PET to conductive Gr‐PET fabric. In addition, magnetic nickel (Ni) nanoparticles were deposited on the Gr‐PET substrate by an electroplating approach with different deposition time intervals (5–20 min). The surface morphology, microstructure, magnetic properties, electric conductivity, and EMIs shielding properties of the Ni/Gr‐PET fabrics were ascribed as a function of the deposition times. The Ni/Gr‐PET fabrics with different nickel nanoparticle morphologies display different microstructures. The manufactured Ni/Gr‐PET fabrics exhibited excellent electrical conductivity and saturation magnetization of 100–134 S/cm and 14–30 emu/g, respectively. The EMI shielding efficiency of the manufactured Ni/Gr‐PET fabrics with 15 min of deposition time reached −70.0 dB with a thickness of 0.33 ± 0.03 mm over the 8–12 GHz frequencies. The Ni/Gr‐PET fabrics maintained relatively durable electrical properties even after cyclic bending, ultra‐sonication, and treatment with organic solvents. It has been demonstrated that the properties of Ni/Gr‐PET fabrics can be controlled by changing the surface morphology and microstructure of the nickel nanoparticles, which provides a novel protocol to manufacture PET fabrics with highly efficient EMI shielding properties. Materials science ; Polyethylene terephthalate ; Electromagnetic shielding ; Composite material ; Microstructure ; Electrical conductor ; Graphene ; Nickel ; Nanoparticle ; Nanotechnology ; Metallurgy Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies
Authors: S. Rajalakshmi | Alagumani Selvaraj | Ananthi Rajakumar | Surendran Rajendran
Source: Traitement du signal (article, 2023-10-30)
Field: Chemistry — Analytical Chemistry

Hyper Spectral Imaging and Optimized Neural Networks for Early Detection of Grapevine Viral Disease The early detection of viral infections in grapevines is crucial to implement timely countermeasures and prevent the spread of disease across vineyards.This study leverages remote sensing via hyper spectral imaging to non-invasively identify and quantify infections caused by the recently discovered grapevine vein-clearing virus (GVCV), primarily during the initial asymptomatic phase.Post-calibration and preprocessing of hyper spectral images, only pixels associated with grapevines were retained.To discern between reflectance spectra profiles of healthy and GVCV-infected vines, an advanced statistical technique was employed.Subsequent to data preprocessing, an artificial hummingbird optimization technique was utilized for feature extraction, ensuring the selection of the most relevant features for enhancing the overall model classification.Furthermore, a non-invasive method was adopted to estimate the total chlorophyll (Chl) content of grape leaves.The study found a correlation between Chl concentration and the red-edge chlorophyll index, with reflectance measurements in the near-infrared (755-765 nm) and red-edge (710-720 nm) spectral ranges.For both pixel-wise and image-wise classification of disease severity, a hybrid of ZfNet+VGG19 was deployed.The proposed method, termed the Artificial Humming Bird Optimized ZfNet+VGG19 neural network (AHB_ZfNet+VGG19), demonstrated a considerable acceleration and an increase in accuracy, primarily attributed to the incorporation of prior training and model deepening.When contrasted with established methodologies, the proposed approach achieved a superior performance with an accuracy of 98.27%, precision of 97.67%, recall of 97.41% and F1-score of 97.74% for the Salinas dataset, and an accuracy of 98.45%, precision of 97.1%, recall of 97.41%, and F1-score of 97.6% for the Indian pine dataset. Disease ; Artificial neural network ; Artificial intelligence ; Computer science ; Virology ; Pattern recognition (psychology) ; Medicine ; Internal medicine Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Remote Sensing in Agriculture
Authors: Sandeep Ganesh Mukunda | Satish Babu Boppana | I. A. Palani | Samuel Dayanand | T. Aravinda
Source: Scientific Reports (article, 2023-10-18)
Field: Materials Science — Biomaterials

Characterisation of AZ31 metal matrix composites reinforced with carbon nanotubes The focus of this study revolves around the synthesis of AZ31 metal matrix composites (MMCs) reinforced with carbon nanotubes (CNTs) using the powder metallurgy technique. Various compositions of CNTs were incorporated into the AZ31 alloy matrix. The sintered specimens were analysed using microstructural characterization and Fourier transform infrared (FTIR) spectroscopy. Furthermore, differential scanning calorimetry (DSC) were conducted to investigate the impact of sintering on the processed composites. Corrosion studies were performed in a sodium chloride (NaCl) medium, and Tafel curves were plotted to assess corrosion behaviour. It was observed that composites enriched with 0.5 wt.% CNTs demonstrated the highest level of corrosion resistance among the synthesized AZ31 metal specimens. Materials science ; Corrosion ; Tafel equation ; Carbon nanotube ; Composite material ; Fourier transform infrared spectroscopy ; Differential scanning calorimetry ; Metal ; Alloy ; Powder metallurgy ; Sintering ; Matrix (chemical analysis) ; Metallurgy ; Chemical engineering ; Electrochemistry ; Chemistry Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Hydrogen Storage and Materials
Authors: Fatemeh Mollaamin | Majid Monajjemi
Source: C – Journal of Carbon Research (article, 2023-06-19)
Field: Materials Science — Materials Chemistry

Carbon Nanotubes as Biosensors for Releasing Conjugated Bisphosphonates–Metal Ions in Bone Tissue: Targeted Drug Delivery through the DFT Method Bisphosphonate (BP) agents have attracted much attention for their precise therapy in some skeletal maladies demonstrated by enhancing osteoclast-mediated bone resorption. In this work, the use of CAM-B3LYP/6-311+G(d,p)/LANL2DZ to estimate the susceptibility of single-walled carbon nanotube (SWCNT) for adsorbing alendronate, ibandronate, neridronate, and pamidronate chelated to two metal cations of 2Mg2+, 2Ca2+, and 2Sr2+ through nuclear magnetic resonance and thermodynamic parameters has been accomplished. For most biological medications, oral bioavailability is too low to reach a therapeutic level, and advanced delivery systems such as formulations including permeation enhancers or enzyme inhibitors, lipid-based nanocarriers, and microneedles will likely increase the oral bioavailability of these medications properly. Therefore, the measurements have described that the eventuality of using SWCNT and BP agents becomes the norm in metal chelating of the drug delivery system, which has been selected through (alendronate, ibandronate, neridronate, pamidronate) → 2X (X = Mg2+/Ca2+/Sr2+) complexes. The NMR results of chelated alendronate, ibandronate, neridronate, and pamidronate complexes adsorbed onto (5,5) armchair SWCNT have remarked the location of active sites of tagged nitrogen (N), phosphorus (S), oxygen (O), and metal cations of magnesium (Mg2+), calcium (Ca2+), and strontium (Sr2+) in these molecules which replace the movement of the charge electron transfer in polar bisphosphonates (BPs) toward (5,5) armchair carbon nanotube (CNT). The thermodynamic results have exhibited that the substitution of 2Ca2+ cation by 2Sr2+ cation in the compound of the bioactive glasses can be efficient for treating vertebral complex fractures. However, the most fluctuation in the Gibbs free energy for BPs → 2Sr2+ has been observed at 300 K. This manuscript aimed to show that (5,5) armchair SWCNT can easily penetrate in the bone cells, delivering chelated BP–cations directly to the bone tissue. Drug delivery systems can improve the pharmacological profile, therapeutic profile, and efficacy of BP drugs and lower the occurrence of off-targets. Bioavailability ; Chemistry ; Carbon nanotube ; Drug delivery ; Chelation ; Nanocarriers ; Bisphosphonate ; Combinatorial chemistry ; Osteoporosis ; Materials science ; Organic chemistry ; Nanotechnology ; Pharmacology Boron and Carbon Nanomaterials Research ; Boron Compounds in Chemistry ; Carbon Nanotubes in Composites