jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Artem K Pimachev | Sanghamitra Neogi
Source: arXiv (Cornell University) (preprint, 2023-02-01)
Field: Materials Science — Materials Chemistry

Bidirectional Learning of Relationships between Atomic Environments and Electronic Band Dispersion in Semiconductor Heterostructures Atomic-scale variations in semiconductor heterostructures, arising from strain, interfaces, and compositional modulation, strongly influence electronic band dispersion but remain difficult to probe and compare using first-principles methods alone. Here, we introduce a bidirectional learning approach that links local atomic environments to electronic band dispersion using atomically resolved spectral functions as information-dense representations. This formulation enables a forward model that predicts how atomic environments shape electronic bands, and a reverse model that infers atomic-environment descriptors directly from band dispersion images, including angle-resolved photoemission spectra. Applied to silicon/germanium superlattices and heterostructures, the approach reveals how inner and interfacial atomic environments give rise to distinct spectral signatures. The coupled forward-reverse framework enables self-consistent validation by reconstructing electronic band structures from inferred descriptors. By treating electronic bands as decomposable, learnable objects, this work provides a physics-informed route for interpreting spectroscopic data and for data-driven exploration of electronic properties in complex semiconductor heterostructures. Heterojunction ; Semiconductor ; Electronic band structure ; Computer science ; Silicon ; Inverse ; Electronic structure ; Materials science ; Optoelectronics ; Physics ; Mathematics ; Condensed matter physics Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Ga2O3 and related materials
Authors: Mohammad Assadizadeh | Nima Goodarz | Amir Hossein Mahdavi Pak | Seyyed Mohammad Hasan Haghayeghi | Maryam Azimzadeh Irani
Source: Bioinspired Biomimetic and Nanobiomaterials (article, 2023-10-28)
Field: Materials Science — Surfaces, Coatings and Films

Structural investigation of <i>Amphibalanus amphitrite</i> cement proteins: an in silico study Balanomorpha, commonly known as barnacles, are leading biofouling animals belonging to subclass Cirripedia that adhere durably to different submerged surfaces by utilizing a chiefly proteinaceous cement. According to prior experiments, adhesion is most likely made possible by the self-assembling aggregates reputed as amyloid-like nanofibers. The secreted cement contains numerous proteins, among which CP19k and CP20k are thought to have a substantial influence on the adhesion process. The molecular configuration and atomistic interactions that result in this firm cement are not yet completely understood. Herein, artificial-intelligence-based structure prediction and molecular dockings were used to inspect the potential role of the AaCP19k and AaCP20k-1 of Amphibalanus amphitrite in the formation of amyloid-like nanofibers. The anticipated structure of AaCP19k was highly accurate, and its β-sandwich folding had a close resemblance to cross-β motifs found in amyloid nanofibers. In AaCP19k, β1–2 and β7–8 act as oligomerization sites where stable dimers and trimers can be assembled. These modeled oligomerization interfaces point to the self-assembly site through which fibrillization might happen. The structural flexibility of AaCP20k-1 yielded low-accuracy models, but a conserved β-hairpin and an α-helix were evident with high confidence. These structural properties can be employed in prospective studies to develop bioadhesives and design antifouling substances. Nanofiber ; Cement ; Adhesion ; Biophysics ; In silico ; Materials science ; Amyloid (mycology) ; Biofouling ; Nanotechnology ; Chemistry ; Biology ; Biochemistry ; Composite material Polymer Surface Interaction Studies ; Calcium Carbonate Crystallization and Inhibition ; Marine Biology and Environmental Chemistry
Authors: Yancong Zhou | Chenheng Xu | Yongqiang Chen | Shanshan Li
Source: Mathematical Biosciences & Engineering (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

C4 olefin production conditions optimizing based on a hybrid model The yield of C4 olefin is often low due to the complexity of the associated products. Finding the optimal ethanol reaction conditions requires repeated manual experiments, which results in a large consumption of resources. Therefore, it is challenging to design ethanol reaction conditions to make the highest possible yield of C4 olefin. This paper introduces artificial intelligence technology to the optimization problem of C4 olefin production conditions. A sample incremental eXtreme Gradient Boosting tree based on Gaussian noise (GXGB) is proposed to establish the objective function of the variables to be optimized. The Sparrow Search Algorithm (SSA), which has an improved advantage in the optimization efficiency, is used to combine with GXGB. Therefore, a kind of hybrid model GXGB-SSA that can solve the optimization of complex problems is proposed. The purpose of this model is to find the combination of ethanol reaction conditions that makes the maximum yield of C4 olefin. In addition, due to the insufficient interpretation ability of GXGB on the data, the SHAP (SHapley Additive exPlanations) value method is creatively introduced to investigate the effect of each ethanol reaction condition on the yield of C4 olefin. The constraints of each decision variable for optimization are adjusted according to the analysis results. The experimental results have showed that the proposed GXGB-SSA model obtained the combination of ethanol reaction conditions that maximized the yield of C4 olefin. (i.e., when the Co loading is 1.1248 wt%, the Co/SiO<sub>2</sub> and HAP mass ratio is 1.8402, the ethanol concentration is 0.8992 ml/min, the total catalyst mass is 400 mg, and the reaction temperature is 420.37 ℃, the highest C4 olefin yield is obtained as 5611.46%). It is nearly 25.46 % higher compared to the current highest yield of 4472.81 % obtained from manual experiments. Olefin fiber ; Yield (engineering) ; Mathematical optimization ; Surrogate model ; Computer science ; Ethanol fuel ; Mathematics ; Ethanol ; Chemistry ; Materials science ; Organic chemistry ; Catalysis Machine Learning in Materials Science ; Fault Detection and Control Systems
Authors: Zsolt Čonka
Source: Acta Polytechnica Hungarica (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Preface This special issue offers a wide range of case studies, empirical research and professional analysis based on the analysis of relevant sources, to assist the academic teacher, researcher or professional dealing with electric power engineering.The special issue is unique in that it does not focus on a single theme on electric power engineering, but provides insights into the world and practices of co-disciplines that are integrally linked to electric power engineering.This edition contains articles from the field of diagnostics of electrical insulation systems represented by "Dielectric Relaxation Spectroscopy of Modern Hybrid Insulation Systems", where the study includes research on modern insulation systems based on hybrid and non-hybrid nanofluid-paper.Another field is represented by the "Investigation of shielding materials for the purposes of shielding the electromagnetic fields" where investigation of the shielding effectiveness of shielding material HSF 54 and window foil Profilon Antispy was investigated.Power system modelling is represented by "Unsymmetrical Three-phase Power System Model: Design and Application".This paper deals with enhancing the threephase network model for simulation of both symmetrical and unsymmetrical networks under both normal and faulted operation.The field of renewable energy sources was represented with four papers.First paper deals about Operability satisfaction of energy systems with nuclear power plants at different photovoltaic penetration levels.Second paper is focusing on recent challenges regarding the verification of photovoltaic inverters properties and their compliance with technical requirements.Third deal about the role of flexibility resources in the energy transition and fourth focusing on Data driven additive fault detection of wind turbines.The field of energy accumulation is represented by a paper which deals with energy storage system utilization in distribution power system. Computer science High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Electrical Fault Detection and Protection
Authors: Leydi Julieta Cárdenas Flechas | J.M. Chimenos | Luis Carlos Moreno A. | Elaine Cristina Paris | Miryam R. Joya
Source: AIMS Materials Science (article, 2023-01-01)
Field: Materials Science — Polymers and Plastics

Enhancing Co&lt;sub&gt;3&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt; nanoparticles: Investigating the impact of nickel doping and high-temperature annealing on NiCo&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;/CoO heterostructures &lt;p&gt;In this study, we investigated the phase transition of cobalt spinel (Co&lt;sub&gt;3&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;) nanoparticles into Co&lt;sub&gt;3-x&lt;/sub&gt;Ni&lt;sub&gt;x&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;/CoO heterostructures by introducing varying amounts of nickel (x = 0.0–0.16) and subjecting the particles to high annealing temperatures of 1000 ℃. X-ray diffraction (XRD) analysis confirmed the Co&lt;sub&gt;3-x&lt;/sub&gt;Ni&lt;sub&gt;x&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;CoO structure for all samples. Transmission electron microscopy (TEM) provided further insights into the phase or heterostructure of the samples after annealing, revealing the arrangement of the two phases. Fourier-transform infrared spectroscopy measurements demonstrated a band shift around 537 cm&lt;sup&gt;-&lt;/sup&gt;&lt;sup&gt;1&lt;/sup&gt; with increasing Ni content, while ultraviolet-visible (UV-Vis) measurements indicated the energy band (&lt;italic&gt;Eg&lt;/italic&gt;). Significant morphological changes were observed in scanning electron microscope (SEM) measurements at 0.16 Ni, displaying irregular agglomerates. Our findings suggest that introducing Ni into the Co&lt;sub&gt;3&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt; structure and increasing the annealing temperature to 1000 ℃ can lead to the formation of a heterostructured system. Furthermore, our study's significance is highlighted by the streamlined synthesis of NiCo&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;/CoO using the sol-gel method followed by calcination. This departure from complex techniques provides an efficient route to acquiring the NiCo&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;/CoO system, a promissory material for advancing supercapacitor research.&lt;/p&gt; Annealing (glass) ; Analytical Chemistry (journal) ; Materials science ; Transmission electron microscopy ; Doping ; Crystallography ; Nuclear chemistry ; Chemistry ; Nanotechnology ; Metallurgy Transition Metal Oxide Nanomaterials ; Copper-based nanomaterials and applications ; Gas Sensing Nanomaterials and Sensors
Authors: Anna Hartmann | Marion Schulz | Matthew Golder | P Li | J Polanowski | K Jeszka | W Matyjaszewski | Wang | A Zupanc | J Install | M Jereb | T Repo | A Fusi | Y Li | A Llopis-Lorente | T Patio | J Van Hest | L Abdelmohsen | J Liu | W Qi | M Xu | T Thomas | S Liu | M Yang | Z Wang | Y Zhang | C Chen | R Zhu | J Jiang | T.-C Weng | G Zhang | X Zou | Q Wang | Y He | L An | P De | La Torre | P Smith | M Narouz | C Chang | Y Liu | H Zhang | W Zhang | B Binks | Z Cui | Q Zhang | K Xia | M Jiang | Q Li | W.-D Chen | M Han | W Li | R Ke | F Wang | Y Zhao | C Fan | H Gu | Z Zhuang | L Xia | J Huang | P Zhu | C Ye | M Xia | R Yu | Z Lang | J Zhu | L Zheng | Y Wang | T Zhai | S Wei | J.-J Li | D Wang | Y.-J Sun | W.-Q Cai | L Liu | X.-J Tang | J Hou | M Wang | L Cheng | Y Zhou | E Mirts | S Yook | M Waugh | R Martini | Y.-S Jin | Y Lu | Y Wei | M Koh | M Hashimoto | S Watari | T Taguchi | K Ishikawa | T Kumamoto | S Okamoto | K Ichinose | Y Fujisawa | Y Nan | A Asano | Y Yanagisawa | K Yano
Source: Angewandte Chemie International Edition (article, 2023-01-19)
Field: Chemistry — Organic Chemistry

Graphical Abstract: Angew. Chem. Int. Ed. 5/2023 present a toolset for the mapping of the complete photocycle that INT ; Chemistry ; Computer science ; Programming language Organic Chemistry Cycloaddition Reactions ; Axial and Atropisomeric Chirality Synthesis ; Magnetism in coordination complexes
Authors: Yingpeng Cai | Yexin Luo
Source: Highlights in Science Engineering and Technology (article, 2023-07-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Advances in biomass-derived carbon composites as electrode materials for supercapacitors As electrode materials (EMs) for supercapacitors (SCs), biomass-derived carbon composites (BDCC) are frequently used because of their plentiful supply, renewable properties, affordable manufacturing prices, large specific surface area (SSA), and porous structure with straightforward synthesis methods. The performance of SCs can be extremely boosted by BDCC, which has a wide range of potential applications. This paper outlines the advances in synthesis methods and application of BDCC as EMs for SCs and introduces the characteristics of these methods. Thereafter, the advances in biomass-derived carbon combined with carbon nanotubes (CNTs), graphene, and conductive polymers as EMs and the peculiarities and electrochemical properties (SSA, energy density, cycle stability, specific capacitance), as well as some research achievements over the past few years are reviewed. Finally, the future orientations, challenges, and prospects of BDCC as EMs for SCs are discussed. Supercapacitor ; Materials science ; Biomass (ecology) ; Renewable energy ; Carbon nanotube ; Carbon fibers ; Graphene ; Nanotechnology ; Capacitance ; Electrode ; Process engineering ; Composite material ; Composite number ; Engineering ; Electrical engineering ; Ecology Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Electrocatalysts for Energy Conversion
Authors: João J. Melo dos Santos | Evanimek B. Sabino da | Carlos A. Paskocimasa
Source: Preprints.org (preprint, 2023-11-17)
Field: Materials Science — Biomaterials

Thermal, Spectroscopy, and Mechanical Properties of Biodegradable Polymers and Reinforcements: A Green Approach Biocomposite membranes based on polylactic acid (PLA) and cellulose nanocrystals (CNCs) were developed using a scientific approach. Dicumyl peroxide (DCP) was used as a polymerization ini-tiator, while tin octoate (Sn(Oct)2) and triphenylphosphane (P(C6H5)3) were used as catalysts. A torque rheometer was used to mix the components of the biocomposite, and thin films was prepared by solvent casting. Fourier transform infrared (FTIR) spectroscopy confirmed the coupling between the PLA and CNCs. Field emission scanning electron microscopy (FESEM) showed that the CNCs were well-dispersed in the PLA matrix with an unimodal particle size distribution and a maximum particle size of around 200 nm. Thermogravimetric analysis (TGA) and differential scanning calo-rimetry (DSC) analysis demonstrated good thermal stability and improved biodegradability of the biocomposite membrane compared to pure PLA. Mechanical characterization showed a Young&amp;#039;s modulus of 1.65 GPa, which is comparable to that of other composite materials, and a maximum tensile strength of 20.31 MPa, which is higher than that of pure PLA. These results suggest that the developed biocomposite membrane has potential applications in water filtration, food packaging, and biomedical devices. Biocomposite ; Materials science ; Thermogravimetric analysis ; Polylactic acid ; Differential scanning calorimetry ; Fourier transform infrared spectroscopy ; Thermal stability ; Composite material ; Chemical engineering ; Dynamic mechanical analysis ; Ultimate tensile strength ; Composite number ; Polymer chemistry ; Polymer biodegradable polymer synthesis and properties ; Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications
Authors: Yuhao He | Xiangpeng Chen | Yunchao Lei | Yongqi Liu | Longlu Wang
Source: Preprints.org (preprint, 2023-08-17)
Field: Materials Science — Materials Chemistry

Revisited Catalytic Hydrogen Evolution Reaction mechanism of MoS2 MoS2 has long been considered as a promising catalyst for hydrogen production. At present, there are many strategies to further improve its catalytic performance, such as edge engineering, defect engineering, phase engineering and so on. However, at present, there is still a great deal of controversy about the mechanism of MoS2 catalytic hydrogen production. For example, it is generally believed that the base plane of MoS2 is inert, but it has been reported that the inert base plane can undergo a transient phase transition in the catalytic process to play the catalytic role, which is contrary to the common understanding that the catalytic activity is only at the edge. Therefore, it is necessary to further understand the mechanism of MoS2 catalytic hydrogen production. In this article, we summarized the latest research progress on the catalytic hydrogen production of MoS2, which is of great significance for revisited the mechanism of MoS2 catalytic hydrogen production. Catalysis ; Hydrogen ; Mechanism (biology) ; Hydrogen production ; Inert ; Enhanced Data Rates for GSM Evolution ; Materials science ; Chemistry ; Biochemical engineering ; Chemical engineering ; Computer science ; Engineering ; Physics ; Organic chemistry 2D Materials and Applications ; Catalysis and Hydrodesulfurization Studies ; MXene and MAX Phase Materials
Authors: Ajeet Madhukar Godbole | Sandesh Narayan Somnache
Source: German Journal of Pharmaceuticals and Biomaterials (article, 2023-07-27)
Field: Materials Science — Biomaterials

Nanocellulose: A potential and versatile ‘Biomaterial’ for futuristic research Nanocelluloses are unique biomaterials with combined potential characteristics of cellulose with added features of nanomaterials. Cellulose is one of the most abundantly available natural biopolymers with a wide range of applications in the Pharmaceutical, Biomedical and Agricultural fields. Cellulose from natural sources can be modified by acid hydrolysis or by enzymatic treatment to develop nanostructured cellulose. Based on the condition and method of processing cellulose, nanostructured forms of cellulose can be categorised as nanocrystals and nanofibers. Nanostructured cellulose has created much interest among formulation scientists due to its renewability, biocompatibility, recyclability, least toxicity, better mechanical properties and tunable surface characteristics. Though various methods have been discovered for developing nanocellulose, it still possesses formidable challenges in extraction and modification. Nanocellulose ; Cellulose ; Biocompatibility ; Nanofiber ; Biomaterial ; Materials science ; Nanomaterials ; Nanotechnology ; Bacterial cellulose ; Biocompatible material ; Surface modification ; Polymer science ; Chemistry ; Chemical engineering ; Organic chemistry ; Biomedical engineering ; Engineering Advanced Cellulose Research Studies
Authors: Martin C. Wilding | Chris J. Benmore | Thomas F. Headen | Camilla Di Mino | Thomas S. Miller | Theo Suter | Furio Corà | Adam J. Clancy | Andrea Sella | Paul F. McMillan | Christopher A. Howard
Source: Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences (article, 2023-09-11)
Field: Materials Science — Materials Chemistry

The local ordering of polar solvents around crystalline carbon nitride nanosheets in solution The crystalline graphitic carbon nitride, poly-triazine imide (PTI) is highly unusual among layered materials since it is spontaneously soluble in aprotic, polar solvents including dimethylformamide (DMF). The PTI material consists of layers of carbon nitride intercalated with LiBr. When dissolved, the resulting solutions consist of dissolved, luminescent single to multilayer nanosheets of around 60-125 nm in diameter and Li+ and Br- ions originating from the intercalating salt. To understand this unique solubility, the structure of these solutions has been investigated by high-energy X-ray and neutron diffraction. Although the diffraction patterns are dominated by inter-solvent correlations there are clear differences between the X-ray diffraction data of the PTI solution and the solvent in the 4-6 Å<sup>-1</sup> range, with real space differences persisting to at least 10 Å. Structural modelling using both neutron and X-ray datasets as a constraint reveal the formation of distinct, dense solvation shells surrounding the nanoparticles with a layer of Br<sup>-</sup>close to the PTI-solvent interface. This solvent ordering provides a configuration that is energetically favourable underpinning thermodynamically driven PTI dissolution. This article is part of the theme issue 'Exploring the length scales, timescales and chemistry of challenging materials (Part 2)'. Solvent ; Solvation ; Dissolution ; Nitride ; Neutron diffraction ; Carbon nitride ; Materials science ; Solubility ; Dimethylformamide ; Carbon fibers ; Aqueous solution ; Crystallography ; Chemistry ; Crystal structure ; Physical chemistry ; Nanotechnology ; Organic chemistry ; Composite number ; Layer (electronics) ; Composite material ; Photocatalysis Graphene research and applications ; Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques
Authors: Hui Fang | Xiao Long | Xia Lan | Baoyi Ren | Guohua Xie
Source: Precision Chemistry (article, 2023-07-28)
Field: Materials Science — Materials Chemistry

Writing and Erasing Encryption Information Based on Frustrated Lewis Pair Chemistry Lewis acid-base adducts resulting from instantaneous interactions provide a cost-effective strategy for color tuning and anticounterfeiting information. Herein, we report the construction of luminescent Lewis acid-base adducts via inkjet printing. Due to the unique weak coordination bond of B→N, it is feasible to construct anticounterfeiting information that is easy to erase. The in situ postsynthesis of the luminescent quick response codes via inkjet printing facilitates precision chemistry control to change the emission ranging from deep-blue (peaking at 407 nm) to orange-red (peaking at 597 nm). The encrypted information can be quickly erased either by modulating the temperature to dissociate the weak coordination or strong Lewis base to promote a neutralization reaction. Lewis acids and bases ; Adduct ; Luminescence ; Chemistry ; Construct (python library) ; Encryption ; Base (topology) ; Photochemistry ; Nanotechnology ; Combinatorial chemistry ; Computer science ; Materials science ; Catalysis ; Optoelectronics ; Computer security ; Organic chemistry ; Computer network Luminescence and Fluorescent Materials ; Organoboron and organosilicon chemistry ; Catalytic Cross-Coupling Reactions