jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rong Jiang | Bi Haipeng | Zheng Ronghui
Source: Mathematical Problems in Engineering (article, 2022-03-08)
Field: Chemistry — Organic Chemistry

Analysis of Preparation Conditions of Low-Temperature Curing Powder Coatings Based on Local Clustering Algorithm The coating industry is gradually developing towards a green and efficient direction. Powder coating has the advantages of energy saving, nonpolluting, high efficiency, and easy production automation. Its output has grown rapidly and has become one of the development directions of the coating industry. Powder coatings have expanded into new end markets with their well-known advantages. In order to analyze the preparation conditions of low-temperature curing powder coatings, this study selects low-temperature curing powder coatings and ordinary powder coatings to compare, analyzes the realization mechanism of low-temperature curing powder coatings, and uses actual cases for research and analysis. Low-temperature curing powder coatings were prepared with trimethylolpropane (TMP) as the main raw material. Using a combination of single-factor analysis and orthogonal experiments, the effects of TMP addition, curing temperature and curing time on the gloss and impact properties of coatings were studied, and a local clustering algorithm was proposed to intelligently determine the optimal coating condition. Low-temperature curing powder coatings are optimized and screened by algorithms. Materials science ; Curing (chemistry) ; Coating ; Powder coating ; Gloss (optics) ; Raw material ; Composite material Photopolymerization techniques and applications ; Epoxy Resin Curing Processes ; Polymer composites and self-healing
Authors: Victoria Petrova | Adam A. Corrao | Shen Wang | Yuxuan Xiao | Karena W. Chapman | Eric E. Fullerton | Peter G. Khalifah | Ping Liu
Source: RSC Advances (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Synthesis of flexible Co nanowires from bulk precursors This work reports a method of producing flexible cobalt nanowires (NWs) directly from the chemical conversion of bulk precursors at room temperature. Chemical reduction of Li<sub>6</sub>CoCl<sub>8</sub> produces a nanocomposite of Co and LiCl, of which the salt is subsequently removed. The dilute concentration of Co in the precursor combined with the anisotropic crystal structure of the hcp phase leads to 1D growth in the absence of any templates or additives. The Co NWs are shown to have high saturation magnetization (130.6 emu g<sup>-1</sup>). Our understanding of the NW formation mechanism points to new directions of scalable nanostructure generation. Nanowire ; Nanotechnology ; Materials science ; Chemical engineering ; Chemistry ; Engineering Catalytic Processes in Materials Science ; Magnetic properties of thin films ; Nanoporous metals and alloys
Authors: Colin Ophus | Steven E. Zeltmann | Alexandra Bruefach | Alexander Rakowski | Benjamin H. Savitzky | Andrew M. Minor | MC Scott
Source: Microscopy and Microanalysis (preprint, 2022-02-09)
Field: Materials Science — Materials Chemistry

Automated Crystal Orientation Mapping in py4DSTEM using Sparse Correlation Matching Crystalline materials used in technological applications are often complex assemblies composed of multiple phases and differently oriented grains. Robust identification of the phases and orientation relationships from these samples is crucial, but the information extracted from the diffraction condition probed by an electron beam is often incomplete. We have developed an automated crystal orientation mapping (ACOM) procedure which uses a converged electron probe to collect diffraction patterns from multiple locations across a complex sample. We provide an algorithm to determine the orientation of each diffraction pattern based on a fast sparse correlation method. We demonstrate the speed and accuracy of our method by indexing diffraction patterns generated using both kinematical and dynamical simulations. We have also measured orientation maps from an experimental dataset consisting of a complex polycrystalline twisted helical AuAgPd nanowire. From these maps we identify twin planes between adjacent grains, which may be responsible for the twisted helical structure. All of our methods are made freely available as open source code, including tutorials which can be easily adapted to perform ACOM measurements on diffraction pattern datasets. Orientation (vector space) ; Diffraction ; Matching (statistics) ; Computer science ; Sample (material) ; Materials science ; Optics ; Pattern recognition (psychology) ; Artificial intelligence ; Physics ; Mathematics ; Geometry ; Statistics Machine Learning in Materials Science ; Advanced Electron Microscopy Techniques and Applications ; Electron and X-Ray Spectroscopy Techniques
Authors: Yuting Huang | Bingxue Yuan | Xueqing Wang | Yongsheng Dai | Dongmei Wang | Zhengjun Gong | Junmin Chen | Li Shen | Meikun Fan | Zhilin Li
Source: Research Square (preprint, 2022-07-06)
Field: Chemistry — Analytical Chemistry

Industrial Wastewater Source Tracing: The Initiative of SERS Spectral Signature Aided with One-dimensional Convolutional Neural Network Signature (topology) ; Convolutional neural network ; Tracing ; Wastewater ; Computer science ; Spectral signature ; Key (lock) ; Artificial intelligence ; Environmental science ; Computer security ; Remote sensing ; Environmental engineering ; Mathematics ; Geology Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Water Quality Monitoring and Analysis
Authors: N. K. M. Salleh | Farous Izwan Abdul Aziz | Safia Syazana Mohtar
Source: Journal of Applied Membrane Science & Technology (review, 2022-07-25)
Field: Materials Science — Materials Chemistry

Photocatalytic Antimicrobial Coating as Self-Disinfecting Surface for Defeating Various Contagious Diseases: A Review Surface contamination with pathogenic microorganisms such as E. coli and S. aureus may lead to the spread of numerous diseases such as pneumonia and sepsis. The most common sources of surface contamination are human contamination and the environment, which includes air, dust, and water. Conventional cleaning and disinfection practices are not sufficient to ensure the safety and not environmentally friendly to use. It has been proposed that a visible light active photocatalytic antimicrobial coating on the indoor surface can successfully control this increasing threat. Photocatalysis is recognized as one of the promising approaches and metal oxides as photocatalyst have showed significant potential antibacterial agents against a variety of bacteria. Cuprous oxide (Cu2O) has been recognized as potential visible light active photocatalyst for antimicrobial applications due to its large bandgap. The current review highlights the antimicrobial properties of various Cu2O-based photocatalyst and their potential use as coatings. This review article will introduce the related parameters in Cu2O-based photocatalyst applications as antimicrobial coatings in order to provide better understanding on achieving excellent performance in photocatalytic disinfection. This review may be beneficial in guiding photocatalyst research for antimicrobial applications in the visible light region. Photocatalysis ; Antimicrobial ; Coating ; Contamination ; Materials science ; Nanotechnology ; Pathogenic bacteria ; Visible spectrum ; Chemistry ; Microbiology ; Bacteria ; Biology Copper-based nanomaterials and applications ; Advanced Photocatalysis Techniques ; Advanced Nanomaterials in Catalysis
Authors: Daniel Höche | Christian Feiler
Source: BHM Berg- und Hüttenmännische Monatshefte (article, 2022-12-23)
Field: Materials Science — Materials Chemistry

Corrosion Simulations for Automotive Applications Abstract Digitisation is making huge progress, and it is not stopping at automotive corrosion either. Within the entire automotive material life cycle, computer-aided approaches can already assist corrosion engineering and management today. From constructive corrosion protection on galvanically active hybrid constructions to the virtual design of active or passive corrosion protection systems, everything is possible. We are already very close to the goal of a continuous and realisable digital corrosion twin, but the complete integration into existing value chains is far from complete. This article provides an insight into current research and development and discusses the bottlenecks that still exist. The role of data or data collection and the smart combination of data- and physics-based modelling approaches are discussed. The possibilities and scope of applications of artificial intelligence methods for automotive corrosion topics are addressed. Concrete application scenarios are outlined by using examples, and the next work steps are derived. Automotive industry ; Scope (computer science) ; Corrosion ; Constructive ; Computer science ; Systems engineering ; Engineering ; Manufacturing engineering ; Construction engineering ; Materials science ; Process (computing) Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Qisheng Feng | Chonghe Li
Source: IntechOpen eBooks (review, 2022-09-23)
Field: Materials Science — Materials Chemistry

Low-Cost Preparation Technologies for Titanium Alloys: A Review The titanium industry has been developing for nearly 70 years since the birth of Ti-6Al-4 V alloy. Due to its high specific strength, high and low-temperature resistance, corrosion resistance and good biocompatibility, titanium alloy is used in aerospace, marine engineering, and biomedical fields. However, the high production cost of titanium alloys currently limits their widespread use like steel and aluminum alloys. Therefore, the low-cost preparation technology for titanium alloys becomes hot research in recent years. This chapter provides a comprehensive overview of low-cost preparation technologies for titanium alloys from four aspects: raw materials, melting, hot working and machining, and advanced technologies. This review would be of interest to scholars in related fields. Titanium alloy ; Materials science ; Titanium ; Aerospace ; Metallurgy ; Corrosion ; Specific strength ; Biocompatibility ; Raw material ; Alloy ; Engineering ; Composite material Titanium Alloys Microstructure and Properties ; Additive Manufacturing Materials and Processes ; Advanced materials and composites
Authors: Deming Chen | Chunyan Xu | Haoran Ye | Yang Shi | Yequan Sheng | Shengbo Ge | Minglong Zhang | Hui Wang
Source: Polymers (article, 2022-09-02)
Field: Materials Science — Polymers and Plastics

New Poplar-Derived Biocomposites via Single-Step Thermoforming Assisted by Phosphoric Acid Pretreatment One-step thermoforming represents an effective approach to preparing glue-free biocomposites. This study aimed to produce glue-free biocomposites with high-temperature resistance and mechanical properties using phosphoric acid pretreatments combined with thermoforming. Due to the hot-moulding process, the cell wall was destroyed, which allowed the fibres to adhere closely together. Most hemicelluloses were hydrolysed through pretreatment with phosphoric acid, and the contact area between the cellulose and lignin was significantly increased. The biocomposites prepared by ball milling demonstrated remarkable flexural strength (49.03 MPa) and tensile strength (148.23 MPa). Moreover, they had excellent thermal stability, with the maximum temperature for pyrolysis rate at 374 °C, which was much higher than that of poplar (337 °C). In addition, the material released no formaldehyde during the preparation process, which is in line with the concept of green production. Thermoforming ; Materials science ; Phosphoric acid ; Ultimate tensile strength ; Composite material ; Cellulose ; Flexural strength ; Lignin ; Thermal stability ; Hydrolysis ; Triethanolamine ; Chemical engineering ; Chemistry ; Organic chemistry Natural Fiber Reinforced Composites ; Advanced Cellulose Research Studies ; biodegradable polymer synthesis and properties
Authors: Jianyu Sun | Zhonghua Ni | Yanxin Liu
Source: Wireless Communications and Mobile Computing (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Reliability and Life Prediction Algorithms of Insulated Cables Based on Wireless Network Communication Since the size of the power system is getting larger, the power of the transmission and electrical power generation also increase, and the safety operation of the transmission and electrical power is becoming more and more important. This article is intended to study algorithm for reliability and life prediction based on wireless network communication. This paper first studies the energy consumption of wireless network communication, analyzes the maximization of network life, and then evaluates the thermal aging characteristics and life of XLPE cable insulation based on wireless communication. Through model establishment and analysis, when the reliability is below 50%, the reliability of the cable is basically not guaranteed. It is necessary to formulate an update and replacement plan to ensure the safe and stable operation of the power grid. Computer science ; Reliability (semiconductor) ; Wireless ; Reliability engineering ; Transmission (telecommunications) ; Wireless network ; Power transmission ; Power (physics) ; Telecommunications network ; Computer network ; Telecommunications ; Engineering High voltage insulation and dielectric phenomena ; Thermal Analysis in Power Transmission ; Power Line Communications and Noise
Authors: Niamh Mac Fhionnlaoich | Yang Ye | Runzhang Qi | Federico Galvanin | Stefan Guldin
Source: ChemRxiv (preprint, 2022-11-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

DoE-It-Yourself: A Case Study for Implementing Design of Experiments into Nanoparticle Synthesis Predictable and repeatable outcome is a major issue in nanoparticle synthesis. Traditionally, a one-factor-at-a-time (OFAT) method is relied upon to investigate and optimise synthetic processes; however, this method is inefficient and often misleading. Design of experiments (DoE), in contrast, can provide a greater amount of information in fewer experiments and lends itself to more reproducible results. Nevertheless, DoE techniques are only used by a relatively low number of practitioners in nanoparticle research. Here, we provide a step-by-step tutorial for the synthesis of oleylamine-capped gold nanoparticles (AuNPs). Through the use of DoE, we are able to achieve a marked reduction in dispersity and develop a model for detailed control over the mean diameter of the nanoparticle populations. Principles of the case study presented herein are applicable and should serve for facile implementation of DoE to other synthetic routes. Oleylamine ; Nanoparticle ; Design of experiments ; Computer science ; Nanotechnology ; Design elements and principles ; Biochemical engineering ; Materials science ; Engineering ; Mathematics ; Software engineering Gold and Silver Nanoparticles Synthesis and Applications
Authors: Xuefeng Liu | Changsheng Liu | Jianxin Xie
Source: Strategic Study of CAE (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Strategy for Promoting the Basic Capabilities of Frontier New Materials Industry In this study, we focus on the current status and problems regarding the basic capabilities of the frontier new materials industry in advanced fields such as brain-like intelligence, artificial intelligence, deep-space exploration, network security, and efficient energy conversion. Considering the phased development plans for 2025 and 2035, we propose development goals and strategies for promoting the basic capabilities of the frontier new materials industry in China, in terms of scientific and technological innovation, support, competitiveness, sustainable development, infrastructure construction, and the industrial environment. To meet the requirements of the new round of scientific and technological revolution and industrial transformation for frontier new materials, countermeasures and suggestions are proposed from the perspectives of material genetic engineering, double circulation, carbon peak and carbon neutrality, and the testing and characterization of independent frontier new materials. Frontier ; Industrial Revolution ; Space (punctuation) ; Engineering management ; Engineering ; Industrial organization ; Computer science ; Business ; Political science Machine Learning in Materials Science
Authors: Eugen Hruška | Liang Zhao | Fang Liu
Source: ChemRxiv (preprint, 2022-12-13)
Field: Materials Science — Materials Chemistry

Ground truth explanation dataset for chemical property prediction on molecular graphs Interpretation of chemistry on an atomic scale improves with explainable artificial intelligence (XAI). The parts of the molecule with the most significant influence on the chemical property of interest can be visualized with atomwise and bondwise attributions. Nonetheless, the attributions from different XAI methods regularly disagree substantially, causing uncertainty about which explanation is correct. To determine a ground truth for attributions, we define chemical operations which avoid alchemical steps or approximations and allow extracting one attribution per atom or bond from existing datasets of chemical properties. This general procedure allows for generating large datasets of ground truth attributions. The approach allowed us to create a ground truth explanation dataset with more than 5 million data points for the HOMO-LUMO gap chemical property. This open-source dataset of atomistic ground truth explanations may serve as a reference for XAI approaches. Attribution ; Property (philosophy) ; Ground truth ; Interpretation (philosophy) ; Computer science ; Common ground ; Artificial intelligence ; Data mining ; Epistemology ; Philosophy ; Psychology ; Social psychology Machine Learning in Materials Science ; Computational Drug Discovery Methods ; History and advancements in chemistry
Authors: Nicola Porta | Alexander V. Fejzagić | Kathryn Dumschott | Beatrix Paschold | Björn Usadel | Jörg Pietruszka | Thomas Claßen | Holger Gohlke
Source: Catalysts (article, 2022-10-08)
Field: Chemistry — Inorganic Chemistry

Identification and Characterization of the Haloperoxidase VPO-RR from Rhodoplanes roseus by Genome Mining and Structure-Based Catalytic Site Mapping Halogenating enzymes have evolved in considerable mechanistic diversity. The apparent need for secondary metabolism coincides with the current need to introduce halogens in synthetic products. The potential of halogenating enzymes and, especially, vanadate-dependent haloperoxidases has been insufficiently exploited for synthetic purposes. In this work, we identified potential halogenase sequences by screening algal, fungal, and protobacterial sequence databases, structural modeling of putative halogenases, and mapping and comparing active sites. In a final step, individual haloperoxidases were expressed and kinetically characterized. A vanadate-dependent haloperoxidase from Rhodoplanes roseus was heterologously expressible by E. coli and could be purified to homogeneity. The kinetic data revealed a higher turnover number than the known VClPO-CI and no inhibitory effect from bromide, rendering this enzyme a promising biocatalyst. Other predicted haloperoxidases were not expressed successfully yet but these enzymes were predicted to be present in a wide taxonomic variety. Enzyme ; Biochemistry ; Active site ; Chemistry ; Computational biology ; Bromide ; Stereochemistry ; Biology ; Combinatorial chemistry ; Organic chemistry Vanadium and Halogenation Chemistry ; Polyoxometalates: Synthesis and Applications ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Safa Al-alwani | Aseel Almashaleh
Source: Journal of Basic and Applied Research in Biomedicine (article, 2022-10-30)
Field: Materials Science — Materials Chemistry

Silver Nanoparticles' Therapeutic Antibacterial, Antiproliferative, and Toxicological Effects. Silver nanoparticles, among others, have broad-spectrum antimicrobial properties. Silver nanoparticles have suppressed dangerous microorganisms in medical and agricultural settings in several studies. Chemicals are harmful to humans and the environment, raising awareness of bioactive synthetic methods. These methods produce nanoparticles with better physicochemical qualities, stability, and toxicity. Biogenic nanoparticles can be made from bacterial and fungal byproducts that reduce and stabilize. Encapsulating these nanoparticles with biomolecules from the producing organisms may boost stability and biological activity. Nanoparticles' quick, clean, cheap, and ecological biologic manufacturing technique increases biocompatibility. Silver nanoparticles affect fish, algae, cell-based in vitro procedures, and microbes. Even though most of these studies were done quickly in well-regulated labs with much higher silver ion concentrations than in real life. Many silver types undergo long-term chemical transformation at extremely low levels (ng/L to g/L) in aquatic ecosystems. Thus, silver nanoparticles' environmental and health hazards need additional investigation. Recently detected antimicrobial silver at 10102 μg/mL. Multiple processes make silver nanoparticles dangerous. Basic (Ag0) and monovalent (Ag+) silver are most poisonous. Silver framework free ions affect silver toxicity. ROS damage DNA when elemental or zero-valent silver penetrates tissues. Packaged foods, contaminated water, swimming pools, antifouling, nasal and throat medicines, and other pharmaceuticals include silver nanoparticles. Consumption accumulates silver ions in subcutaneous fat. Prolonged exposure causes argyria-blue-gray skin. Silver inhibits Na+ and Cl absorption, disrupting electrolytes. Airborne silver nanoparticles may influence chronic pulmonary disease patients. Silver ions oxidize enzyme thiols, hindering electron transport and DNA replication. Ag+ rapidly damages DNA and RNA. Silver nanoparticle breakdown into silver ions creates germ-killing ROS. Silver nanoparticles are more hazardous than silver ions in the same atmosphere. Silver nanoparticle ; Chemistry ; Nanoparticle ; Biocompatibility ; Nanotechnology ; Ecotoxicity ; Environmental chemistry ; Nuclear chemistry ; Toxicity ; Materials science ; Organic chemistry Nanoparticles: synthesis and applications