jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shakar Mammadova | Sadegh Rostamnia
Source: Journal of Nanomaterials (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

The Ecogeographical Impact of Air Pollution in the Azerbaijan Cities: Possible Plant/Synthetic‐Based Nanomaterial Solutions The current paper deals with the major causes of air pollution in the big cities of Azerbaijan. In this context, industrial gas wastes and transport systems are the most important sources of air pollution. Also, relevant factors following the intensity of air pollution have recently been recognized. The motor transport system and its detrimental effects on human health are tightly connected with air pollution. Therefore, the use of ecological and geographical data could be an efficient approach to preventing air pollution in urban regions. Also, the advantage of nanotechnology in removing air contaminants has been introduced as a promising solution. Nanomaterials can serve as nano adsorbents, nanocatalysts, nano filters/membranes, and nanosensors in air pollution remediation. Moreover, the green synthesis of nanomaterials from plant‐based origins is promising in this context. Also, nanotechnology is a robust candidate for the production of green and sustainable energy resources. In a nutshell, recommendations on the prevention and alleviation of air pollution, as well as the methods of refining the urban environment and controlling polluting agents are represented. Air pollution ; Context (archaeology) ; Pollution ; Environmental science ; Environmental pollution ; Environmental engineering ; Environmental planning ; Environmental protection ; Geography Nanoparticles: synthesis and applications ; Air Quality and Health Impacts ; COVID-19 impact on air quality
Authors: Xiaohan Guo | Jinsu Lu | Yu Li | Jianhong Li | Wei‐Ping Huang
Source: Photonics (article, 2022-07-23)
Field: Materials Science — Surfaces, Coatings and Films

Inverse Design for Coating Parameters in Nano-Film Growth Based on Deep Learning Neural Network and Particle Swarm Optimization Algorithm The NN (neural network)-PSO (particle swarm optimization) method is demonstrated to be able to inversely extract the coating parameters for the multilayer nano-films through a simulation case and two experimental cases to verify its accuracy and robustness. In the simulation case, the relative error (RE) between the average layer values and the original one was less than 3.45% for 50 inverse designs. In the experimental anti-reflection (AR) coating case, the mean thickness values of the inverse design results had a RE of around 5.05%, and in the Bragg reflector case, the RE was less than 1.03% for the repeated inverse simulations. The method can also be used to solve the single-solution problem of a tandem neural network in the inverse process. Particle swarm optimization ; Artificial neural network ; Inverse ; Robustness (evolution) ; Algorithm ; Inverse problem ; Coating ; Computer science ; Materials science ; Nano- ; Approximation error ; Optics ; Mathematics ; Physics ; Artificial intelligence ; Composite material ; Geometry ; Mathematical analysis Optical Coatings and Gratings ; Surface Roughness and Optical Measurements ; Nanofabrication and Lithography Techniques
Authors: Allison Green | Sanket Kadulkar | Zachary M. Sherman | Thomas M. FitzSimons | Charles K. Ofosu | Jiajun Yan | David Zhao | Ján Ilavský | Adrianne M. Rosales | Brett A. Helms | Venkat Ganesan | Thomas M. Truskett | Delia J. Milliron
Source: The Journal of Physical Chemistry C (article, 2022-11-07)
Field: Materials Science — Surfaces, Coatings and Films

Depletion-Driven Assembly of Polymer-Coated Nanocrystals Depletion-driven assembly has been widely studied for micrometer-sized colloids, but questions remain at the nanoscale where the governing physics are impacted by the stabilizing surface ligands or wrapping polymers, whose length scales are on the same order as those of the colloidal core and the depletant. Here, we probe how wrapping colloidal tin-doped indium oxide nanocrystals with polymers affects their depletion-induced interactions and assembly in solutions of poly(ethylene glycol). Copolymers of poly(acrylic acid) grafted with poly(ethylene oxide) provide nanocrystal wrappings with different effective polymer graft densities and molecular weights. (Ultra)small-angle X-ray scattering, coarse-grained molecular dynamics simulation, and molecular thermodynamic theory were combined to analyze how depletant size and polymer wrapping characteristics affect depletion interactions, structure, and phase behavior. The results show how depletant molecular weight, as well as surface density and molecular weight of polymer grafts, sets thresholds for assembly. These signatures are unique to depletion-driven assembly of nanoscale colloids and mirror phase behaviors of grafted nanoparticle–polymer composites. Optical and rheological responses of depletion-driven assemblies of nanocrystals with different polymer shell architectures were probed to learn how their structural differences impact properties. We discuss how these handles for depletion-driven assembly at the nanoscale may provide fresh opportunities for designing responsive depletion interactions and dynamically reconfigurable materials. Polymer ; Materials science ; Nanocrystal ; Nanoscopic scale ; Ethylene oxide ; Nanotechnology ; Nanoparticle ; Oxide ; Colloid ; Ethylene glycol ; Dewetting ; Molecular dynamics ; Dispersity ; Copolymer ; Indium tin oxide ; Chemical engineering ; Phase (matter) ; Chemical physics ; Polymer chemistry ; Chemistry ; Thin film ; Composite material ; Organic chemistry ; Computational chemistry Polymer Surface Interaction Studies ; Quantum Dots Synthesis And Properties ; Pickering emulsions and particle stabilization
Authors: Xiushuo Zhang | Xiaolong Zhao | Hongsheng Li | Xiaorui Hao | Jing Xu | Jingjing Tian | Yong Wang
Source: Frontiers in Chemistry (review, 2022-02-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Detection Methods of Nanoparticles Synthesized by Gas-Phase Method: A Review The detection of nanoparticles is the basis of the study of synthesis mechanism, active regulation of the synthesis process, and the study of nanoparticle properties after synthesis. It is significantly meaningful to the academia and engineering industry. Although there are many relevant detection methods at present, each method has its own advantages and disadvantages, and their measurement quantity and application conditions are also different. There is a lack of unified sorting and generalization. In this paper, the significance of detection of nanoparticles synthesized by a gas-phase method is introduced, the development of detection technology is reviewed, and the future is prospected. It is hoped that this paper will provide a reference for the detection of nanoparticles under various conditions and for the development of new detection methods. Nanoparticle ; Nanotechnology ; Gas phase ; Computer science ; Sorting ; Process (computing) ; Biochemical engineering ; Process engineering ; Chemistry ; Materials science ; Engineering ; Algorithm ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Tahereh Nematiaram | Alessandro Troisi
Source: Chemistry of Materials (article, 2022-04-25)
Field: Materials Science — Materials Chemistry

Feasibility of p-Doped Molecular Crystals as Transparent Conductive Electrodes via Virtual Screening Transparent conducting materials are an essential component of optoelectronic devices. It is proven difficult, however, to develop high-performance materials that combine the often-incompatible properties of transparency and conductivity, especially for p-type-doped materials. In this work, we have employed a large set of molecular semiconductors extracted from the Cambridge Structural Database to evaluate the likelihood of transparent conducting material technology based on p-type-doped molecular crystals. Candidates are identified imposing the condition of high highest occupied molecular orbital (HOMO) energy level (for the material to be easily dopable), high charge carrier mobility (for the material to display large conductivity when doped), and a high threshold for energy absorption (for the material to absorb radiation only in the ultraviolet). The latest condition is found to be the most stringent criterion in a virtual screening protocol on a database composed of structures with sufficiently wide two-dimensional (2D) electronic bands. Calculation of excited-state energy is shown to be essential as the HOMO-lowest unoccupied molecular orbital (LUMO) gap cannot be reliably used to predict the transparency of this material class. Molecular semiconductors with desirable mobility are transparent because they display either forbidden electronic transition(s) to the lower excited states or small exchange energy between the frontier orbitals. Both features are difficult to design but can be found in a good number of compounds through virtual screening. Molecular orbital ; Doping ; HOMO/LUMO ; Materials science ; Band gap ; Semiconductor ; Excited state ; Optoelectronics ; Chemical physics ; Molecule ; Chemistry ; Atomic physics ; Physics Machine Learning in Materials Science ; Organic Electronics and Photovoltaics ; Organic and Molecular Conductors Research
Authors: Michael Arnold | Julia Katzmann | Aakash Ashok Naik | Arno L. Görne | Thomas Härtling | Janine George | Christiane Schuster
Source: Journal of Materials Chemistry C (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Investigations on electron beam irradiated rare-earth doped SrF<sub>2</sub> for application as low fading dosimeter material: evidence for and DFT simulation of a radiation-induced phase A recent approach to measure electron radiation doses in the kGy range is the use of phosphors with an irradiation dose-dependent luminescence decay time. Dosimeter ; Materials science ; Phosphor ; Irradiation ; Luminescence ; Radiation ; Rare earth ; Doping ; Phase (matter) ; Radiochemistry ; Fading ; Electron ; Cathode ray ; Range (aeronautics) ; Optically stimulated luminescence ; Optoelectronics ; Optics ; Nuclear physics ; Physics ; Chemistry ; Composite material ; Electrical engineering Luminescence Properties of Advanced Materials ; Radiation Detection and Scintillator Technologies ; Nuclear Physics and Applications
Authors: Jingyi Zhao | Xiaoyan Zheng
Source: Frontiers in Chemistry (review, 2022-01-12)
Field: Materials Science — Materials Chemistry

Progress on Exploring the Luminescent Properties of Organic Molecular Aggregates by Multiscale Modeling Luminescent molecular aggregates have attracted worldwide attention because of their potential applications in many fields. The luminescent properties of organic aggregates are complicated and highly morphology-dependent, unraveling the intrinsic mechanism behind is urgent. This review summarizes recent works on investigating the structure-property relationships of organic molecular aggregates at different environments, including crystal, cocrystal, amorphous aggregate, and doped systems by multiscale modeling protocol. We aim to explore the influence of intermolecular non-covalent interactions on molecular packing and their photophysical properties and then pave the effective way to design, synthesize, and develop advanced organic luminescent materials. Luminescence ; Cocrystal ; Amorphous solid ; Intermolecular force ; Nanotechnology ; Materials science ; Chemical physics ; Molecular dynamics ; Aggregate (composite) ; Molecule ; Chemistry ; Computational chemistry ; Organic chemistry ; Hydrogen bond Luminescence and Fluorescent Materials ; Covalent Organic Framework Applications ; Perovskite Materials and Applications
Authors: Jinyu Gu | Xinxin Song | Yongdang Chen
Source: Science Progress (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Method for identifying the impact load condition of thin-walled structure damage based on PSO-BP neural network Thin-walled structures (TWS) were widely used in engineering equipment, and may be subjected to impact loads to produce different degrees of structural damage during application. However, it is a difficult problem to determine the impact load conditions for these structural damages. In this study, we developed a novel method of identifying the impact load condition of the thin-walled structure damage, which is based on particle swarm optimization-backpropagation (PSO-BP) neural network. First, the known impact position and velocity are applied to the finite element model (FEM) of the TWS to produce permanent plastic deformation, and to fit the characteristic shape of the deformation is needed by invoking the multivariate polynomial function. Then, the method is devoted to build a basic data set. With impact position and velocity as input and function coefficients as output, a model of extended PSO-BP neural network is established. Besides, the basic sample set is expanded to solve the lack of samples. Ultimately, utilizing the expanded total sample set as training data, function coefficients, impact position and velocity will be outputted. On the basis of the known functional coefficients of deformed surfaces, a model of predictive PSO-BP neural network is established and predicted. Furthermore, we predicted the collision position and velocity using a conventional BP neural network in the same way. Finally, the predicted impact position and velocity is compared with the analysis results of the FEM, which verifies that the PSO-BP neural network algorithm has high accuracy. Particle swarm optimization ; Artificial neural network ; Finite element method ; Position (finance) ; Backpropagation ; Computer science ; Control theory (sociology) ; Algorithm ; Function (biology) ; Structural engineering ; Engineering ; Artificial intelligence High-Velocity Impact and Material Behavior ; Rock Mechanics and Modeling ; Structural Integrity and Reliability Analysis
Authors: Gabriel Dan Suditu | Elena-Niculina Drăgoi | Alexandra Georgiana Apostică | Andra Maria Mănăilă | V Radu | Adrian Cătălin Puițel | Mircea Teodor Nechita
Source: Adsorption Science & Technology (article, 2022-01-01)
Field: Chemistry — Analytical Chemistry

Artificial Intelligence-Based Tools for Process Optimization: Case Study—Bromocresol Green Decolorization with Active Carbon This study highlights the benefits of optimizing the decolorization of bromocresol green (a colorant/pH indicator widely used in the industry, whose degradation produces toxic byproducts) by adsorption on active carbon. A set of experiments were planned and performed based on the design of experiments methodology for the following parameters: the colorant concentration (0.009-0.045 g/L), the amount of adsorbent (0.5-3 g/L), and the contact time (60-240 min). Modeling and optimization strategies were employed to determine the working conditions leading to efficiency maximization. Using the response surface methodology, the optimum values of the primary process parameters were established. In addition, a modified bacterial foraging optimization algorithm was applied as an alternative optimizer in combination with artificial neural networks in order to determine multiple combinations of parameters that can lead to maximum process efficiency. Different solutions were obtained with the considered strategies, and the maximum efficiency obtained was &gt;99%. The study emphasizes that adsorption on active carbon is an effective method for bromocresol green decolorization in wastewater that can be further improved using advanced optimization methods. Bromocresol green ; Adsorption ; Chemistry ; Bromocresol purple ; Response surface methodology ; Wastewater ; Process optimization ; Carbon fibers ; Process (computing) ; Pulp and paper industry ; Process engineering ; Biochemical engineering ; Chromatography ; Environmental engineering ; Computer science ; Environmental science ; Algorithm ; Organic chemistry Dye analysis and toxicity ; Water Quality Monitoring and Analysis ; Adsorption and biosorption for pollutant removal
Authors: Muhammad Badaruddin | Nur Ahmad | Erni Salasia Fitri | Aldes Lesbani | Risfidian Mohadi
Source: Science & Technology Indonesia (article, 2022-10-31)
Field: Materials Science — Materials Chemistry

Hydrochar and Humic Acid as Template of ZnAl Layered Double Hydroxide for Adsorption of Phenol The adsorbents potential ZnAl-LDH, ZnAl-Hydrochar, and ZnAl-Humic acid were prepared using the coprecipitation method. The adsorbents were characterization by XRD, FTIR, and BET analysis. XRD peaks of ZnAl-LDH at 10.29°, 20.07°, 29.59°, 32.12°, 34.02°, 48.06°, and 60.16°. The FTIR absorption peak was observed at 3400-3500 cm−1, 1600-1700 cm−1, 1381 cm−1, 1000 cm−1, 500-700 cm−1. All adsorbents exhibited N2 adsorption-desorption isotherms type IV classified as a mesoporous structure (pore size= 2-50 nm). The surface areas of composites were higher than LDH and following order: ZnAl-Hydrochar &gt; ZnAl-Humic acid &gt; ZnAl-LDH. The kinetic parameter showed the pseudo-second-order kinetics model. The maximum adsorption capacity of ZnAl-LDH, ZnAl-Hydrochar, and ZnAl-Humic acid were 48.077 mg/g, 90.090 mg/g, 94.340 mg/g, respectively; with Freundlich isotherm model. Reusability after 5 times of ZnAl-LDH, ZnAl-Hydrochar, and ZnAl-Humic acid in the range 49.81-0.890%, 95.92-9.84%, and 70.02-5.72%, respectively. The adsorbent can be used up to 3 times. Humic acid ; Adsorption ; Coprecipitation ; Hydroxide ; Fourier transform infrared spectroscopy ; Mesoporous material ; Nuclear chemistry ; Freundlich equation ; Chemistry ; Phenol ; Desorption ; Inorganic chemistry ; Chemical engineering ; Organic chemistry ; Catalysis Covalent Organic Framework Applications ; Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal
Authors: Shahab Bazri | Carlo Mapelli | Silvia Barella | Andrea Gruttadauria | Davide Mombelli | Caiyi Liu
Source: Journal of the Brazilian Society of Mechanical Sciences and Engineering (review, 2022-05-26)
Field: Materials Science — Materials Chemistry

Mechanical and tribo-metallurgical behavior of 17-4 precipitation hardening stainless steel affected by severe cold plastic deformation: a comprehensive review article Abstract This article comprehensively reviews the mechanical properties and tribo-metallurgical behavior of 17-4 precipitation hardening stainless steel (17-4PH SS) during and after cold plastic deformation. Referring to the scientific literature, stainless steels are one of the few types of ferrous alloys which could be appropriately set up through cold working processes in the forms of sheets or other shapes. Likewise, some other metal alloys such as mild low-carbon-based steels, copper and its alloys, aluminum alloys, and some others are the few types of metal alloys which have this capability. On the other hand, in engineering applications, there are several types of mechanical failures, which must be taken into account to investigate the mechanical behavior and tribo-metallurgical properties of any targeted materials. For example, corrosion resistance, wear resistance, and fatigue failure are investigated according to the microstructural studies, comprising of the grain size, grain boundaries, orientations, dislocations, and so on. Based on the published results, focusing on 17-4PH SS, one of the most main effective factors on mechanical and tribo-metallurgical performance is the grain size. Also, the favorable balance of two mechanical properties of strength and ductility has been reported as a dilemma in the materials science, and the problem delineates upon the limitations of numerous structural materials potentials. Following the failure analysis of the materials, in order to diminish the damages caused by fretting fatigue some methods such as ultrasonic processes are applied for the treatment of 17-4PH SS via changing the microstructure, residual stress, and other parameters. Also, through the other cold deformation technologies, the nanostructured surface layer with highly upgraded mechanical properties of several ultrasonic surface rolling process-treated 17-4PH SS has been obtained. To this end, such cold working processes on 17-4PH SS and their subsequent results are elaborated in this review paper. Graphical abstract Materials science ; Metallurgy ; Precipitation hardening ; Ductility (Earth science) ; Microstructure ; Corrosion ; Severe plastic deformation ; Strain hardening exponent ; Hardening (computing) ; Fretting ; Creep ; Composite material Metal Alloys Wear and Properties ; Microstructure and Mechanical Properties of Steels ; Surface Treatment and Residual Stress
Authors: Ekaterina Babich | Igor Reduto | A. A. Lipovskiĭ
Source: Nanomaterials (article, 2022-11-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Diffusive Formation of Au/Ag Alloy Nanoparticles of Governed Composition in Glass For the first time we show that the introduction of silver ions in the glass containing gold nanoparticles (NPs) and additional heat treatment of the glass in the air lead to the formation of Au/Ag alloy NPs. The proposed approach makes it possible to position localized surface plasmon resonance of the NPs by selecting the heat treatment temperature, which determines the silver proportion in the alloy NPs. This allows for expanding customizability of NPs for applications in surface-enhanced Raman scattering spectroscopy, catalysis and biochemistry. Developed technique benefits from the presence of silver in the glass in ionic form, which prevents the oxidation of silver and provides stable preparation of Au/Ag alloy NPs. Alloy ; Surface plasmon resonance ; Materials science ; Nanoparticle ; Silver nanoparticle ; Ionic bonding ; Raman scattering ; Raman spectroscopy ; Chemical engineering ; Spectroscopy ; Nanotechnology ; Ion ; Metallurgy ; Chemistry ; Optics ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Quantum Dots Synthesis And Properties ; Laser-Ablation Synthesis of Nanoparticles
Authors: H. Rojas‐Chávez | Alan Miralrio | J. M. Juárez‐García | G. Carbajal-Franco | H. Cruz‐Martínez | F. Montejo‐Alvaro | Manuel A. Valdés-Madrigal
Source: International Journal of Molecular Sciences (article, 2022-09-23)
Field: Materials Science — Materials Chemistry

A Comparative DFT Study on Process Control Agents in the Mechanochemical Synthesis of PbTe A process control agent is an organic additive used to regulate the balance between fracturing and mechanical kneading, which control the size of the as-milled particles. Tributyl phosphate (TBP) is evaluated to act as surface modifier of PbTe, and it is compared with the results obtained using formaldehyde (CH<sub>2</sub>O). In order to elucidate the nature of the interaction between TBP and the PbTe surface, global and local descriptors were calculated via the density functional theory. First, TBP and CH<sub>2</sub>O molecules are structurally optimized. Then, vertical ionization energies as well as vertical electron affinities are calculated to elucidate how both molecules behave energetically against removal and electron gain, respectively. The results were compared with those obtained from the electrostatic potential mapped on the van der Waals isosurface. It is inferred that the theoretical insights are useful to propose adsorption modes of TBP and CH<sub>2</sub>O on the PbTe surface, which are usable to rationalize the facets exposed by PbTe after the surface treatment. The optimized structures of the compound systems showed a close correlation between the surface energy shift (Δγ) and the PbTe facets exhibited. Finally, a Wulff construction was built to compare the usage of TBP and CH<sub>2</sub>O molecules in PbTe morphology. Tributyl phosphate ; Molecule ; Density functional theory ; Adsorption ; Chemical physics ; van der Waals force ; Materials science ; Surface (topology) ; Computational chemistry ; Chemistry ; Physical chemistry ; Organic chemistry ; Extraction (chemistry) Advanced Thermoelectric Materials and Devices ; nanoparticles nucleation surface interactions ; Thermal and Kinetic Analysis