jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rodrigo Calvo | Andreas Thon | Asís Saad | Antonio Salvador-Mátar | Miguel Manso‐Silván | Óscar Ahumada | Valerio Pini
Source: Research Square (preprint, 2022-07-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Size characterization of Plasmonic Nanoparticles with Dark-Field Single Particle Spectrophotometry Abstract Plasmonic nanoparticles are widely used in multiple scientific and industrial applications. Although many synthesis methods have been reported in the literature throughout the last decade, controlling the size and shape of large populations still remains as a challenge. As size and shape variations have a strong impact in their plasmonic properties, the need to have metrological techniques to accurately characterize their morphological features is peremptory. We present a new optical method referred as Dark-Field Single Particle Spectrophotometry which is able to measure the individual sizes of thousands of particles with nanometric accuracy in just a couple of minutes. Our method also features an easy sample preparation, a straightforward experimental setup inspired on a customized optical microscope, and a measurement protocol simple enough to be carried out by untrained technicians. As a proof of concept, thousands of spherical nanoparticles of different sizes have been measured, and after a direct comparison with metrological gold standard electron microscopy, a discrepancy of 3% has been attested. Although its feasibility has been demonstrated on spherical nanoparticles, the true strengthness of the method is that it can be generalized also to nanoparticles with arbitrary shapes and geometries, thus representing an advantageous alternative to the gold-standard electron microscopy. Metrology ; Dark field microscopy ; Plasmon ; Characterization (materials science) ; Particle (ecology) ; Nanoparticle ; Colloidal gold ; Nanotechnology ; Materials science ; Particle size ; Electron microscope ; Optical microscope ; Optics ; Field (mathematics) ; Microscopy ; Scanning electron microscope ; Physics ; Chemistry ; Mathematics Gold and Silver Nanoparticles Synthesis and Applications
Authors: Maria Frizzarin | Giulio Visentin | Alessandro Ferragina | Elena Hayes | Antonio Bevilacqua | Bhaskar Dhariyal | Katarina Domijan | Hussain Khan | Georgiana Ifrim | Thach Le Nguyen | Joe Meagher | Laura Menchetti | Ashish Kumar Singh | Suzy Whoriskey | Robert Williamson | Martina Zappaterra | Alessandro Casa
Source: Strathprints: The University of Strathclyde institutional repository (University of Strathclyde) (preprint, 2022-10-10)
Field: Chemistry — Analytical Chemistry

Classification of cow diet based on milk mid infrared spectra: a data analysis competition at the "International workshop of spectroscopy and chemometrics 2022" In April 2022, the Vistamilk SFI Research Centre organized the second edition of the "International Workshop on Spectroscopy and Chemometrics - Applications in Food and Agriculture". Within this event, a data challenge was organized among participants of the workshop. Such data competition aimed at developing a prediction model to discriminate dairy cows' diet based on milk spectral information collected in the mid-infrared region. In fact, the development of an accurate and reliable discriminant model for dairy cows' diet can provide important authentication tools for dairy processors to guarantee product origin for dairy food manufacturers from grass-fed animals. Different statistical and machine learning modelling approaches have been employed during the workshop, with different pre-processing steps involved and different degree of complexity. The present paper aims to describe the statistical methods adopted by participants to develop such classification model. Chemometrics ; Linear discriminant analysis ; Competition (biology) ; Product (mathematics) ; Computer science ; Agricultural science ; Artificial intelligence ; Mathematics ; Machine learning ; Biology Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Advanced Chemical Sensor Technologies
Authors: Ákos Godó | K. Aoki | Atsushi Nakagawa | Yasushi Yagi
Source: IEEE Access (article, 2022-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Single Shot Residue Localization and Classification in Crystallographic Electron Density Maps Despite constant advances in X-ray crystallography, the resolution of the acquired electron density maps still poses a serious limit on protein protein structural model building efforts. Furthermore, the currently available toolkits require hours or even days for model building. Methods capable of processing a large volume of samples in a short time which can also handle low resolution samples are needed. This work proposes a neural network-based approach to locate and classify residues in crystallographic electron density maps automatically in a single forward pass without relying on the protein’s residue sequence. Our proposed method shows an average 23.53% increase in accuracy over our previous approach and also compares favorably to currently available toolkits. It can process protein samples in seconds on consumer-grade hardware saving significant time and resources. Residue (chemistry) ; Single shot ; Crystallography ; Computer science ; Artificial intelligence ; Pattern recognition (psychology) ; Physics ; Chemistry ; Optics Electron and X-Ray Spectroscopy Techniques ; Machine Learning in Materials Science ; Advanced Electron Microscopy Techniques and Applications
Authors: Zdenek Suchanek
Source: Digital Repository (National Repository of Grey Literature) (article, 2022-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

The Inventory of Contaminated Sites in the Czech republic (NIKM 2019–2021) The complete National inventory of contaminated sites (NIKM) took place in the years 2009 – 2021 in two phases, both co-financed from the EU Cohesion fund. The basic goal of NIKM was the capture and basic evaluation of the most complete number of contaminated sites/potentially contaminated sites (CSs hereinafter) on the territory of the entire country. The 1st stage of NIKM focused on the methodology of the inventory, its testing and collection of the main data sources. The 2nd stage of NIKM (2018-2021) was completed on 31.12.2021. CENIA teams and suppliers selected via public tender participated in the project. 30,020 CSs or CSs clues were inspected of which 8,643 sites were evaluated as CSs. From other sources, 1491 newly evaluated localities were registered. In result, a total of 10,134 assessed CSs were registered. These sites have a record at least in the scope of the summary form, including the evaluated priority of needed corrective measures. In addition, maps of CSs distributions in the 205 municipalities with extended powers (“small districts”) of 14 regions were processed, for each of the three priority categories (A, P, N). The result of NIKM is the filled in System for registration of contaminated sites (SEKM) (10,134 records), 14 inventory reports for individual regions and the Inventory Report for the Czech Republic. Czech ; Scope (computer science) ; Contamination ; Cohesion (chemistry) ; Sample (material) History and advancements in chemistry ; Environmental Justice and Health Disparities ; Earth Systems and Cosmic Evolution
Authors: Puke Lajaladita Litle Mecci | Annisa Monica | Iin Riananda Br Sinurat | Agustina Widiyani | A. R. Abdul Rajak | Indra Pardede
Source: Indonesian Physical Review (article, 2022-12-26)
Field: Materials Science — Materials Chemistry

FIRST-PRINCIPLES STUDY OF MAGNETIC ANISOTROPY ENERGY IN TWO-DIMENSIONAL FERROMAGNETIC CrI3 First-principles calculations are increasingly crucial in searching for new materials with customized properties or new functionality. First-principles calculations are superior in speed and cost, and comparable to experiments in terms of accuracy. Two-dimensional (2D) ferromagnetism materials were successfully fabricated experimentally in atomic thin films of CrI3. 2D intrinsic ferromagnetism with perpendicular magnetic anisotropy energy (PMAE) is an encouraging applicant compatible with high-density magnetic storage applications. In this study, spin density functional calculations are investigated on the magnetic anisotropy energy (MAE) in 2D monolayer ferromagnetic CrI3 using a first-principles electronic structure calculation. We include the MAE part calculation from the magnetocrystalline anisotropy energy (MCAE) that comes from the spin-orbit coupling (SOC). In the present calculation, the MCAE part, in addition to a usual scheme of total energy (TE), was evaluated using a grand-canonical force theorem (GCFT) scheme. The MCAE of 2D monolayer ferromagnetic CrI3 is 1.7 meV/unit cell and verified it has an easy-axis perpendicular to the crystal plane, which is a good agreement with experimental measurement. In the latter scheme, employing GCFT, we evaluated atom-resolved, k-resolved, and atomic k-resolved analyses for MCAE can be performed. From the GCFT result, the Cr atom indicates that it is the primary origin of PMAE in the atom-resolved MCAE. The negative MCAE contribution is in points, and the positive MCAE is mainly placed at the line in the 2D first Brillouin zone. Our systematic calculation in this work may also help design an effective structure of monolayer CrI3 in new 2D material magnetic sensor and spintronic device designs. Magnetocrystalline anisotropy ; Ferromagnetism ; Condensed matter physics ; Magnetic anisotropy ; Density functional theory ; Brillouin zone ; Anisotropy energy ; Atom (system on chip) ; Anisotropy ; Materials science ; Physics ; Magnetic field ; Magnetization ; Quantum mechanics ; Computer science 2D Materials and Applications ; Heusler alloys: electronic and magnetic properties ; Magnetic and transport properties of perovskites and related materials
Authors: ゆり 小出
Source: Institutional Repositories DataBase (IRDB) (article, 2022-09-30)
Field: Chemistry — Organic Chemistry

機械学習に基づくterpenoids、phenylpropanoids、polyketide化合物の代謝経路による代謝物の分類 Process (computing) ; Identification (biology) ; Product (mathematics) Chemistry and Stereochemistry Studies ; Pharmacological Effects of Medicinal Plants ; Biological Activity of Diterpenoids and Biflavonoids
Authors: Clary Rodríguez-Cruz | Mehdi Molaei | Amruthesh Thirumalaiswamy | Klebert Feitosa | Vinothan Manoharan | Shankar Sivarajan | Daniel H. Reich | Robert A. Riggleman | John C. Crocker
Source: arXiv (Cornell University) (preprint, 2022-10-25)
Field: Materials Science — Materials Chemistry

Experimental observations of fractal landscape dynamics in a dense emulsion Many soft and biological materials display so-called 'soft glassy' dynamics; their constituents undergo anomalous random motions and complex cooperative rearrangements. A recent simulation model of one soft glassy material, a coarsening foam, suggested that the random motions of its bubbles are due to the system configuration moving over a fractal energy landscape in high-dimensional space. Here we show that the salient geometrical features of such high-dimensional fractal landscapes can be explored and reliably quantified, using empirical trajectory data from many degrees of freedom, in a model-free manner. For a mayonnaise-like dense emulsion, analysis of the observed trajectories of oil droplets quantitatively reproduces the high-dimensional fractal geometry of the configuration path and its associated energy minima generated using a computational model. That geometry in turn drives the droplets' complex random motion observed in real space. Our results indicate that experimental studies can elucidate whether the similar dynamics in different soft and biological materials may also be due to fractal landscape dynamics. Fractal ; Energy landscape ; Statistical physics ; Maxima and minima ; Salient ; Trajectory ; Degrees of freedom (physics and chemistry) ; Motion (physics) ; Fractal dimension ; Dynamics (music) ; Biological system ; Classical mechanics ; Physics ; Geometry ; Mathematics ; Computer science ; Mathematical analysis ; Artificial intelligence Pickering emulsions and particle stabilization ; Plant and animal studies
Authors: Yingquan Hao
Source: Institutional Repositories DataBase (IRDB) (article, 2022-09-01)
Field: Materials Science — Materials Chemistry

Green solvent-free crystal engineering for active pharmaceutical ingredient with molecular informatics Chapter 1 IntroductionChapter 1 firstly gives the background of this research.It is mainly about the problem which is faced in the pharmaceutical industry.Since the active pharmaceutical ingredient (API) is become more and more insoluble in water, the enhancement of the dissolution properties of API provided is needed.Crystal engineering have been considered as a good choice to solve this problem, because changing in the crystal will have less effect on the pharmaceutical activity of API compared with changing the chemical structure of API.Then, this chapter gives a short introduction of crystal engineering in the pharmaceutical industry.It can be mainly divided into 4 Active ingredient ; Ingredient ; Crystal engineering ; Crystal (programming language) ; Pharmaceutical technology Crystallization and Solubility Studies ; Crystallography and molecular interactions ; Chemistry and Chemical Engineering
Authors: A. A. Roshchupkin | V Wagner | A Dullaart | A Bock | A Zweck | R Petro | J Desimone | A Buglak | A Zherdev | B Dzantiev | M Zoroddu | S Medici | A Ledda | V Nurchi | N Lachowicz | M Peana | T Kim | M Kim | H Park | U Shin | M Gong | H Kim | A Pratsinis | P Hervella | J Leroux | S Pratsinis | G Sotiriou | M Zhu | Y Wang | W Feng | B Wang | M Wang | H Ouyang | Z Chai | Y Gu | H Wang | M Li | Y Zhao | B Wanga | Y Wanga | L Yuanc | H.-J Wanga | M Wanga | H Ouyanga | Z Chaia | W Fenga | Y Zhaoa | J.-J Yin | X Zhou | I Kurash | Y Pan | S Neuss | A Leifert | M Fischler | F Wen | U Simon | G Schmid | W Brandau | W Jahnen-Dechent | H Yue-Wern | C Melissa | L Han-Jung | W Joy | Y Yong | S Jianliang | M Asad | C Chunying | S Haifa | F Mauro | Z Yuliang | B Pelaz | G Charron | C Pfeiffer | J De La Fuente | W Liang | P Parak | Pino | G Zuo | S Kang | P Xiu | R Zhou | M Embry | A Bachman | D Bell | A Boobis
Source: Nanosistemi Nanomateriali Nanotehnologii (article, 2022-03-01)
Field: Materials Science — Materials Chemistry

Nanotoxicity: Can We Use Traditionary Methods? Having regard to the rapid growth of nanomaterials in the human environment, both in assortment range and in absolute weight, it is necessary to determine the issues of their harmful effects on humans and the environment. This is especially important, when traditional nanosize elements are used in medicine and pharmacology. As known, depending on the size and technological conditions of fabrication of these materials, they acquire new distinctive properties. This one requires changes in traditional algorithms used in pharmacotoxicology. This article reviews the methods and offers a rejuvenation of algorithms for the nanotoxicological studies. Nanotoxicology ; Computer science ; Nanotechnology ; Materials science Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications
Authors: Chang Hyun Baek | Kyung Bae Jang | Chan Young Cho | Tae Ho Woo
Source: Energy Science & Engineering (article, 2022-06-28)
Field: Materials Science — Materials Chemistry

Development of multicriteria nuclear dismantling management incorporated with fuzzy deep learning in nuclear power plants (NPPs) Abstract The nuclear dismantling assessment is analyzed with the fuzzy set and deep‐learning algorithm, where the project preference time search (PPTS) has been constructed. Artificial intelligence (AI) management is applied to nuclear decommissioning for the best estimation. The basic data are from three factors, Licensee, NRC, and Public. In the analysis, the highest OUTPUT value is 0.0513151 in the 72nd year, which is the best time for decommissioning, because the confidence value in the 37th year is 78.76% compared to that of the 72nd year. In the other case of membership functions with right‐shift values, the change rate is higher in the 72nd year as being similar to the value in the 37th year near 0.09 in final confidence value. The trend is a new function that shows two peaks compared to the previous one. The other cases could be made by comparing in the interested time. Finally, the list of reactor decommissions processes with numbering is used to find out the very confident time using the final confidence value as the PPTS method. Nuclear decommissioning ; Nuclear power ; Fuzzy logic ; Licensee ; Value (mathematics) ; Nuclear power plant ; Fuzzy set ; Artificial intelligence ; Membership function ; Numbering ; Confidence interval ; Computer science ; Operations research ; Engineering ; Statistics ; Mathematics ; Machine learning ; Algorithm Graphite, nuclear technology, radiation studies ; Nuclear and radioactivity studies ; Risk and Safety Analysis
Authors: Vidur Raj | Aswani Gopakumar | Gayatri Vaidya | John A. Scott | Milos Toth | C. Jagadish | Vini Gautam
Source: Research Square (preprint, 2022-04-12)
Field: Chemistry — Electrochemistry

High-Density Individually Addressable Platinum Nanoelectrodes for Neuroscience Applications Abstract 3-D vertical nanoelectrode arrays (NEAs) have found application in several biomedical and sensing applications, including high-resolution neuronal excitation and measurement and single-molecule electrochemical biosensing. There have been several reports on high-density nanoelectrodes in recent years, with the filling ratio of electrodes close to 0.002 (assuming the electrode diameter of 200 nm and pitch of 4 µm). Still, it is well below the nanowire filling ratio required to form interconnected neuronal networks, i.e, more than 0.14 (assuming the electrode diameter of 200 nm and pitch of 1.5µm). Here, we employ a multi-step, large-area electron beam lithography procedure along with a targeted, focused ion beam based metal deposition technique to realize an individually addressable, 60-channel nanoelectrode chip with a filling ratio as high as 0.16, which is well within the limit required for the formation of interconnected neuronal networks. Moreover, we have designed the NEA chip to be compatible with the commercially available MEA2100-System, which can in the future enable the chip to be readily used for obtaining data from individual electrodes. We also perform an in-depth electrochemical impedance spectroscopy characterization to show that the electrochemical behavior and the charge transfer mechanism in the array are significantly influenced by changing the thickness of the SU-8 planarization layer (i.e., the thickness of exposed platinum surface). In addition to neural signal excitation and measurement, we propose that these NEA chips have the potential for other future applications, such as high-resolution single-molecule level electrochemical and bio-analyte sensing. Materials science ; Electrode ; Nanotechnology ; Optoelectronics ; Chip ; Nanowire ; Electrochemistry ; Focused ion beam ; Dielectric spectroscopy ; Chemical-mechanical planarization ; Computer science ; Ion ; Layer (electronics) ; Chemistry Electrochemical Analysis and Applications ; Neuroscience and Neural Engineering ; Analytical Chemistry and Sensors
Authors: Songhua Hu | Lixiong Sun | Hongying Xiong
Source: Fluid dynamics & materials processing (article, 2022-01-01)
Field: Materials Science — Polymers and Plastics

Structural Design and Analysis of a Booster Arm Made of a Carbon Fiber Reinforced Epoxy Composite Material An analysis of a booster arm made of a carbon fiber reinforced epoxy composite material is conducted by means of a finite element analysis method. The mechanical properties are also determined through stretching and compression performance tests. It is found that the surface treatment of the fibers causes the silane coupling agent to undergo a chemical reaction on the surface of the glass fiber. The used material succeeds in producing significant vibrations damping (vibration attenuation effect is superior to that obtained with conventional alloy materials). Materials science ; Composite material ; Epoxy ; Composite number ; Booster (rocketry) ; Glass fiber ; Vibration ; Finite element method ; Structural engineering Synthesis and properties of polymers ; Fiber-reinforced polymer composites ; Silicone and Siloxane Chemistry
Authors: Yael Cytter | Aditya Nandy | Akash Bajaj | Heather J. Kulik
Source: arXiv (Cornell University) (preprint, 2022-04-08)
Field: Chemistry — Inorganic Chemistry

Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory Despite its widespread use, the predictive accuracy of density functional theory (DFT) is hampered by delocalization errors, especially for correlated systems such as transition-metal complexes. Two complementary tuning strategies have been developed to reduce delocalization error: eliminating the global curvature with respect to charge addition or removal, and computing a linear response Hubbard U as a measure of local curvature at the metal center at fixed charge and applying it to the transition-metal complex in a DFT+U framework. We investigate the relationship between the two measures of delocalization error as we manipulate the ligand field strength by varying the number of strong-field ligands in a series of heteroleptic complexes or by geometrically constraining the metal-ligand bond length in homoleptic octahedral complexes. We show that across these sets of complexes with varying ligand fields, an inverse relationship generally exists between global and local curvatures. We find that effects of ligand substitution on both measures of delocalization are typically additive, but the two quantities seldom coincide. The observation of ligand additivity suggests opportunities for evaluating errors on homoleptic complexes to infer corrections for lower-symmetry complexes. Homoleptic ; Delocalized electron ; Density functional theory ; Ligand (biochemistry) ; Curvature ; Computational chemistry ; Chemistry ; Charge (physics) ; Mathematics ; Physics ; Metal ; Quantum mechanics ; Geometry Metal-Organic Frameworks: Synthesis and Applications ; Metal complexes synthesis and properties ; Magnetism in coordination complexes