jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Amanda Parker | Amanda S. Barnard
Source: Nanoscale Horizons (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Unsupervised structure classes<i>vs.</i>supervised property classes of silicon quantum dots using neural networks Machine learning classification is a useful technique to predict structure/property relationships in samples of nanomaterials where distributions of sizes and mixtures of shapes are persistent. The separation of classes, however, can either be supervised based on domain knowledge (human intelligence), or based entirely on unsupervised machine learning (artificial intelligence). This raises the questions as to which approach is more reliable, and how they compare? In this study we combine an ensemble data set of electronic structure simulations of the size, shape and peak wavelength for the optical emission of hydrogen passivated silicon quantum dots with artificial neural networks to explore the utility of different types of classes. By comparing the domain-driven and data-driven approaches we find there is a disconnect between what we see (optical emission) and assume (that a particular color band represents a special class), and what the data supports. Contrary to expectation, controlling a limited set of structural characteristics is not specific enough to classify a quantum dot based on color, even though it is experimentally intuitive. Intuition ; Artificial neural network ; Artificial intelligence ; Property (philosophy) ; Computer science ; Quantum dot ; Machine learning ; Outcome (game theory) ; Psychology ; Mathematics ; Cognitive science ; Nanotechnology ; Materials science ; Epistemology Machine Learning in Materials Science ; Nanowire Synthesis and Applications ; Electronic and Structural Properties of Oxides
Authors: Helen Yao | Bradley D. Olsen
Source: Soft Matter (article, 2021-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

SANS quantification of bound water in water-soluble polymers across multiple concentration regimes Contrast-variation small-angle neutron scattering (CV-SANS) is a widely used technique for quantifying hydration water in soft matter systems, but it is predominantly applied in the dilute regime or for systems with a well-defined structure factor. Here, CV-SANS was used to quantify the number of hydration water molecules associating with three water-soluble polymers with different critical solution temperatures and types of water-solute interactions in dilute, semidilute, and concentrated solution through the exploration of novel methods of data fitting and analysis. Multiple SANS fitting workflows with varying levels of model assumptions were evaluated and compared to give insight into SANS model selection. These fitting pathways ranged from general, model-free algorithms to more standard form and structure factor fitting. In addition, Monte Carlo bootstrapping was evaluated as a method to estimate parameter uncertainty through simulation of technical replicates. The most robust fitting workflow for dilute solutions was found to be form factor fitting without CV-SANS (i.e. polymer in 100% D2O). For semidilute and concentrated solutions, while the model-free approach can be mathematically defined for CV-SANS data, the addition of a structure factor imposes physical constraints on the optimization problem, suggesting that the optimal fitting pathway should include appropriate form and structure factor models. The measured hydration numbers were consistent with the number of tightly bound water molecules associated with each monomer unit, and the concentration dependence of the hydration number was largely governed by the chemistry-specific interactions between water and polymer. Polymers with weaker water-polymer interactions (i.e. those with fewer hydration water molecules) were found to have more bound water at higher concentrations than those with stronger water-polymer interactions due to the increase in the number of forced water-polymer contacts in the concentrated system. This SANS-based method to count hydration water molecules can be applied to polymers in any concentration regime, which will lead to improved understanding of water-polymer interactions and their impact on materials design. Polymer ; Bound water ; Neutron scattering ; Small-angle neutron scattering ; Range (aeronautics) ; Measure (data warehouse) ; Molecule ; Materials science ; Scattering ; Chemical physics ; Chemistry ; Physics ; Organic chemistry ; Optics ; Computer science ; Data mining Electrostatics and Colloid Interactions ; Analytical Chemistry and Sensors ; Nanopore and Nanochannel Transport Studies
Authors: Alexander Winckelmann | Dalia Morcillo | Silke Richter | Sebastian Recknagel | Jens Riedel | Jochen Vogl | Ulrich Panne | Carlos Abad
Source: Analytical and Bioanalytical Chemistry (article, 2021-09-09)
Field: Chemistry — Analytical Chemistry

Determination of lithium in human serum by isotope dilution atomic absorption spectrometry The therapeutic dose of lithium (Li) compounds, which are widely used for the treatment of psychiatric and hematologic disorders, is close to its toxic level; therefore, drug monitoring protocols are mandatory. Herein, we propose a fast, simple, and low-cost analytical procedure for the traceable determination of Li concentration in human serum, based on the monitoring of the Li isotope dilution through the partially resolved isotope shift in its electronic transition around 670.80 nm using a commercially available high-resolution continuum source graphite furnace atomic absorption spectrometer. With this technique, serum samples only require acidic digestion before analysis. The procedure requires three measurements-an enriched <sup>6</sup>Li spike, a mixture of a certified standard solution and spike, and a mixture of the sample and spike with a nominal <sup>7</sup>Li/<sup>6</sup>Li ratio of 0.82. Lanthanum has been used as an internal spectral standard for wavelength correction. The spectra are described as the linear superposition of the contributions of the respective isotopes, each consisting of a spin-orbit doublet, which can be expressed as Gaussian components with constant spectral position and width and different relative intensity, reflecting the isotope ratio in the sample. Both the spectral constants and the correlation between isotope ratio and relative band intensity have been experimentally obtained using commercially available materials enriched with Li isotopes. The Li characteristic mass (m<sub>c</sub>) obtained corresponds to 0.6 pg. The procedure has been validated using five human serum certified reference materials. The results are metrologically comparable and compatible to the certified values. The measurement uncertainties are comparable to those obtained by the more complex and expensive technique, isotope dilution mass spectrometry. Chemistry ; Analytical Chemistry (journal) ; Isotope ; Isotope dilution ; Detection limit ; Mass spectrometry ; Isotopes of lithium ; Lithium (medication) ; Certified reference materials ; Ion ; Chromatography ; Physics Analytical chemistry methods development ; Radioactive Decay and Measurement Techniques ; Radioactive element chemistry and processing
Authors: Alinda Öykü Akar | Ümit Hakan Yıldız | Ümit Tayfun
Source: REVIEWS ON ADVANCED MATERIALS SCIENCE (article, 2021-01-01)
Field: Materials Science — Polymers and Plastics

Investigations of polyamide nano-composites containing bentonite and organo-modified clays: Mechanical, thermal, structural and processing performances Abstract Polyamide 6 (PA) matrix was reinforced with Na-activated bentonite, amino functional silane treated bentonite and organo-modified clays at different concentrations. The preparation of composites was carried out using melt-blending method and the test samples were prepared by injection-molding process. Mechanical, thermal, structural and processing investigations of PA based composites were reported performing via tensile, hardness, and impact tests, differential scanning calorimetry (DSC), thermal gravimetric analysis (TGA), scanning electron microscopy (SEM), X-ray diffraction analysis (XRD) and force measurements, respectively. According to mechanical test results, additions of fillers to PA matrix caused slight improvements for tensile strength and modulus parameters. Silane treated BNT exhibited improvement in mechanical results compared to Na-activated bentonite additions. Thermal studies revealed that decomposition and melting temperatures of PA shifted to higher values after inclusion of clay into polymer matrix. Results confirmed that organo-clay and bentonite additions with their lower filling ratios yielded enhancements for the mechanical and thermal performance of polyamide. Materials science ; Bentonite ; Differential scanning calorimetry ; Composite material ; Polyamide ; Thermogravimetric analysis ; Ultimate tensile strength ; Silane ; Scanning electron microscope ; Molding (decorative) ; Dynamic mechanical analysis ; Thermal decomposition ; Montmorillonite ; Polymer ; Chemical engineering ; Chemistry Polymer Nanocomposites and Properties ; Tribology and Wear Analysis ; Polymer crystallization and properties
Authors: Shiran Su | Thomas J. Esparza | Duong Thanh Nguyen | Simone Mastrogiacomo | Joong H. Kim | David L. Brody
Source: International Journal of Molecular Sciences (article, 2021-08-13)
Field: Materials Science — Biomaterials

Pharmacokinetics of Single Domain Antibodies and Conjugated Nanoparticles Using a Hybrid near Infrared Method Iron oxide nanoparticles and single domain antibodies from camelids (VHHs) have been increasingly recognized for their potential uses for medical diagnosis and treatment. However, there have been relatively few detailed characterizations of their pharmacokinetics (PK). The aim of this study was to develop imaging methods and pharmacokinetic models to aid the future development of a novel family of brain MRI molecular contrast agents. An efficient near-infrared (NIR) imaging method was established to monitor VHH and VHH conjugated nanoparticle kinetics in mice using a hybrid approach: kinetics in blood were assessed by direct sampling, and kinetics in kidney, liver, and brain were assessed by serial in vivo NIR imaging. These studies were performed under "basal" circumstances in which the VHH constructs and VHH-conjugated nanoparticles do not substantially interact with targets nor cross the blood brain barrier. Using this approach, we constructed a five-compartment PK model that fits the data well for single VHHs, engineered VHH trimers, and iron oxide nanoparticles conjugated to VHH trimers. The establishment of the feasibility of these methods lays a foundation for future PK studies of candidate brain MRI molecular contrast agents. Conjugated system ; Pharmacokinetics ; Single-domain antibody ; Kinetics ; Molecular imaging ; In vivo ; Biophysics ; Chemistry ; Nanoparticle ; Antibody ; Materials science ; Nanotechnology ; Pharmacology ; Medicine ; Biology Nanoparticle-Based Drug Delivery ; Protein Interaction Studies and Fluorescence Analysis ; Characterization and Applications of Magnetic Nanoparticles
Authors: Xiaoxing Yan | Wenting Zhao | Lin Wang
Source: Polymers (article, 2021-12-24)
Field: Materials Science — Polymers and Plastics

Mechanism of Thermochromic and Self-Repairing of Waterborne Wood Coatings by Synergistic Action of Waterborne Acrylic Microcapsules and Fluorane Microcapsules The fluorane thermochromic microcapsules and waterborne acrylic resin microcapsules were added into waterborne coatings at the same time to prepare intelligent waterborne coating film with dual functions of color change and self-repairing. The coating film prepared by adding 15.0% fluorane microcapsules and 5.0% waterborne acrylic resin microcapsules to the primer at the same time had better comprehensive properties. At this time, the coating film changed from yellow to colorless. The repair rate of the coating film was 58.4%. When the temperature was lower than 32 °C, waterborne acrylic resin microcapsules can improve the thermochromic performance of the coating film with fluorane microcapsules. Waterborne acrylic resin microcapsules can alleviate the color change of coating film with fluorane microcapsules. The fluorane microcapsules can improve the self-repairing performance of coating film with waterborne acrylic resin microcapsules. The results lay a theoretical and technical foundation for multifunctional coating film. Coating ; Materials science ; Composite material ; Acrylic resin ; Thermochromism ; Acrylic acid ; Copolymer ; Polymer ; Chemistry ; Organic chemistry Polymer composites and self-healing ; Lignin and Wood Chemistry ; Surface Modification and Superhydrophobicity
Authors: Chun‐Yuan Fan | Guo-Dung J. Su
Source: Nanomaterials (article, 2021-07-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Time-Effective Simulation Methodology for Broadband Achromatic Metalens Using Deep Neural Networks Metasurface has demonstrated potential and novel optical properties in previous research. The prevailing method of designing a macroscale metasurface is based on the local periodic approximation. Such a method relies on the pre-calculated data library, including phase delay and transmittance of the nanostructure, which is rigorously calculated by the electromagnetic simulation. However, it is usually time-consuming to design a complex metasurface such as broadband achromatic metalens due the required huge data library. This paper combined different numbers of nanofins and used deep neural networks to train our data library, and the well-trained model predicted approximately ten times more data points, which show a higher transmission for designing a broadband achromatic metalens. The results showed that the focusing efficiency of designed metalens using the augmented library is up to 45%, which is higher than that using the original library over the visible spectrum. We demonstrated that the proposed method is time-effective and accurate enough to design complex electromagnetic problems. Achromatic lens ; Broadband ; Transmittance ; Artificial neural network ; Computer science ; Metamaterial ; Transmission (telecommunications) ; Optics ; Electronic engineering ; Physics ; Telecommunications ; Artificial intelligence ; Engineering Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research
Authors: Nadimul Haque Faisal | Rehan Ahmed | Anil Prathuru | Anna Paradowska | Tung Lik Lee
Source: Experimental Mechanics (article, 2021-11-10)
Field: Materials Science — Materials Chemistry

Measuring Residual Strain and Stress in Thermal Spray Coatings Using Neutron Diffractometers Abstract Background During thermal spray coating, residual strain is formed within the coating and substrates due to thermo-mechanical processes and microstructural phase changes. Objective This paper provides a comprehensive guide to researchers planning to use neutron diffraction technique for thermal spray coatings, and reviews some of these studies. Methods ENGIN-X at the ISIS spallation source is a neutron diffractometer (time-of-flight) dedicated to materials science and engineering with high resolution testing. The focus is on the procedure of using ENGIN-X diffractometer for thermal spray coatings with a view that it can potentially be translated to other diffractometers. Results Number of studies involving neutron diffraction analysis in thermal spray coatings remain limited, partly due to limited number of such strain measurement facilities globally, and partly due to difficulty is applying neutron diffraction analysis to measure residual strain in the thermal spray coating microstructure. Conclusions This technique can provide a non-destructive through-thickness residual strain analysis in thermally sprayed components with a level of detail not normally achievable by other techniques. Neutron sources have been used to measure strains in thermal spray coatings, and here, we present examples where such coatings have been characterised at various neutron sources worldwide, to study residual strains and microstructures. Graphic Abstract Materials science ; Neutron diffraction ; Spallation ; Thermal spraying ; Residual stress ; Coating ; Spallation Neutron Source ; Diffractometer ; Neutron ; Thermal barrier coating ; Neutron scattering ; Composite material ; Diffraction ; Optics ; Nuclear physics ; Physics ; Scanning electron microscope Nuclear Materials and Properties ; Nuclear Physics and Applications ; Fusion materials and technologies
Authors: Mulubrhan Balehegn | Padmakumar Varijakshapanicker | Nouhoun Zampaligré | Michael Blümmel | Augustine A. Ayantunde | Chris S. Jones | Kodukula V. S. V. Prasad | Alan J. Duncan | Mesfin Dejene | A.T. Adesogan
Source: Agronomy Journal (article, 2021-07-09)
Field: Chemistry — Analytical Chemistry

Near‐infrared reflectance spectroscopy for forage nutritive value analysis in sub‐Saharan African countries Abstract Limited supply of quality feed is the most common problem limiting livestock productivity in sub‐Saharan Africa (SSA). Routine feed evaluation is indispensable for formulating balanced rations, feed characterization, safety, and minimizing the environmental impact of livestock. Traditional wet chemistry has not met this demand in SSA because it is time consuming, expensive, reliant on imported reagents and equipment that requires regular maintenance. Near infrared reflectance spectroscopy (NIRS) is a rapid and accurate alternative. The NIRS can help meet the need to characterize locally available forages and feeds on the continent, thus allowing formulation of optimally balanced and safe rations, facilitating establishment of nutritive value‐based pricing, and improving feed marketing and environmental stewardship. Though several NIRS systems have been purchased in many SSA countries, few are currently used. Reasons include high upfront costs, lack of requisite technical capacity, lack of access to comprehensive wet chemistry‐based databases to develop and validate robust and accurate predictive equations, lack of access to or relevance of existing validated equations, and limited awareness about the value of NIRS. Recently developed portable devices can dramatically reduce cost, while providing flexibility and comparable accuracy to benchtop systems. Formation of NIRS consortia and communities of practice including public–private partnerships that link equipment, pool resources, and provide periodic training and troubleshooting, can address many of these problems. This paper elaborates the potential for using NIRS to improve feed analysis in SSA countries, the reasons for the low use of existing systems, and strategies to improve the adoption and use of NIRS. Business ; Livestock ; Environmental economics ; Productivity ; Troubleshooting ; Quality (philosophy) ; Limiting ; Forage ; Risk analysis (engineering) ; Environmental science ; Agricultural engineering ; Computer science ; Agricultural science ; Engineering ; Agronomy ; Economics Spectroscopy and Chemometric Analyses ; Ruminant Nutrition and Digestive Physiology ; Genetic and phenotypic traits in livestock
Authors: Ildar Shaikhiev | Natalia V. Kraysman | С. В. Свергузова | P Yeow | S Wong | T Hadibarata | Q Liu | Y Li | H Chen | J Lu | G Yu | M Mslang | Zhou | S Chong | I Shaikhiev | S Sverguzova | R Galimova | A Grechina | T Shaikh | R Chakraborty | A Asthana | A Singh | B Jain | A Susan | Bh | S Kanthasamy | T Hidayat | S Alamri | A Al-Ghamdi | L Joseph | B Jun | J Flora | C Park | Y Yoon | Y Zhou | Y Liu | L Hunade | Z Kovacova | S Demcak | M Balintova | C Pla | I Zinicovscaia | F Mashkoor | A Nasar | B Zadeh | H Esmaeili | R Foroutan | S Mousavi | S Hashemi | B Saeed | H Anwer | S Naqvi | A Siddiqui | S Hashim | C Liu | P Luan | Q Li | Z Cheng | P Xiang | D Liu | Y Hou | Y Yang | H Zhu | A Sen | H Pereira | M Olivella | I Villaescusa | M Nurnabi | S Bhowmik | M Rahman | T Choudhury | A Parsons | S Young | A Alekseeva | D Fazullin | D Kharlyamov | G Mavrin | S Stepanova | A Shaimardanova | F Abed | K Louhab | N Abai | N Babakhouya | K Banerjee | E Fomina | K Shaykhieva | Zh Sapronova | I Prgomet
Source: Biointerface Research in Applied Chemistry (article, 2021-04-01)
Field: Chemistry — Spectroscopy

Review of Almond (Prunus Dulcis) Shell Use to Remove Pollutants from Aquatic Environments We summarized the literature data on using ground almond (Prunus dulcis) green hull and shell as sorption materials to remove various metal ions, dyes, and some organic compounds from aqueous media. This paper provides brief information on the amount of waste generated from processing almonds, their chemical composition, and ways of reuse. It gives the adsorption processes parameters and the values of sorption parameters for the studied pollutants. It was shown that almond shells’ sorption characteristics for various pollutants could be increased by chemical modification with various chemical reagents. It was determined that the Langmuir model more accurately describes the pollutants adsorption isotherms in most cases, and the kinetics of the process in all cases follows the pseudo-second-order model. It was shown that almond hulls and shells are a good precursor for activated carbons production. Prunus dulcis ; Sorption ; Pollutant ; Adsorption ; Chemistry ; Reagent ; Environmental chemistry ; Langmuir ; Shell (structure) ; Rice hulls ; Chemical engineering ; Organic chemistry ; Materials science ; Botany ; Engineering Adsorption, diffusion, and thermodynamic properties of materials ; Environmental and Industrial Safety ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry
Authors: Mathew Schwartz | Yong Geng | Hakam Agha | Rijeesh Kizhakidathazhath | Danqing Liu | Gabriele Lenzini | Jan P F Lagerwall
Source: Multifunctional Materials (article, 2021-05-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Linking physical objects to their digital twins via fiducial markers designed for invisibility to humans Abstract The ability to label and track physical objects that are assets in digital representations of the world is foundational to many complex systems. Simple, yet powerful methods such as bar- and QR-codes have been highly successful, e.g. in the retail space, but the lack of security, limited information content and impossibility of seamless integration with the environment have prevented a large-scale linking of physical objects to their digital twins. This paper proposes to link digital assets created through building information modeling (BIM) with their physical counterparts using fiducial markers with patterns defined by cholesteric spherical reflectors (CSRs), selective retroreflectors produced using liquid crystal self-assembly. The markers leverage the ability of CSRs to encode information that is easily detected and read with computer vision while remaining practically invisible to the human eye. We analyze the potential of a CSR-based infrastructure from the perspective of BIM, critically reviewing the outstanding challenges in applying this new class of functional materials, and we discuss extended opportunities arising in assisting autonomous mobile robots to reliably navigate human-populated environments, as well as in augmented reality. Invisibility ; Leverage (statistics) ; ENCODE ; Perspective (graphical) ; Fiducial marker ; Robot ; Class (philosophy) Metamaterials and Metasurfaces Applications ; Advanced Materials and Mechanics ; Electrowetting and Microfluidic Technologies