jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hugo Biard | Eufemio Moreno Pineda | Mario Ruben | Edgar Bonet | Wolfgang Wernsdorfer | Franck Balestro
Source: Nature Communications (article, 2021-07-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Increasing the Hilbert space dimension using a single coupled molecular spin Quantum technologies are expected to introduce revolutionary changes in information processing in the near future. Nowadays, one of the main challenges is to be able to handle a large number of quantum bits (qubits), while preserving their quantum properties. Beyond the usual two-level encoding capacity of qubits, multi-level quantum systems are a promising way to extend and increase the amount of information that can be stored in the same number of quantum objects. Recent work (Kues et al. 2017), has shown the possibility to use devices based on photonic integrated circuits to entangle two qudits (with "d" being the number of available states). In the race to develop a mature quantum technology with real-world applications, many possible platforms are being investigated, including those that use photons, trapped ions, superconducting and silicon circuits and molecular magnets. In this work, we present the electronic read-out of a coupled molecular multi-level quantum systems, carried by a single Tb<sub>2</sub>Pc<sub>3</sub> molecular magnet. Owning two magnetic centres, this molecular magnet architecture permits a 16 dimensions Hilbert space, opening the possibility of performing more complex quantum algorithms. Qubit ; Quantum information ; Hilbert space ; Quantum computer ; Quantum ; Dimension (graph theory) ; Quantum technology ; Spin engineering ; Physics ; Computer science ; Photonics ; Quantum mechanics ; Topology (electrical circuits) ; Open quantum system ; Mathematics ; Electrical engineering ; Electron ; Engineering ; Spin polarization Magnetism in coordination complexes ; Quantum and electron transport phenomena ; Quantum optics and atomic interactions
Authors: Sourabhi Debnath | Manoranjan Paul | D. M. Motiur Rahaman | Tanmoy Debnath | Lihong Zheng | Tintu Baby | Leigh M. Schmidtke | Suzy Y. Rogiers
Source: Remote Sensing (article, 2021-08-23)
Field: Chemistry — Analytical Chemistry

Identifying Individual Nutrient Deficiencies of Grapevine Leaves Using Hyperspectral Imaging The efficiency of a vineyard management system is directly related to the effective management of nutritional disorders, which significantly downgrades vine growth, crop yield and wine quality. To detect nutritional disorders, we successfully extracted a wide range of features using hyperspectral (HS) images to identify healthy and individual nutrient deficiencies of grapevine leaves. Features such as mean reflectance, mean first derivative reflectance, variation index, mean spectral ratio, normalised difference vegetation index (NDVI) and standard deviation (SD) were employed at various stages in the ultraviolet (UV), visible (VIS) and near-infrared (N.I.R.) regions for our experiment. Leaves were examined visually in the laboratory and grouped as either healthy (i.e. control) or unhealthy. Then, the features of the leaves were extracted from these two groups. In a second experiment, features of individual nutrient-deficient leaves (e.g., N, K and Mg) were also analysed and compared with those of control leaves. Furthermore, a customised support vector machine (SVM) was used to demonstrate that these features can be utilised with a high degree of effectiveness to identify unhealthy samples and not only to distinguish from control and nutrient deficient but also to identify individual nutrient defects. Therefore, the proposed work corroborated that HS imaging has excellent potential to analyse features based on healthiness and individual nutrient deficiencies of grapevine leaves. Hyperspectral imaging ; Nutrient ; Vineyard ; Vine ; Normalized Difference Vegetation Index ; Environmental science ; Reflectivity ; Remote sensing ; Horticulture ; Agronomy ; Biology ; Leaf area index ; Ecology ; Geology Spectroscopy and Chemometric Analyses ; Horticultural and Viticultural Research ; Remote Sensing in Agriculture
Authors: Rajesh Mishra | Hafsa Jamshaid | Sheraz Hussain Siddique Yosfani | Uzair Hussain | Muhammad Nadeem | Michal Petrů | Martin Tichý | Miroslav Müller
Source: Fashion and Textiles (article, 2021-11-15)
Field: Materials Science — Polymers and Plastics

Thermo physiological comfort of single jersey knitted fabric derivatives Abstract The main aim of this study is to determine the thermo-physiological comfort properties of single knit fabrics and their derivatives. As the Single Jersey knitted fabrics are the most widely used fabrics in the apparel sector, they have been selected for the analysis purpose. Derivatives of single jersey are developed and compared in order to understand the influence of structural variations. Physical properties e.g. thickness and areal density were evaluated for all knitted fabrics with 100% cotton yarn having three different yarn linear densities and after different stages of relaxation. Various thermo-physiological properties have been studied by changing the combed cotton yarn linear density as well as the structure of single knit fabric. Air permeability, thermal insulation and relative water vapor permeability of the fabrics were observed and investigated under wet relaxed states. It is determined that fabric physical properties are affected by changing yarn linear density and by the dry or wet relaxation stages. The percentage/number of tuck stitches (NTS), location of tuck stitches (LTS) and ratio of tuck to knit stitches (RTKS) have strong influence on physical and thermo-physiological properties of single knit fabrics, even though other knitting parameters remained the same. Linear density ; Yarn ; Air permeability specific surface ; Composite material ; Materials science ; Permeability (electromagnetism) ; Clothing ; Chemistry ; Membrane Textile materials and evaluations ; Dyeing and Modifying Textile Fibers ; Thermoregulation and physiological responses
Authors: Maria Zaib | Amna Arshad | Saira Khalid | Tayyaba Shahzadi
Source: International Journal of Environmental & Analytical Chemistry (article, 2021-06-10)
Field: Materials Science — Materials Chemistry

One pot ultrasonic plant mediated green synthesis of carbon dots and their application invisible light induced dye photocatalytic studies: a kinetic approach In this study, leaves of Polyalthia longifolia were utilised as carbon source for the synthesis of carbon dots by ultrasonication. UV-visible spectrum of prepared carbon dots exhibited two absorption peaks at 225 nm and 260 nm, respectively. Fourier transform spectrum of carbon dots exhibited the different functional groups at absorption peak values of 1650 cm−1, 2989 cm−1, 1471 cm−1, 1762 cm−1 and 1126 cm−1, respectively. X-ray diffraction analysis of carbon dots showed the amorphous nature of carbon dots with peak values at 31.38º and 40.93º, respectively. Raman spectrum of synthesised carbon dots illustrated two peaks at 1362 cm−1 and 1510 cm−1. These prepared carbon dots were then employed for photocatalytic removal of congo red dye and methylene blue dye under visible light source. The maximum removal of methylene blue dye was achieved at pH 8, at a dye concentration of 5 mg/L in a time interval of 60 min. In the case of congo red dye, maximum degradation was observed in acidic medium at a pH of 6 with 5 mg/L dye concentration in a time interval of 90 min. Further kinetic models of zero order, first order, second order, parabolic diffusion and modified Freundlich were applied to dye photocatalytic studies. It can be observed that methylene blue dye degradation by carbon dots followed parabolic diffusion model while congo red dye depicted closed correlation with both parabolic diffusion and modified Freundlich kinetic models. Congo red ; Photocatalysis ; Methylene blue ; Carbon fibers ; Raman spectroscopy ; Diffusion ; Brilliant green ; Materials science ; Analytical Chemistry (journal) ; Absorption (acoustics) ; Amorphous carbon ; Photochemistry ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Freundlich equation ; Chemistry ; Aqueous solution ; Chemical engineering ; Organic chemistry ; Amorphous solid ; Optics ; Composite material ; Catalysis Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; Quantum Dots Synthesis And Properties
Authors: Alexander M. Deetz | Ludovic Troian‐Gautier | Sara A. M. Wehlin | Eric J. Piechota | Gerald J. Meyer
Source: The Journal of Physical Chemistry A (article, 2021-10-19)
Field: Chemistry — Organic Chemistry

On the Determination of Halogen Atom Reduction Potentials with Photoredox Catalysts The standard one-electron reduction potentials of halogen atoms, <i>E</i>°'(X<sup>•/-</sup>), and many other radical or unstable species, are not accessible through standard electrochemical methods. Here, we report the use of two Ir(III) photoredox catalysts to initiate chloride, bromide, and iodide oxidation in organic solvents. The kinetic rate constants were critically analyzed through a derived diffusional model with Marcus theory to estimate <i>E</i>°'(X<sup>•/-</sup>) in propylene carbonate, acetonitrile, butyronitrile, and dichloromethane. The approximations commonly used to determine diffusional rate constants in water gave rise to serious disagreements with the experiment, particularly in high-ionic-strength dichloromethane solutions, indicating the need to utilize the exact Debye expression. The Fuoss equation was adequate for determining photocatalyst-halide association constants with photocatalysts that possessed +2, +1, and 0 ionic charges. Similarly, the work term contribution in the classical Rehm-Weller expression, necessary for <i>E</i>°'(X<sup>•/-</sup>) determination, accounted remarkably well for the stabilization of the charged reactants as the solution ionic strength was increased. While a sensitivity analysis indicated that the extracted reduction potentials were all within experimental error the same, use of fixed parameters established for aqueous solution provided the periodic trend expected, <i>E</i>°'(I<sup>•/-</sup>) <<i>E</i>°'(Br<sup>•/-</sup>) <<i>E</i>°'(Cl<sup>•/-</sup>), in all of the organic solvents investigated; however, the potentials were more closely spaced than what would have been predicted based on gas-phase electron affinities or aqueous reduction potentials. The origin(s) of such behavior are discussed that provide new directions for future research. Chemistry ; Dichloromethane ; Acetonitrile ; Aqueous solution ; Bromide ; Halide ; Reaction rate constant ; Halogen ; Iodide ; Ionic strength ; Ionic bonding ; Catalysis ; Propylene carbonate ; Inorganic chemistry ; Electrochemistry ; Chloride ; Physical chemistry ; Organic chemistry ; Ion ; Alkyl ; Kinetics Radical Photochemical Reactions ; Electrochemical Analysis and Applications ; CO2 Reduction Techniques and Catalysts
Authors: Hongli Wang | Qingnan Xu | Xiong‐Feng Zhou | Jian-Ping Liang | Hao Yuan | Dezheng Yang | Wenchun Wang
Source: Chemical Engineering Journal (article, 2021-11-27)
Field: Materials Science — Materials Chemistry

Highly efficient adsorptive removal of persistent organic pollutants using NPD-acid combined modified NaY zeolites Pollutant ; Zeolite ; Chemistry ; Adsorption ; Chemical engineering ; Environmental chemistry ; Catalysis ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Alan A. Luo | Renhai Shi | Jiashi Miao | Thomas Avey
Source: JOM (article, 2021-03-25)
Field: Materials Science — Biomaterials

Review: Magnesium Sheet Alloy Development for Room Temperature Forming Sheet metal forming operations in the automotive industry, including stamping, flanging, bending, hemming and trimming, are dominantly done at room temperature (RT). Unfortunately, the poor RT formability of magnesium due to its hexagonal close-packed structure and generally strong texture has limited the use of these processes in high-volume automotive production. However, the formability of magnesium can be improved via fine grain structure and random texture to enable some RT forming operations. This paper presents the latest magnesium alloy development and evaluation by the United States Automotive Materials Partnership (USAMP) in collaboration with its university partners. A new sheet alloy developed in a recent USAMP project, ZAXME11100 (USAMP Alloy 2 Plus), offers excellent ductility (31% tensile elongation) and RT formability (7.8 mm Erichsen index) in a solution-treated condition (T4), and a high yield strength (270 MPa) upon post-forming aging treatment (T6), promising RT forming for automotive applications. Formability ; Materials science ; Metallurgy ; Stamping ; Flanging ; Automotive industry ; Magnesium alloy ; Sheet metal ; Ductility (Earth science) ; Alloy ; Ultimate tensile strength ; Superplasticity ; Composite material ; Engineering Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Aluminum Alloy Microstructure Properties
Authors: Mebarka Ouassaf | Salah Belaıdı | Saida Khamoulı | Houmam Belaıdı | Samir Chtita
Source: Acta chimica slovenica (article, 2021-06-03)
Field: Chemistry — Organic Chemistry

Combined 3D-QSAR and Molecular Docking Analysis of Thienopyrimidine Derivatives as Staphylococcus aureus Inhibitors The discovery of antibacterials is considered one of the greatest medical achievements of all time. In this work, a combination of three computational analyzes: 3D-QSAR, molecular docking and ADME evaluation were applied in thienopyrimidine derivatives intended toward gram-positive bacterium Staphylococcus aureus. The validity of 3D-QSAR model was tested with a set of data which is divided into a training and a test set. The two models constructed (CoMFA and CoMSIA) show good statistical reliability (q2 = 0.758; r2 = 0.96; r2pred = 0.783) and (q2 = 0.744; r2 = 0.97; r2pred = 0.625) respectively. In addition, docking methods were applied to understand the structural features responsible for the affinity of the ligands in the binding of S. aureus DNA gyrase. Drug likeness and ADME analysis applied in this series of new proposed compounds, have shown that the five lead molecules would have the potential to be effective drugs and could be used as a starting point for designing compounds against Staphylococcus aureus. ADME ; Quantitative structure–activity relationship ; Staphylococcus aureus ; Docking (animal) ; Computational biology ; Chemistry ; DNA gyrase ; Stereochemistry ; Combinatorial chemistry ; Biochemistry ; Biology ; Bacteria ; Genetics ; Medicine ; Escherichia coli ; In vitro Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Cancer therapeutics and mechanisms
Authors: Liudmila A. Zhukas | Maverick J. Millican | P. Švihra | A. Nomerotski | B. B. Blinov
Source: Physical review. A/Physical review, A (article, 2021-02-11)
Field: Chemistry — Spectroscopy

Direct observation of ion micromotion in a linear Paul trap In this paper, direct observation of micromotion for multiple ions in a laser-cooled trapped ion crystal is discussed along with a measurement technique for micromotion amplitude. Micromotion is directly observed using a time-resolving, single-photon-sensitive camera that provides both fluorescence and position data for each ion on the nanosecond time scale. Micromotion amplitude and phase for each ion in the crystal are measured, allowing this method to be sensitive to tilts and shifts of the ion chain from the null of the radio-frequency quadrupole potential in the linear trap. Spatial resolution makes this micromotion detection technique suitable for complex ion configurations, including two-dimensional geometries. It does not require any additional equipment or laser beams, and the modulation of the cooling lasers or trap voltages is not necessary for detection as it is in other methods. Trap (plumbing) ; Ion trap ; Ion ; Quadrupole ion trap ; Chemistry ; Materials science ; Physics ; Meteorology Mass Spectrometry Techniques and Applications ; Ion-surface interactions and analysis ; Atomic and Molecular Physics
Authors: Marco Pezzella | S. N. Yurchenko | Jonathan Tennyson
Source: Physical Chemistry Chemical Physics (article, 2021-01-01)
Field: Chemistry — Spectroscopy

A method for calculating temperature-dependent photodissociation cross sections and rates The destruction of molecules by photodissociation plays a major role in many radiation-rich environments, including the evolution of the atmospheres of exoplanets, which often exist close to UV-rich stars. Most current photodissociation calculations and databases assume T = 0 K, which is inadequate for hot exoplanets and stars. A method is developed for computing photodissociation spectra of diatomic molecules as a function of temperature exploiting bound state variational nuclear motion program Duo and post-processing program ExoCross. Discrete transition intensities are spread out to represent a continuous photodissociation spectrum either by Gaussian smoothing or by averaging calculations over a range of different grid sizes. Our approach is tested on four different chemical species (HCl, HF, NaCl and BeH+), showing its ability to reproduce photodissociation cross sections and rates computed with other approaches and experiment. The temperature dependence of photodissociation cross sections and rates is studies showing strong temperature variation of the photodissociation cross sections. Photodissociation ; Chemistry ; Atomic physics ; Materials science ; Physics ; Photochemistry Spectroscopy and Laser Applications ; Advanced Chemical Physics Studies ; Calibration and Measurement Techniques
Authors: Jim Boelrijk | Bob W.J. Pirok | Bernd Ensing | Patrick Forré
Source: Journal of Chromatography A (article, 2021-10-15)
Field: Chemistry — Spectroscopy

Bayesian optimization of comprehensive two-dimensional liquid chromatography separations Comprehensive two-dimensional liquid chromatography (LC×LC), is a powerful, emerging separation technique in analytical chemistry. However, as many instrumental parameters need to be tuned, the technique is troubled by lengthy method development. To speed up this process, we applied a Bayesian optimization algorithm. The algorithm can optimize LC×LC method parameters by maximizing a novel chromatographic response function based on the concept of connected components of a graph. The algorithm was benchmarked against a grid search (11,664 experiments) and a random search algorithm on the optimization of eight gradient parameters for four different samples of 50 compounds. The worst-case performance of the algorithm was investigated by repeating the optimization loop for 100 experiments with random starting experiments and seeds. Given an optimization budget of 100 experiments, the Bayesian optimization algorithm generally outperformed the random search and often improved upon the grid search. Moreover, the Bayesian optimization algorithm offered a considerably more sample-efficient alternative to grid searches, as it found similar optima to the grid search in far fewer experiments (a factor of 16-100 times less). This could likely be further improved by a more informed choice of the initialization experiments, which could be provided by the analyst's experience or smarter selection procedures. The algorithm allows for expansion to other method parameters (e.g., temperature, flow rate, etc.) and unlocks closed-loop automated method development. Initialization ; Hyperparameter optimization ; Bayesian optimization ; Grid ; Random search ; Bayesian probability ; Computer science ; Algorithm ; Mathematical optimization ; Artificial intelligence ; Mathematics Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Bowen Cai | Hanling Gu | Fang Wang | Kyle Printon | Zhenggui Gu | Xiao Hu
Source: Ultrasonics Sonochemistry (article, 2021-10-19)
Field: Materials Science — Biomaterials

Ultrasound regulated flexible protein materials: Fabrication, structure and physical-biological properties Ultrasound can be used in the biomaterial field due to its high efficiency, easy operation, no chemical treatment, repeatability and high level of control. In this work, we demonstrated that ultrasound is able to quickly regulate protein structure at the solution assembly stage to obtain the designed properties of protein-based materials. Silk fibroin proteins dissolved in a formic acid-CaCl<sub>2</sub> solution system were treated in an ultrasound with varying times and powers. By altering these variables, the silks physical properties and structures can be fine-tuned and the results were investigated with Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), dynamic mechanical analysis (DMA), gas permeability and water contact angle measurements. Ultrasonic treatment aids the interactions between the calcium ions and silk molecular chains which leads to increased amounts of intermolecular β-sheets and α-helix. This unique structural change caused the silk film to be highly insoluble in water while also inducing a hydrophilic swelling property. The ultrasound-regulated silk materials also showed higher thermal stability, better biocompatibility and breathability, and favorable mechanical strength and flexibility. It was also possible to tune the enzymatic degradation rate and biological response (cell growth and proliferation) of protein materials by changing ultrasound parameters. This study provides a unique physical and non-contact material processing method for the wide applications of protein-based biomaterials. Fabrication ; Ultrasound ; Nanotechnology ; Materials science ; Chemistry ; Medicine ; Radiology Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials
Authors: Elena López‐Martínez | Diego Gianolio | Saül Garcia‐Orrit | Víctor Vega‐Mayoral | Juan Cabanillas‐González | Carlos Sánchez-Cano | Aitziber L. Cortajarena
Source: Advanced Optical Materials (article, 2021-10-31)
Field: Materials Science — Materials Chemistry

Tuning the Optical Properties of Au Nanoclusters by Designed Proteins Abstract Gold nanoclusters (AuNCs) are nanomaterials with interesting photoluminescent properties that can be endowed with biomolecular recognition and biocompatibility when stabilized with proteins. The interplay between the optical features of AuNCs and the function added by the protein makes them perfect candidates for generating hybrid protein‐inorganic nanomaterials. Focusing on protein stabilized‐AuNCs, hitherto most of the work has covered the use of natural proteins for in situ growth of AuNCs. However, the exploitation of design proteins for such endeavors enables fine‐tuning of the photoluminescent assets of AuNCs. In this work, rational protein engineering of modular protein scaffolds is applied for capping of non‐emissive, non‐passivated naked AuNCs, resulting in a fast and easy method for the synthesis of customizable and emissive protein‐AuNC nanomaterials. Tuning of the photoluminescent properties of the final hybrid module is obtained by appropriate choice of the coordination residues grafted on the same protein scaffold. The effects of ligands and coordination bonds are studied using time‐resolved photoluminescence and X‐ray absorbance spectroscopies, shedding light on the mechanisms behind the emerging properties of these hybrid materials. Moreover, the described versatile strategy opens new avenues for the synthesis of on‐demand photoluminescent hybrids for a wide spectrum of optical applications. Photoluminescence ; Nanoclusters ; Nanomaterials ; Materials science ; Nanotechnology ; Absorbance ; Biocompatibility ; Hybrid material ; Optoelectronics ; Chemistry Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Quantum Dots Synthesis And Properties