jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sankeerthana Avasarala | Suryasarathi Bose
Source: Functional Composite Materials (article, 2023-04-24)
Field: Materials Science — Materials Chemistry

2D nanochannels and huge specific surface area offer unique ways for water remediation and adsorption: assessing the strengths of hexagonal boron nitride in separation technology Abstract This review highlights the advantages of incorporating hexagonal Boron Nitride (BN) into the current membrane-based architectures for water remediation over other well-explored 2D nanomaterials such as graphene, graphene oxide, molybdenum sulphide, MXenes. BN has an interlayer spacing of 3.3A 0 which is similar to that of graphene, but smaller than that of the other 2D nanomaterials. BN is bioinert, and stable under harsh chemical and thermal conditions. When combined with thin film composite and mixed matrix membrane architectures, BN can help achieve high permeance, dye rejection, and desalination. Laminar membranes assembled by BN nanosheets do not swell uncontrollably in aqueous environments unlike graphene oxide. BN nanomaterials have a large specific surface area which implies more adsorption sites, and are inherently hydrophobic in nature, which means the adsorbent in its powder form can be easily separated from contaminated water. BN adsorbents can be regenerated by treating with chemicals or heating to high temperatures to remove the adsorbate, without damaging the BN, due to its thermal and chemical inertness. BN nanomaterials have the potential to circumvent the current shortcomings of membranes and adsorbents, while greatly enhancing the performance of membranes and adsorbents for water remediation. Graphical Abstract MXenes ; Nanomaterials ; Graphene ; Materials science ; Membrane ; Oxide ; Adsorption ; Boron nitride ; Chemical engineering ; Nanotechnology ; Specific surface area ; Environmental remediation ; Chemistry ; Organic chemistry ; Contamination ; Metallurgy Graphene research and applications ; Membrane Separation Technologies ; MXene and MAX Phase Materials
Authors: Takuro Tanaka | Masami Sako | Mahito Chiba | Chul Lee | Hyukgeun Cha | Masayuki Ohzeki
Source: Journal of the Physical Society of Japan (article, 2023-01-23)
Field: Materials Science — Materials Chemistry

Virtual Screening of Chemical Space Based on Quantum Annealing For searching a new chemical material which satisfies the target characteristic value, for example emission wavelength, many cut and trial of experiments/calculations are required since the chemical space is astronomically large (organic molecules generates >10^60 candidates). Extracting feature importance is a method to reduce the chemical space, and limiting the search space to those features leads to shorter development time. Quantum computer can generate sampling data faster than classical computers, and this property is utilized to extract feature importance. In this paper, quantum annealer was used as a sampler to make data for extracting feature importance of material properties. By screening the chemical space with feature importance, it was found that the chemical space can be reduced to less than 1 percent. This result suggests that the acceleration of material research can be achievable. Quantum chemical ; Computer science ; Feature (linguistics) ; Chemical space ; Limiting ; Space (punctuation) ; Property (philosophy) ; Feature vector ; Sampling (signal processing) ; Quantum ; Statistical physics ; Algorithm ; Biological system ; Physics ; Molecule ; Chemistry ; Artificial intelligence ; Quantum mechanics ; Computer vision Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Quantum Computing Algorithms and Architecture
Authors: Mahdi Abdi-Khanghah | Arezou Jafari | Goodarz Ahmadi | Abdolhossein Hemmati‐Sarapardeh
Source: Scientific Reports (article, 2023-04-15)
Field: Chemistry — Analytical Chemistry

Optimization of reaction temperature and Ni–W–Mo catalyst soaking time in oil upgrading: application to kinetic modeling of in-situ upgrading Decreasing the conventional sources of oil reservoirs attracts researchers' attention to the tertiary recovery of oil reservoirs, such as in-situ catalytic upgrading. In this contribution, the response surface methodology (RSM) approach and multi-objective optimization were utilized to investigate the effect of reaction temperature and catalysts soaking time on the concentration distribution of upgraded oil samples. To this end, 22 sets of experimental oil upgrading over Ni-W-Mo catalyst were utilized for the statistical modeling. Then, optimization based on the minimum reaction temperature, catalysts soaking time, gas, and residue wt.% was performed. Also, correlations for the prediction of concentration of different fractions (residue, vacuum gas oil (VGO), distillate, naphtha, and gases) as a function of independent factors were developed. Statistical results revealed that RSM model is in good agreement with experimental data and high coefficients of determination (R<sup>2</sup> = 0.96, 0.945, 0.97, 0.996, 0.89) are the witness for this claim. Finally, based on multi-objective optimization, 378.81 °C and 17.31 h were obtained as the optimum upgrading condition. In this condition, the composition of residue, VGO, distillate, naphtha, and gases are 6.798%, 39.23%, 32.93%, 16.865%, and 2.896%, respectively, and the optimum condition is worthwhile for the pilot and industrial application of catalyst injection during in-situ oil upgrading. Catalysis ; Kinetic energy ; In situ ; Chemical engineering ; Materials science ; Chemistry ; Environmental science ; Computer science ; Process engineering ; Metallurgy ; Engineering ; Organic chemistry ; Physics Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Catalysis and Hydrodesulfurization Studies
Authors: Nimanie S. Hapuarachchi | Stephen J. Trueman | Wiebke Kämper | Michael B. Farrar | Helen M. Wallace | Joel Nichols | Shahla Hosseini Bai
Source: Remote Sensing (article, 2023-06-13)
Field: Chemistry — Analytical Chemistry

Hyperspectral Imaging of Adaxial and Abaxial Leaf Surfaces for Rapid Assessment of Foliar Nutrient Concentrations in Hass Avocado Rapid assessment tools are required for monitoring crop nutrient status and managing fertiliser applications in real time. Hyperspectral imaging has emerged as a promising assessment tool to manage crop nutrition. This study aimed to determine the potential of hyperspectral imaging for predicting foliar nutrient concentrations in avocado trees and establish whether imaging different sides of the leaves affects prediction accuracy. Hyperspectral images (400–1000 nm) were taken of both surfaces of leaves collected from Hass avocado trees 0, 6, 10 and 28 weeks after peak anthesis. Partial least squares regression (PLSR) models were developed to predict mineral nutrient concentrations using images from (a) abaxial surfaces, (b) adaxial surfaces and (c) combined images of both leaf surfaces. Modelling successfully predicted foliar nitrogen (RP2 = 0.60, RPD = 1.61), phosphorus (RP2 = 0.71, RPD = 1.90), aluminium (RP2 = 0.88, RPD = 2.91), boron (RP2 = 0.63, RPD = 1.67), calcium (RP2 = 0.88, RPD = 2.86), copper (RP2 = 0.86, RPD = 2.76), iron (RP2 = 0.81, RPD = 2.34), magnesium (RP2 = 0.87, RPD = 2.81), manganese (RP2 = 0.87, RPD = 2.76) and zinc (RP2 = 0.79, RPD = 2.21) concentrations from either the abaxial or adaxial surface. Foliar potassium concentrations were predicted successfully only from the adaxial surface (RP2 = 0.56, RPD = 1.54). Foliar sodium concentrations were predicted successfully (RP2 = 0.59, RPD = 1.58) only from the combined images of both surfaces. In conclusion, hyperspectral imaging showed great potential as a rapid assessment tool for monitoring the crop nutrition status of avocado trees, with adaxial surfaces being the most useful for predicting foliar nutrient concentrations. Nutrient ; Hyperspectral imaging ; Potassium ; Crop ; Partial least squares regression ; Horticulture ; Agronomy ; Botany ; Chemistry ; Biology ; Remote sensing ; Mathematics ; Ecology ; Geology Spectroscopy and Chemometric Analyses ; Leaf Properties and Growth Measurement ; Remote Sensing in Agriculture
Authors: Mohamadreza Fazel | Alexander Vallmitjana | Lorenzo Scipioni | Enrico Gratton | Michelle A. Digman | Steve Pressé
Source: Biophysical Journal (article, 2023-01-19)
Field: Chemistry — Analytical Chemistry

Fluorescence lifetime: Beating the IRF and interpulse window Window (computing) ; Fluorescence ; Materials science ; Optics ; Physics ; Computer science Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Fluorescence Microscopy Techniques
Authors: Pascal Wodtke | Martin Grashei | Franz Schilling
Source: Zeitschrift für Medizinische Physik (review, 2023-12-29)
Field: Chemistry — Spectroscopy

Quo Vadis Hyperpolarized 13C MRI? Over the last two decades, hyperpolarized <sup>13</sup>C MRI has gained significance in both preclinical and clinical studies, hereby relying on technologies like PHIP-SAH (ParaHydrogen-Induced Polarization-Side Arm Hydrogenation), SABRE (Signal Amplification by Reversible Exchange), and dDNP (dissolution Dynamic Nuclear Polarization), with dDNP being applied in humans. A clinical dDNP polarizer has enabled studies across 24 sites, despite challenges like high cost and slow polarization. Parahydrogen-based techniques like SABRE and PHIP offer faster, more cost-efficient alternatives but require molecule-specific optimization. The focus has been on imaging metabolism of hyperpolarized probes, which requires long T<sub>1</sub>, high polarization and rapid contrast generation. Efforts to establish novel probes, improve acquisition techniques and enhance data analysis methods including artificial intelligence are ongoing. Potential clinical value of hyperpolarized <sup>13</sup>C MRI was demonstrated primarily for treatment response assessment in oncology, but also in cardiology, nephrology, hepatology and CNS characterization. In this review on biomedical hyperpolarized <sup>13</sup>C MRI, we summarize important and recent advances in polarization techniques, probe development, acquisition and analysis methods as well as clinical trials. Starting from those we try to sketch a trajectory where the field of biomedical hyperpolarized <sup>13</sup>C MRI might go. Spin isomers of hydrogen ; Hyperpolarization (physics) ; Medicine ; Medical physics ; Computer science ; Nuclear magnetic resonance ; Chemistry ; Nuclear magnetic resonance spectroscopy ; Physics Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Advanced MRI Techniques and Applications
Authors: Peng Shi | Ying Han | Zhenxing Zhu | Junbo Gong
Source: Crystals (article, 2023-08-03)
Field: Materials Science — Materials Chemistry

Research Progress on the Molecular Mechanism of Polymorph Nucleation in Solution: A Perspective from Research Mentality and Technique Based on the importance of polymorphic regulation, the molecular mechanism of nucleation has been widely concerned. This review begins by introducing the development and limitations of nucleation theory for organic small molecule crystals, followed by a summary of the general research mentality adopted by current researchers. Moreover, the progress of the molecular mechanism of polymorphic nucleation and its application to the regulation of crystal forms are discussed. In addition, the development of scientific tools for the study of the molecular mechanism of polymorphic nucleation is also summarized, including experimental characterization and computational simulation, providing reference for relevant researchers. Finally, according to the main defects of current research and research ideas, research models and development directions of prospects and recommendations are put forward. Nucleation ; Mechanism (biology) ; Perspective (graphical) ; Research development ; Molecular dynamics ; Development (topology) ; Nanotechnology ; Crystal (programming language) ; Materials science ; Engineering ethics ; Chemical physics ; Biochemical engineering ; Computer science ; Management science ; Chemistry ; Computational chemistry ; Epistemology ; Biology ; Engineering ; Mathematics ; Artificial intelligence ; Philosophy ; Organic chemistry Crystallization and Solubility Studies ; Calcium Carbonate Crystallization and Inhibition ; Crystallography and molecular interactions
Authors: Iosif Hulka | Julia Claudia Mirza Rosca | Dragoş Buzdugan | Adriana Săceleanu
Source: Materials (article, 2023-02-26)
Field: Materials Science — Materials Chemistry

Microstructure and Mechanical Characteristics of Ti-Ta Alloys before and after NaOH Treatment and Their Behavior in Simulated Body Fluid In the present study, the microstructure and mechanical properties of Ti-xTa (x = 5%, 15%, and 25% wt. Ta) alloys produced by using an induced furnace by the cold crucible levitation fusion technique were investigated and compared. The microstructure was examined by scanning electron microscopy and X-ray diffraction. The alloys present a microstructure characterized by the α' lamellar structure in a matrix of the transformed β phase. From the bulk materials, the samples for the tensile tests were prepared and based on the results and the elastic modulus was calculated by deducting the lowest values for the Ti-25Ta alloy. Moreover, a surface alkali treatment functionalization was performed using 10 M NaOH. The microstructure of the new developed films on the surface of the Ti-xTa alloys was investigated by scanning electron microscopy and the chemical analysis revealed the formation of sodium titanate and sodium tantanate along with titanium and tantalum oxides. Using low loads, the Vickers hardness test revealed increased hardness values for the alkali-treated samples. After exposure to simulated body fluid, phosphorus and calcium were identified on the surface of the new developed film, indicating the development of apatite. The corrosion resistance was evaluated by open cell potential measurements in simulated body fluid before and after NaOH treatment. The tests were performed at 22 °C as well as at 40 °C, simulating fever. The results show that the Ta content has a detrimental effect on the investigated alloys' microstructure, hardness, elastic modulus, and corrosion behavior. Microstructure ; Simulated body fluid ; Materials science ; Composite material ; Body fluid ; Metallurgy ; Scanning electron microscope Titanium Alloys Microstructure and Properties ; Metal and Thin Film Mechanics ; Advanced materials and composites
Authors: Eliise Tammekivi | Magali Batteau | D. Laurenti | Hugo Lilti | Karine Faure
Source: Analytica Chimica Acta (article, 2023-12-18)
Field: Chemistry — Analytical Chemistry

A powerful two-dimensional chromatography method for the non-target analysis of depolymerised lignin Chemistry ; Lignin ; Supercritical fluid chromatography ; Chromatography ; Monomer ; Fractionation ; Size-exclusion chromatography ; Gel permeation chromatography ; Column chromatography ; Organic chemistry ; Polymer Chromatography in Natural Products ; Analytical Chemistry and Chromatography ; Fermentation and Sensory Analysis
Authors: Pavlo Golub | Andrej Antalík | Pavel Beran | Jiří Brabec
Source: Chemical Physics Letters (article, 2023-01-06)
Field: Materials Science — Materials Chemistry

Mutual information prediction for strongly correlated systems Density matrix renormalization group ; Mutual information ; Atomic orbital ; Correlation ; Computer science ; Statistical physics ; Work (physics) ; Physics ; Data mining ; Machine learning ; Renormalization group ; Artificial intelligence ; Mathematics ; Quantum mechanics Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Quantum many-body systems
Authors: Jakob Reichstein | Stephan Müssig | Susanne Wintzheimer | Karl Mandel
Source: Advanced Materials (article, 2023-10-02)
Field: Chemistry — Organic Chemistry

Communicating Supraparticles to Enable Perceptual, Information‐Providing Matter Materials are the fundament of the physical world, whereas information and its exchange are the centerpieces of the digital world. Their fruitful synergy offers countless opportunities for realizing desired digital transformation processes in the physical world of materials. Yet, to date, a perfect connection between these worlds is missing. From the perspective, this can be achieved by overcoming the paradigm of considering materials as passive objects and turning them into perceptual, information-providing matter. This matter is capable of communicating associated digitally stored information, for example, its origin, fate, and material type as well as its intactness on demand. Herein, the concept of realizing perceptual, information-providing matter by integrating customizable (sub-)micrometer-sized communicating supraparticles (CSPs) is presented. They are assembled from individual nanoparticulate and/or (macro)molecular building blocks with spectrally differentiable signals that are either robust or stimuli-susceptible. Their combination yields functional signal characteristics that provide an identification signature and one or multiple stimuli-recorder features. This enables CSPs to communicate associated digital information on the tagged material and its encountered stimuli histories upon signal readout anywhere across its life cycle. Ultimately, CSPs link the materials and digital worlds with numerous use cases thereof, in particular fostering the transition into an age of sustainability. Perception ; Computer science ; Human–computer interaction ; Nanotechnology ; SIGNAL (programming language) ; Data science ; Materials science ; Biology Polydiacetylene-based materials and applications ; Modular Robots and Swarm Intelligence ; Gas Sensing Nanomaterials and Sensors
Authors: Steve Jones
Source: Journal of Physics Energy (article, 2023-09-04)
Field: Materials Science — Materials Chemistry

Advanced manufacturing applied to nuclear fusion—challenges and solutions Abstract Materials needed to achieve designed performance will require formulations and processing methods capable of delivering a compendium of metallic, ceramic and cermet chemistries, which must be finely tuned at source, and tolerant to down-stream thermomechanical adjustment. Structural steels and cermets are continuously being developed by researchers using computational thermodynamics modelling and modified thermomechanical treatments, with oxide dispersion strengthened steel (ODS)-reduced activated ferritic-martensitic steel (RAFM) steels based on 8%–16% wt.% Cr now being assessed. The combination of SiC f and CuCrZr as a metal matrix composite containing an active coolant would be seen as a major opportunity, furthermore, composite ceramic materials consisting of SiC fibres reinforcing a SiC matrix capable of being joined to metallic structures offer great potential in the development of advanced heat exchangers. Continuing the theme of advanced manufacturing, the use of solid-state processing technologies involving powder metallurgy–hot isostatic pressing and spark plasma sintering to produce near-net shaped products in metallics, ceramics and cermets are critical manufacturing research themes. Additive manufacturing (AM) to produce metallic and ceramic components is now becoming a feasible manufacturing route, and through the combination of AM and subtractive machining, capability exists to produce efficient fluid carrying structures that could not be manufactured by any other process. Extending this to using electron beam welding and advanced heat treatments to improve homogeneity and provide modularity, a two-pronged solution is now available to improve capability and integrity, whilst concurrently offering increased degrees of freedom for designers. Materials science ; Ceramic ; Hot isostatic pressing ; Cermet ; Ceramic matrix composite ; Welding ; Machining ; Mechanical engineering ; Metallurgy ; Structural material ; Composite material ; Sintering ; Engineering Fusion materials and technologies ; Advanced materials and composites ; Advanced ceramic materials synthesis
Authors: Željka Antić | Aleksandar Ćirić | Milica Sekulić | Jovana Periša | Bojana Milićević | Abdullah N. Alodhayb | Tahani A. Alrebdi | Miroslav D. Dramićanin
Source: Crystals (article, 2023-05-28)
Field: Materials Science — Materials Chemistry

Thirty-Fold Increase in Relative Sensitivity of Dy3+ Luminescent Boltzmann Thermometers Using Multiparameter and Multilevel Cascade Temperature Readings The sensitivity of luminescent Boltzmann thermometers is restricted by the energy difference between the thermally coupled excitement levels of trivalent lanthanides, and their values further decrease with increases in temperature, rendering their use at high temperatures difficult. Here, we demonstrate how to overcome this sensitivity limitation by employing multiparameter and multilevel cascade temperature readings. For this purpose, we synthesized Dy3+:Y2SiO5, a phosphor whose emission is known to begin quenching at very high temperatures. Its photoluminescence-emission features, later used for thermometry, consisted of two blue emission bands centered around 486 nm and 458 nm, and two bands centered around 430 nm and 398 nm, which were only visible at elevated temperatures. Next, we performed thermometry using the standard luminescence-intensity ratio (LIR) method, which employs the 4F9/2 and 4I15/2 Dy3+ levels’ emissions and the multilevel cascade method, which additionally uses the 4G11/2 level and overlapping intensities of 4I13/2, 4M21/2, 4K17/2, and 4F7/2 levels to create two LIRs with a larger energy difference than the standard LIR. This approach yielded a sensitivity that was 3.14 times greater than the standard method. Finally, we simultaneously exploited all the LIRs in the multiparameter temperature readings and found a relative sensitivity that was 30 times greater than that of the standard approach. Luminescence ; Cascade ; Photoluminescence ; Phosphor ; Sensitivity (control systems) ; Materials science ; Boltzmann constant ; Analytical Chemistry (journal) ; Optics ; Computational physics ; Optoelectronics ; Chemistry ; Physics ; Thermodynamics Luminescence Properties of Advanced Materials ; Optical properties and cooling technologies in crystalline materials ; Glass properties and applications
Authors: Lei Xi | Xinqi Zheng | Yawei Gao | Jiawang Xu | Chaofan Liu | Dingsong Wang | Juping Xu | Wen Yin | S. X. Yang | Baojie Jin | Mengyuan Zhu | Weifeng Xu | Jianxin Shen | Jingyan Zhang | He Huang | Yanfei Wu | Fei Gu | Huiyu Shi | Yixuan Tao | Shouguo Wang | Baogen Shen
Source: Science China Materials (article, 2023-01-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Giant low-field magnetocaloric effect of (Er,Y)Cr2Si2 compounds at ultra-low temperatures Magnetic refrigeration ; Materials science ; Arc melting ; Intermetallic ; Adiabatic process ; Condensed matter physics ; Magnetic field ; Thermodynamics ; Saturation (graph theory) ; Magnetization ; Alloy ; Metallurgy ; Physics Magnetic and transport properties of perovskites and related materials ; Shape Memory Alloy Transformations ; Thermal Expansion and Ionic Conductivity