jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: James Annis | Janet M. Fisher | David Thompsett | Richard I. Walton
Source: Inorganics (article, 2021-05-21)
Field: Materials Science — Materials Chemistry

Solvothermal Synthesis Routes to Substituted Cerium Dioxide Materials We review the solution-based synthesis routes to cerium oxide materials where one or more elements are included in place of a proportion of the cerium, i.e., substitution of cerium is performed. The focus is on the solvothermal method, where reagents are heated above the boiling point of the solvent to induce crystallisation directly from the solution. This yields unusual compositions with crystal morphology often on the nanoscale. Chemical elements from all parts of the periodic table are considered, from transition metals to main group elements and the rare earths, including isovalent and aliovalent cations, and surveyed using the literature published in the past ten years. We illustrate the versatility of this synthesis method to allow the formation of functional materials with applications in contemporary applications such as heterogeneous catalysis, electrodes for solid oxide fuel cells, photocatalysis, luminescence and biomedicine. We pick out emerging trends towards control of crystal habit by use of non-aqueous solvents and solution additives and identify challenges still remaining, including in detailed structural characterisation, the understanding of crystallisation mechanisms and the scale-up of synthesis. Cerium ; Materials science ; Crystallization ; Reagent ; Aqueous solution ; Cerium oxide ; Oxide ; Solvothermal synthesis ; Nanotechnology ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Organic chemistry ; Metallurgy Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electronic and Structural Properties of Oxides
Authors: Paolo Dognini | Christopher R. Coxon | Wendel A. Alves | Francesca Giuntini
Source: Molecules (review, 2021-01-28)
Field: Materials Science — Biomaterials

Peptide-Tetrapyrrole Supramolecular Self-Assemblies: State of the Art The covalent and noncovalent association of self-assembling peptides and tetrapyrroles was explored as a way to generate systems that mimic Nature's functional supramolecular structures. Different types of peptides spontaneously assemble with porphyrins, phthalocyanines, or corroles to give long-range ordered architectures, whose structure is determined by the features of both components. The regular morphology and ordered molecular arrangement of these systems enhance the photochemical properties of embedded chromophores, allowing applications as photo-catalysts, antennas for dye-sensitized solar cells, biosensors, and agents for light-triggered therapies. Chemical modifications of peptide and tetrapyrrole structures and control over the assembly process can steer the organization and influence the properties of the resulting system. Here we provide a review of the field, focusing on the assemblies obtained from different classes of self-assembling peptides with tetrapyrroles, their morphologies and their applications as innovative functional materials. Tetrapyrrole ; Supramolecular chemistry ; Peptide ; Chemistry ; Nanotechnology ; Supramolecular chirality ; Biochemistry ; Materials science ; Organic chemistry ; Molecule Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Luminescence and Fluorescent Materials
Authors: Н. А. Панкратова | Milica Jović | M Pfeifer
Source: RSC Advances (review, 2021-01-01)
Field: Chemistry — Electrochemistry

Electrochemical sensing of blood proteins for mild traumatic brain injury (mTBI) diagnostics and prognostics: towards a point-of-care application Traumatic Brain Injury (TBI) being one of the principal causes of death and acquired disability in the world imposes a large burden on the global economy. Mild TBI (mTBI) is particularly challenging to assess due to the frequent lack of well-pronounced post-injury symptoms. However, if left untreated mTBI (especially when repetitive) can lead to serious long-term implications such as cognitive and neuropathological disorders. Computer tomography and magnetic resonance imaging commonly used for TBI diagnostics require well-trained personnel, are costly, difficult to adapt for on-site measurements and are not always reliable in identifying small brain lesions. Thus, there is an increasing demand for sensitive point-of-care (POC) testing tools in order to aid mTBI diagnostics and prediction of long-term effects. Biomarker quantification in body fluids is a promising basis for POC measurements, even though establishing a clinically relevant mTBI biomarker panel remains a challenge. Actually, a minimally invasive, rapid and reliable multianalyte detection device would allow the efficient determination of injury biomarker release kinetics and thus support the preclinical evaluation and clinical validation of a proposed biomarker panel for future decentralized <i>in vitro</i> diagnostics. In this respect electrochemical biosensors have recently attracted great attention and the present article provides a critical study on the electrochemical protocols suggested in the literature for detection of mTBI-relevant protein biomarkers. The authors give an overview of the analytical approaches for transduction element functionalization, review recent technological advances and highlight the key challenges remaining in view of an eventual integration of the proposed concepts into POC diagnostic solutions. Traumatic brain injury ; Prognostics ; Point of care ; Electrochemistry ; Medicine ; Point-of-care testing ; Computer science ; Chemistry ; Pathology ; Psychiatry ; Data mining Electrochemical Analysis and Applications ; S100 Proteins and Annexins ; Electrochemical sensors and biosensors
Authors: Pritom J. Bora | Bibhusita Mahanta | Amith G. Anil | Daniel Q. Tan | Praveen C. Ramamurthy
Source: ACS Applied Electronic Materials (article, 2021-10-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electromagnetic Data-Driven Approach to Realize the Best Microwave Absorption Characteristics of MXene-Based Nanocomposites The polymer composite-based microwave absorption material is highly valued in stealth technology, military, wireless technology, self-powered devices, and telecommunication. In this work, microwave absorption characteristics of different compositions of polyaniline (PANI)-Ti3C2Tx MXene (a family of 2D material) hybrid loaded polyvinyl butyral (PVB), viz., the PVB-PANI-Ti3C2Tx MXene nanocomposite, are explored with an electromagnetic data-driven approach. The significance of the proposed electromagnetic data-driven approach is that, through this, the reflection loss (RL) characteristics (minimum RL value and RL ≤ −10 dB bandwidth) can be identified for any PANI-Ti3C2Tx MXene loading (wt %) to PVB and hence easily realize the optimal RL performance of the PVB-PANI-Ti3C2Tx MXene nanocomposite. Herein, based on the few experimental electromagnetic data of different wt % of PANI-Ti3C2Tx MXene loading in PVB, the electromagnetic response for compositions of 0.2–59.9 wt % were modeled, and a remarkable RL value of −59.5 dB in X-band (8.2–12.4 GHz) for 1.5 mm thickness was predicted for 23.5 wt % PANI-Ti3C2Tx MXene. The predicted RL matched with experimental data. This data-driven approach is generalizable for electromagnetic composites to better understand the RL characteristics. Materials science ; Polyaniline ; Nanocomposite ; Reflection loss ; Polyvinyl butyral ; Microwave ; Composite material ; Composite number ; Absorption (acoustics) ; Bandwidth (computing) ; Polymer ; Computer science ; Telecommunications Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: José Luan da Paixão Teixeira | Elem Tamirys dos Santos Caramês | Débora Parra Baptista | Mirna Lúcia Gigante | Juliana Azevedo Lima Pallone
Source: Food Analytical Methods (article, 2021-11-06)
Field: Chemistry — Analytical Chemistry

Adulteration Detection in Goat Dairy Beverage Through NIR Spectroscopy and DD-SIMCA Bovine milk ; Food science ; Whey protein ; Chemistry ; Mathematics ; Dairy industry ; Pasteurization ; Chromatography Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: N Bockius | J Shea | G Jung | F Schmid | M Hanke
Source: Journal of Physics Condensed Matter (article, 2021-02-16)
Field: Materials Science — Materials Chemistry

Model reduction techniques for the computation of extended Markov parameterizations for generalized Langevin equations The generalized Langevin equation is a model for the motion of coarse-grained particles where dissipative forces are represented by a memory term. The numerical realization of such a model requires the implementation of a stochastic delay-differential equation and the estimation of a corresponding memory kernel. Here we develop a new approach for computing a data-driven Markov model for the motion of the particles, given equidistant samples of their velocity autocorrelation function. Our method bypasses the determination of the underlying memory kernel by representing it via up to about twenty auxiliary variables. The algorithm is based on a sophisticated variant of the Prony method for exponential interpolation and employs the positive real lemma from model reduction theory to extract the associated Markov model. We demonstrate the potential of this approach for the test case of anomalous diffusion, where data are given analytically, and then apply our method to velocity autocorrelation data of molecular dynamics simulations of a colloid in a Lennard-Jones fluid. In both cases, the velocity autocorrelation function and the memory kernel can be reproduced very accurately. Moreover, we show that the algorithm can also handle input data with large statistical noise. We anticipate that it will be a very useful tool in future studies that involve dynamic coarse-graining of complex soft matter systems. Autocorrelation ; Kernel (algebra) ; Realization (probability) ; Dissipative system ; Langevin equation ; Autocorrelation matrix ; Markov process ; Interpolation (computer graphics) ; Dissipative particle dynamics Block Copolymer Self-Assembly ; Model Reduction and Neural Networks ; Material Dynamics and Properties
Authors: Siqi Liu | Yong‐Liang Su | Tian‐Yu Sun | Michael P. Doyle | Yun‐Dong Wu | Xinhao Zhang
Source: Journal of the American Chemical Society (article, 2021-08-10)
Field: Chemistry — Organic Chemistry

Precise Introduction of the −CH<sub><i>n</i></sub>X<sub>3–<i>n</i></sub> (X = F, Cl, Br, I) Moiety to Target Molecules by a Radical Strategy: A Theoretical and Experimental Study Addition of halomethyl radicals to form bioactive molecules has recently become an efficient strategy. The reaction has a bottleneck, however, which is the effective and selective generation of the proper halomethyl <sup>•</sup>CH<sub><i>n</i></sub>X<sub>3-<i>n</i></sub> radical by combining CH<sub><i>n</i></sub>X<sub>4-<i>n</i></sub> with a carbon radical. Understanding the reactivity and selectivity of carbon radicals in the hydrogen atom transfer (HAT) and halogen atom transfer (XAT) reactions of CH<sub><i>n</i></sub>X<sub>4-<i>n</i></sub> is key to the development of such an attractive method. With the help of the emerging data-driven strategy, DFT calculations were used to explore various correlations. For selectivity, the relative energy barriers between HAT and XAT reactions (Δ<i>G</i><sup>⧧</sup><sub>H</sub> - Δ<i>G</i><sup>⧧</sup><sub>X</sub>) correlate reasonably well with the three parameters Δ<i>G</i><sub>H</sub>, Δ<i>G</i><sub>X</sub>, and IP, and the correlation studies reveal that the calculated IP<sub>inver</sub> and the experimental ΔBDE can be used to conveniently predict the selectivity. Predicted selectivities are consistent with experimental determinations. This work not only provides a possibility for selecting carbon radicals with the known or easily obtained physicochemical data but also demonstrates that the informatic workflow such as generating data and identifying correlations has potential applications in mining reaction rules. Chemistry ; Radical ; Selectivity ; Moiety ; Molecule ; Reactivity (psychology) ; Halogen ; Hydrogen atom ; Computational chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Catalysis Free Radicals and Antioxidants ; Radical Photochemical Reactions ; Oxidative Organic Chemistry Reactions
Authors: Song-Guo Xi | Qingyang Li | Yan-Fei Hu | Yuquan Yuan | Yaru Zhao | Junjie Yuan | Mengchun Li | Yujie Yang
Source: Chinese Physics B (article, 2021-05-25)
Field: Chemistry — Inorganic Chemistry

Probing structural and electronic properties of divalent metal Mg<sub> n+1</sub> and SrMg<sub> n </sub> (n = 2–12) clusters and their anions Divalent metal clusters have received great attention due to the interesting size-induced nonmetal-to-metal transition and fascinating properties dependent on cluster size, shape, and doping. In this work, the combination of the CALYPSO code and density functional theory (DFT) optimization is employed to explore the structural properties of neutral and anionic Mg n + 1 and SrMg n ( n = 2–12) clusters. The results exhibit that as the atomic number of Mg increases, Sr atoms are more likely to replace Mg atoms located in the skeleton convex cap. By analyzing the binding energy, second-order energy difference and the charge transfer, it can be found the SrMg 9 cluster with tower framework presents outstanding stability in a studied size range. Further, bonding characteristic analysis reveals that the stability of SrMg 9 can be improved due to the strong s–p interaction among the atomic orbitals of Sr and Mg atoms. Nonmetal ; Cluster (spacecraft) ; Divalent ; Materials science ; Metal ; Atomic orbital ; Binding energy ; Density functional theory ; Chemical physics ; Cluster size ; Crystallography ; Atomic physics ; Molecular orbital ; Doping ; Electronic structure ; Computational chemistry ; Molecule ; Chemistry ; Physics Inorganic Chemistry and Materials ; Nanocluster Synthesis and Applications ; Advanced Chemical Physics Studies
Authors: Shengqi Jiang | Hong-Ju He | Hanjun Ma | Fusheng Chen | Baocheng Xu | Hong Liu | Mingming Zhu | Zhuangli Kang | Shengming Zhao
Source: International journal of agricultural and biological engineering (article, 2021-01-01)
Field: Chemistry — Analytical Chemistry

Quick assessment of chicken spoilage based on hyperspectral NIR spectra combined with partial least squares regression Pseudomonas spp. and Enterobacteriaceae are dominant spoilage bacteria in chicken during cold storage (0°C-4°C). In this study, high resolution spectra in the range of 900-1700 nm were acquired and preprocessed using Savitzky-Golay convolution smoothing (SGCS), standard normal variate (SNV) and multiplicative scatter correction (MSC), respectively, and then mined using partial least squares (PLS) algorithm to relate to the total counts of Pseudomonas spp. and Enterobacteriaceae (PEC) of fresh chicken breasts to predict PEC rapidly. The results showed that with full 900-1700 nm range wavelength, MSC-PLS model built with MSC spectra performed better than PLS models with other spectra (RAW-PLS, SGCS-PLS, SNV-PLS), with correlation coefficient (RP) of 0.954, root mean square error of prediction (RMSEP) of 0.396 log10 CFU/g and residual predictive deviation (RPD) of 3.33 in prediction set. Based on the 12 optimal wavelengths (902.2 nm, 905.5 nm, 923.6 nm, 938.4 nm, 946.7 nm, 1025.7 nm, 1124.4 nm, 1211.6 nm, 1269.2 nm, 1653.7 nm, 1691.8 nm and 1693.4 nm) selected from MSC spectra by successive projections algorithm (SPA), SPA-MSC-PLS model had RP of 0.954, RMSEP of 0.397 log10 CFU/g and RPD of 3.32, similar to MSC-PLS model. The overall study indicated that NIR spectra combined with PLS algorithm could be used to detect the PEC of chicken flesh in a rapid and non-destructive way. Keywords: hyperspectral NIR spectra, chicken, dominant spoilage, partial least squares regression, quick assessment DOI: 10.25165/j.ijabe.20211401.5726 Citation: Jiang S Q, He H J, Ma H J, Chen F S, Xu B C, Liu H, et al. Quick assessment of chicken spoilage based on hyperspectral NIR spectra combined with partial least squares regression. Int J Agric & Biol Eng, 2021; 14(1): 243–250. Partial least squares regression ; Mathematics ; Hyperspectral imaging ; Mean squared error ; Analytical Chemistry (journal) ; Coefficient of determination ; Food spoilage ; Residual ; Correlation coefficient ; Chemistry ; Statistics ; Chromatography ; Biology ; Algorithm ; Computer science ; Artificial intelligence Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality
Authors: He Liang | Jie Yang | Ziwei Zhang | Zongwu Li | Dengwei Ding | Yuan Minghu | Rong Li | Chen Mao
Source: Energies (article, 2021-09-03)
Field: Materials Science — Materials Chemistry

Research on Mechanical Defect Detection and Diagnosis Method for GIS Equipment Based on Vibration Signal Gas insulated switchgear equipment (GIS) is widely used in power system, and more attention has been paid to discharge defects than mechanical defects. However, since mechanical defects are a major cause of the failure in GIS, it is of great significance to carry out relevant research on mechanical defects. Detection and diagnosis methods of mechanical defects based on vibration signal are studied in this paper. Firstly, vibration mechanisms of GIS are analyzed. Due to structural differences between single phase insulated type GIS and three phase insulated type GIS, there are big differences in vibration mechanisms between the two types of GISs. Secondly, experimental research on mechanical defects is carried out based on a 110 kV GIS equipment and a self-developed vibration detection system; results show that mechanical defects can be diagnosed by analyzing signal amplitude, frequency spectrum and waveform distortion rate, and a large current is more beneficial for diagnosing mechanical defects. Lastly, field application has been carried out on 220 kV GIS equipment, and a poor contact defect is found, demonstrating that abnormal diagnosis can be realized by method proposed in this paper. Experimental research and field application demonstrate the feasibility and effectiveness of detection and diagnosis method for mechanical defects based on vibration signal and provide experience for subsequent engineering application. Switchgear ; Vibration ; SIGNAL (programming language) ; Distortion (music) ; Waveform ; Mechanical system ; Field (mathematics) ; Acoustics ; Computer science ; Structural engineering ; Engineering ; Electronic engineering ; Mechanical engineering ; Voltage ; Electrical engineering High voltage insulation and dielectric phenomena ; Machine Fault Diagnosis Techniques ; Electrical Fault Detection and Protection
Authors: Qi Xue | Zixuan Zhang | Bryan Kit Yue Ng | Pu Zhao | Tsz Woon Benedict Lo
Source: Topics in Current Chemistry (review, 2021-02-05)
Field: Chemistry — Inorganic Chemistry

Recent Advances in the Engineering of Single-Atom Catalysts Through Metal–Organic Frameworks Chemistry ; Nanotechnology ; Catalysis ; Metal-organic framework ; Fabrication ; Lewis acids and bases ; Molecular engineering ; Atom (system on chip) ; Combinatorial chemistry ; Organic chemistry ; Materials science ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques
Authors: Boris Bizet | Étienne Grau | Henri Cramail | José M. Asua
Source: European Polymer Journal (article, 2021-01-18)
Field: Chemistry — Organic Chemistry

Crosslinked isocyanate-free poly(hydroxy urethane)s – Poly(butyl methacrylate) hybrid latexes Miniemulsion ; Isocyanate ; Polymer chemistry ; Grafting ; Methacrylate ; Materials science ; Surface modification ; Polyurethane ; Polymerization ; Methyl methacrylate ; Chemical engineering ; Polymer ; Composite material Advanced Polymer Synthesis and Characterization ; Polymer composites and self-healing ; Polymer Nanocomposites and Properties
Authors: Jonathan B. Lefton | Kyle B Pekar | Uroob Haris | Mary E. Zick | Phillip J. Milner | Alexander R. Lippert | Ljupčo Pejov | Tomče Runčevski
Source: Journal of Materials Chemistry A (article, 2021-01-01)
Field: Chemistry — Inorganic Chemistry

Defect formation and amorphization of Zn-MOF-74 crystals by post-synthetic interactions with bidentate adsorbates The controlled introduction of defects into MOFs is a powerful strategy to induce new physiochemical properties and improve their performance for target applications. Herein, we present a new strategy for defect formation and amorphization of the canonical MOF-74 frameworks based on fine-tuning of adsorbate-framework interactions in the metal congener, hence introducing structural defects. Specifically, we demonstrate that controlled interactions between the MOF and bidentate ligands adsorbed in the pores initiates defect formation and eventual amorphization of the crystal. These structural features unlock properties that are otherwise absent in the ordered framework, such as broad-band fluorescence. The ability to introduce defects by adsorbate-framework interactions, coupled with the inherent tunability and modularity of these structures, provides a new route for the synthesis of diverse heterogeneous and hybrid materials. Modularity (biology) ; Materials science ; Metal-organic framework ; Denticity ; Nanotechnology ; Adsorption ; Chemical physics ; Metal ; Chemistry ; Physical chemistry ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Inorganic Fluorides and Related Compounds ; Nanoplatforms for cancer theranostics
Authors: Eliott Le Du | Thibaut Duhail | Matthew D. Wodrich | Rosario Scopelliti | Farzaneh Fadaei‐Tirani | Elsa Anselmi | Emmanuel Magnier | Jérôme Waser
Source: Chemistry - A European Journal (article, 2021-05-12)
Field: Chemistry — Organic Chemistry

Structure and Reactivity of N‐Heterocyclic Alkynyl Hypervalent Iodine Reagents Ethynylbenziodoxol(on)e (EBX) cyclic hypervalent iodine reagents have become popular reagents for the alkynylation of radicals and nucleophiles, but only offer limited possibilities for further structure and reactivity fine-tuning. Herein, the synthesis of new N-heterocyclic hypervalent iodine reagents with increased structural flexibility based on amide, amidine and sulfoximine scaffolds is reported. Solid-state structures of the reagents are reported and the analysis of the I-C<sub>alkyne</sub> bond lengths allowed assessing the trans-effect of the different substituents. Molecular electrostatic potential (MEP) maps of the reagents, derived from DFT computations, revealed less pronounced σ-hole regions for sulfonamide-based compounds. Most reagents reacted well in the alkynylation of β-ketoesters. The alkynylation of thiols afforded more variable yields, with compounds with a stronger σ-hole reacting better. In metal-mediated transformations, the N-heterocyclic hypervalent iodine reagents gave inferior results when compared to the O-based EBX reagents. Hypervalent molecule ; Reagent ; Chemistry ; Reactivity (psychology) ; Combinatorial chemistry ; Iodine ; Nucleophile ; Iodine monochloride ; Sulfonamide ; Alkyne ; Organic chemistry ; Catalysis Oxidative Organic Chemistry Reactions ; Synthesis and Catalytic Reactions ; Catalytic C–H Functionalization Methods