jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shumei Tang | Yu Xu | Gehong Su | Jianjun Bao | Aimin Zhang
Source: RSC Advances (article, 2018-01-01)
Field: Materials Science — Polymers and Plastics

Photoelectric and flexible poly(styrene-<i>b</i>-ethylene/butylene-<i>b</i>-styrene)-zinc porphyrin–graphene hybrid composite: synthesis, performance, and mechanism Stretchable and flexible photoelectric materials are highly desirable for the development of artificial intelligence products. However, it remains a challenge to fabricate a stable, processable, and cost-efficient material with both high photoelectric sensitivity and remarkable deformability. Herein, a new kind of photoelectric sensitive, highly stretchable and environmentally adaptive materials was developed through <i>in situ</i> synthesis and π-π conjugation design. Specifically, a photoelectric elastomer zinc porphyrin SEBS(Zn-PorSEBS) was synthesized by introducing porphyrin to SEBS chain <i>via</i> a one-pot method. Then, graphene/zinc porphyrin SEBS (G/Zn-PorSEBS) composites were obtained by combing the elastomer with graphene sheets through solution blending. Notably, the resultant flexible composites were capable of capturing light changes with illumination on or off, and the maximum photocurrent density reached 0.13 μA cm<sup>-2</sup>. Moreover, the photoelectric composites exhibited a dramatic elongation (more than 1000%) and an excellent tensile strength about 20 MPa. This proposed strategy represents a general approach to manufacture photoelectric and flexible materials. Styrene ; Graphene ; Composite number ; Porphyrin ; Photoelectric effect ; Materials science ; Copolymer ; Zinc ; Mechanism (biology) ; Polymer chemistry ; Chemical engineering ; Nanotechnology ; Photochemistry ; Chemistry ; Composite material ; Optoelectronics ; Physics ; Polymer ; Metallurgy ; Engineering Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Luminescence and Fluorescent Materials
Authors: Yifan Deng | Huidan Zeng | Yejia Jiang | Guorong Chen | Jianding Chen | Luyi Sun
Source: Materials Research Express (article, 2018-03-16)
Field: Materials Science — Ceramics and Composites

Ridge regression for predicting elastic moduli and hardness of calcium aluminosilicate glasses It is of great significance to design glasses with satisfactory mechanical properties predictively through modeling. Among various modeling methods, data-driven modeling is such a reliable approach that can dramatically shorten research duration, cut research cost and accelerate the development of glass materials. In this work, the ridge regression (RR) analysis was used to construct regression models for predicting the compositional dependence of CaO-Al2O3-SiO2 glass elastic moduli (Shear, Bulk, and Young's moduli) and hardness based on the ternary diagram of the compositions. The property prediction over a large glass composition space was accomplished with known experimental data of various compositions in the literature, and the simulated results are in good agreement with the measured ones. This regression model can serve as a facile and effective tool for studying the relationship between the compositions and the property, enabling high-efficient design of glasses to meet the requirements for specific elasticity and hardness. Materials science ; Regression analysis ; Elastic modulus ; Aluminosilicate ; Moduli ; Regression ; Elasticity (physics) ; Mineralogy ; Ternary operation ; Shear (geology) ; Composite material ; Geology ; Mathematics ; Computer science ; Statistics ; Chemistry Glass properties and applications ; Cultural Heritage Materials Analysis ; Pigment Synthesis and Properties
Authors: Amy A. Caudy | Julia Hanchard | Alan Hsieh | Saravannan Shaan | Adam P. Rosebrock
Source: Biochemistry and Cell Biology (article, 2018-07-12)
Field: Chemistry — Spectroscopy

Functional genetic discovery of enzymes using full-scan mass spectrometry metabolomics Our understanding of metabolic networks is incomplete, and new enzymatic activities await discovery in well-studied organisms. Mass spectrometric measurement of cellular metabolites reveals compounds inside cells that are unexplained by current maps of metabolic reactions, and existing computational models are unable to account for all activities observed within cells. Additional large-scale genetic and biochemical approaches are required to elucidate metabolic gene function. We have used full-scan mass spectrometry metabolomics of polar small molecules to examine deletion mutants of candidate enzymes in the model yeast Saccharomyces cerevisiae. We report the identification of 25 genes whose deletion results in focal metabolic changes consistent with loss of enzymatic activity and describe the informatic approaches used to enrich for candidate enzymes from uncharacterized open reading frames. Triumphs and pitfalls of metabolic phenotyping screens are discussed, including estimates of the frequency of uncharacterized eukaryotic genes that affect metabolism and key issues to consider when searching for new enzymatic functions in other organisms. Metabolomics ; Computational biology ; Saccharomyces cerevisiae ; Metabolic pathway ; Biology ; Gene ; Enzyme ; Yeast ; Genetic screen ; Function (biology) ; Candidate gene ; Mass spectrometry ; Biochemistry ; Mutant ; Genetics ; Bioinformatics ; Chemistry Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Mass Spectrometry Techniques and Applications
Authors: Henry Bruhns | Marcus Wolff | Yannick Saalberg | K. Spohr
Source: Sensors (article, 2018-11-15)
Field: Chemistry — Spectroscopy

Quantitative Evaluation of Broadband Photoacoustic Spectroscopy in the Infrared with an Optical Parametric Oscillator We evaluate the spectral resolution and the detection thresholds achievable for a photoacoustic spectroscopy (PAS) system in the broadband infrared wavelength region 3270 n m ≲ λ ≲ 3530 n m driven by a continuous wave optical parametric oscillator (OPO) with P ¯ ≈ 1.26 W . The absorption spectra, I PAS ( λ i ) , for diluted propane, ethane and methane test gases at low concentrations ( c ∼ 100 ppm ) were measured for ∼1350 discrete wavelengths λ i . The I PAS ( λ i ) spectra were then compared to the high resolution cross section data, σ FTIR , obtained by Fourier Transform Infrared Spectroscopy published in the HITRAN database. Deviations of 7.1(6)% for propane, 8.7(11)% for ethane and 15.0(14)% for methane with regard to the average uncertainty between I PAS ( λ i ) and the expected reference values based on σ FTIR were recorded. The characteristic absorption wavelengths λ res can be resolved with an average resolution of δ λ res ∼ 0.08 nm . Detection limits range between 7.1 ppb (ethane) to 13.6 ppb (methane). In an additional step, EUREQA, an artificial intelligence (AI) program, was successfully applied to deconvolute simulated PAS spectra of mixed gas samples at low limits of detection. The results justify a further development of PAS technology to support e.g., biomedical research. HITRAN ; Photoacoustic spectroscopy ; Optical parametric oscillator ; Analytical Chemistry (journal) ; Spectroscopy ; Fourier transform infrared spectroscopy ; Infrared ; Methane ; Propane ; Infrared spectroscopy ; Absorption spectroscopy ; Near-infrared spectroscopy ; Fourier transform spectroscopy ; Absorption (acoustics) ; Spectral line ; Wavelength ; Spectral resolution ; Chemistry ; Detection limit ; Resolution (logic) ; Materials science ; Optics ; Optoelectronics ; Physics Spectroscopy and Laser Applications ; Advanced Chemical Sensor Technologies ; Spectroscopy and Chemometric Analyses
Authors: Kirsten T. Winther | Max J. Hoffmann | Osman Mamun | Jacob R. Boes | Jens K. Nørskov | Michal Bajdich | Thomas Bligaard
Source: ChemRxiv (preprint, 2018-11-16)
Field: Materials Science — Materials Chemistry

Catalysis-hub.org: An Open Electronic Structure Database for Surface Reactions We present a new open repository for chemical reactions on catalytic surfaces, available at https://www.catalysis-hub.org. The featured Surface Reactions database contains more than 100,000 chemical adsorption and reaction energies obtained from electronic structure calculations, and is continuously being updated with new datasets. In addition to providing quantum-mechanical results for a broad range of reactions and surfaces from different publications, the database features a systematic, large-scale study of chemical adsorption and hydrogenation on bimetallic alloy surfaces. The database contains reaction specific information, such as the surface composition and reaction energy for each reaction, as well as the atomic surface geometries used in the calculations together with the calculation parameters and output, which are essential for data reproducibility. Data can be accessed from the web-interface as well as from a Python API providing direct access from a local workstation. This enables researchers to efficiently use the data as a basis for further calculations and to generate surrogate models for accelerating the discovery of catalytic materials for sustainable energy applications. Catalysis ; Bimetallic strip ; Database ; Python (programming language) ; Adsorption ; Computer science ; Workstation ; Materials science ; Chemistry ; Nanotechnology ; Physical chemistry ; Organic chemistry Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Guido Petretto | Shyam Dwaraknath | Henrique Miranda | Donny Winston | Matteo Giantomassi | Michiel van Setten | Xavier Gonze | Kristin A. Persson | Geoffroy Hautier | Gian‐Marco Rignanese
Source: Scientific Data (article, 2018-05-01)
Field: Materials Science — Materials Chemistry

High-throughput density-functional perturbation theory phonons for inorganic materials The knowledge of the vibrational properties of a material is of key importance to understand physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity among others. However, detailed experimental phonon spectra are available only for a limited number of materials, which hinders the large-scale analysis of vibrational properties and their derived quantities. In this work, we perform ab initio calculations of the full phonon dispersion and vibrational density of states for 1521 semiconductor compounds in the harmonic approximation based on density functional perturbation theory. The data is collected along with derived dielectric and thermodynamic properties. We present the procedure used to obtain the results, the details of the provided database and a validation based on the comparison with experimental data. Phonon ; Density functional theory ; Perturbation theory (quantum mechanics) ; Throughput ; Perturbation (astronomy) ; Physics ; Materials science ; Statistical physics ; Condensed matter physics ; Quantum mechanics ; Computer science ; Telecommunications Thermal properties of materials ; Acoustic Wave Resonator Technologies ; Semiconductor Quantum Structures and Devices
Authors: Raghuveera Kumar Goel | Mona Meyer | Marta Paczkowska | Jüri Reimand | Frederick S. Vizeacoumar | Franco J. Vizeacoumar | TuKiet T. Lam | Kiven Erique Lukong
Source: Proteome Science (article, 2018-08-18)
Field: Chemistry — Spectroscopy

Global phosphoproteomic analysis identifies SRMS-regulated secondary signaling intermediates Overall, our phosphoproteomics analyses identified serine/threonine phosphorylation dynamics as important secondary events of the SRMS-regulated phosphoproteome with implications in the regulation of cellular and biological processes. Phosphoproteomics ; Phosphoserine ; Phosphorylation ; Biology ; Kinase ; Cell biology ; Proteomics ; Signal transduction ; Receptor tyrosine kinase ; Biochemistry ; Proto-oncogene tyrosine-protein kinase Src ; Tyrosine kinase ; Protein phosphorylation ; Serine ; Protein kinase A Advanced Proteomics Techniques and Applications ; Protein Kinase Regulation and GTPase Signaling ; Genomics and Chromatin Dynamics
Authors: Peng Xiao | Hongmei Li | Xianjiang Li | Dewei Song
Source: Clinical Chemistry and Laboratory Medicine (CCLM) (review, 2018-11-24)
Field: Chemistry — Spectroscopy

Analytical barriers in clinical B-type natriuretic peptide measurement and the promising analytical methods based on mass spectrometry technology B-type natriuretic peptide (BNP) is a circulating biomarker that is mainly applied in heart failure (HF) diagnosis and to monitor disease progression. Because some identical amino acid sequences occur in the precursor and metabolites of BNP, undesirable cross-reactions are common in immunoassays. This review first summarizes current analytical methods, such as immunoassay- and mass spectrometry (MS)-based approaches, including the accuracy of measurement and the inconsistency of the results. Second, the review presents some promising approaches to resolve the current barriers in clinical BNP measurement, such as how to decrease cross-reactions and increase the measurement consistency. Specific approaches include research on novel BNP assays with higher-specificity chemical antibodies, the development of International System of Units (SI)-traceable reference materials, and the development of structure characterization methods based on state-of-the-art ambient and ion mobility MS technologies. The factors that could affect MS analysis are also discussed, such as biological sample cleanup and peptide ionization efficiency. The purpose of this review is to explore and identify the main problems in BNP clinical measurement and to present three types of approaches to resolve these problems, namely, materials, methods and instruments. Although novel approaches are proposed here, in practice, it is worth noting that the BNP-related peptides including unprocessed proBNP were all measured in clinical BNP assays. Therefore, approaches that aimed to measure a specific BNP or proBNP might be an effective way for the standardization of a particular BNP form measurement, instead of the standardization of "total" immunoreactive BNP assays in clinical at present. Natriuretic peptide ; Immunoassay ; Biomarker ; Standardization ; Mass spectrometry ; Medicine ; Clinical Practice ; Characterization (materials science) ; Internal medicine ; Heart failure ; Chemistry ; Chromatography ; Nanotechnology ; Computer science ; Antibody ; Biochemistry ; Materials science Mass Spectrometry Techniques and Applications ; Semiconductor materials and devices ; Fuel Cells and Related Materials
Authors: Ulf Landegren | Rasel A. Al-Amin | Johan Björkesten
Source: New Biotechnology (review, 2018-01-05)
Field: Chemistry — Spectroscopy

A myopic perspective on the future of protein diagnostics Plasma proteome analyses of the future promise invaluable insights into states of health, not only by measuring proteins whose role it is to ensure blood homeostasis, but increasingly also as a window into the health of practically any tissue in the body via so-called leakage protein biomarkers. Realizing more of this vast potential will require progress along many lines. Here we discuss the main ones, such as optimal selection of target proteins, affinity reagents, immunoassay formats, samples, and applications, with a view from ongoing work in our laboratory. Proteome ; Computational biology ; Perspective (graphical) ; Data science ; Immunoassay ; Computer science ; Biology ; Bioinformatics ; Immunology ; Artificial intelligence ; Antibody Advanced Proteomics Techniques and Applications ; Advanced Biosensing Techniques and Applications ; Biosensors and Analytical Detection
Authors: Bin Ai | Steven R. Larson | Layne Bradley | Yiping Zhao
Source: Advanced Materials Interfaces (article, 2018-08-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Flexible Strategy to Fabricate Gradient Plasmonic Nanostructures Abstract Gradient plasmonic nanostructures are produced by a straightforward and powerful fabrication strategy—deposition on curved nanomask (DCNM), a physical vapor deposition on a curved mask substrate covered with a monolayer of close‐packed nanospheres. The feasibility of the DCNM strategy is demonstrated by producing well‐ordered Ag gradient single/double nanotriangle (NT) arrays with continuously adjustable color, extinction, localized surface plasmon resonance wavelength, and surface enhanced Raman scattering (SERS). The plasmonic property and the structure gradient are controlled by the size of the mask and the curvature of the curved substrate, as well as the deposition configuration. A plasmonic library of the single/double NT arrays is easily established in a single fabrication. The DCNM strategy can in principle produce a wide range of gradient nanostructures and further be used for flexible components in optical devices, tunable plasmonic SERS sensors, as well as high‐throughput screening of nanostructures. Materials science ; Plasmon ; Fabrication ; Nanostructure ; Raman scattering ; Surface plasmon resonance ; Substrate (aquarium) ; Nanotechnology ; Optoelectronics ; Deposition (geology) ; Monolayer ; Optics ; Raman spectroscopy ; Nanoparticle Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Orbital Angular Momentum in Optics
Authors: Shanshan Liu | Jianming Zhao | Deng Sheng | Jin Xiong | Mengfei Yang | Jiaxin Li | Shijing Lin | Yi‐Quan Zhang | Bing‐Wu Wang
Source: Inorganic Chemistry Communications (article, 2018-07-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fine-tuning of the molecular structures and magnetic anisotropy analysis of two mononuclear dysprosium–sulfur complexes Dysprosium ; Crystallography ; Sulfur ; Chemistry ; Ion ; Crystal structure ; Bipyridine ; Anisotropy ; Inorganic chemistry ; Organic chemistry ; Physics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Organic and Molecular Conductors Research
Authors: Zhuofeng Li | Inna L. Soroka | Fanyi Min | Mats Jönsson
Source: Dalton Transactions (article, 2018-01-01)
Field: Materials Science — Materials Chemistry

pH-Control as a way to fine-tune the Cu/Cu<sub>2</sub>O ratio in radiation induced synthesis of Cu<sub>2</sub>O particles In this work we have optimized the γ-radiation induced synthesis of Cu-Cu2O particles from aqueous CuSO4 solution by investigating the effect of pH. The obtained precipitate was analyzed by XRD and SEM techniques. The results indicated that at solution pH lower than 3.75, quasi-spherical Cu agglomerates can be formed while at pH higher than 4.40 only octahedron-shaped Cu2O particles are produced. At solution pH in the range from 3.75 to 4.40, a Cu-Cu2O mixture is produced. It was found that the relative amount of Cu2O in the Cu-Cu2O precipitate increases with pH in the studied range. The influence of solution pH on the Cu/Cu2O ratios in the product can be explained on the basis of pH-dependent competition kinetics between the reactions leading to either Cu or Cu2O formation. As a consequence, the composition and morphology of the Cu-Cu2O precipitate can be tuned by controlling pH of the aqueous CuSO4 solution during the γ-radiation induced synthesis. Aqueous solution ; Agglomerate ; Copper ; Chemistry ; Morphology (biology) ; Octahedron ; Kinetics ; Solid solution ; Radiation ; Inorganic chemistry ; Nuclear chemistry ; Materials science ; Crystallography ; Physical chemistry ; Crystal structure ; Organic chemistry Copper-based nanomaterials and applications ; Advanced Photocatalysis Techniques ; Catalytic Processes in Materials Science
Authors: Christian Bellacanzone | Claudio Roscini | María del Carmen Ruiz Delgado | Rocío Ponce Ortiz | Daniel Ruiz‐Molina
Source: Particle & Particle Systems Characterization (article, 2018-01-17)
Field: Materials Science — Polymers and Plastics

Sonochemical Synthesis of Optically Tuneable Conjugated Polymer Nanoparticles Abstract The development of novel and simple methodologies for the obtaining of semiconductive polymer nanoparticles with fine‐tuned optical properties represents nowadays a challenging research area as it involves a simultaneous chemical modification and nanostructuration of the polymer. Here, starting from poly[2‐methoxy‐5‐(2‐ethylhexyloxy)‐1,4‐phenylenevinylene], this objective is achieved with the one‐pot synthesis of oligomers with tunable conjugation length and their nanostructuration, employing a miniemulsion method. Ultrasound irradiation of heterogeneous mixtures leads to the formation of hypochlorous acid that disrupts the electronic conjugation through polymer chain cleavage. Moreover, control over the degree of the electronic conjugation of the oligomers, and therefore of the optical properties, is achieved simply by varying the polymer concentration of the initial solution. Finally, the presence of surfactants during the sonication allows for the formation of nanoparticles with progressive spectral shift of the main absorption (from λ max = 476 to 306 nm) and emission bands (from λ max = 597 to 481 nm). The integration of conducting polymer nanoparticles into polymeric matrices yields self‐standing and flexible fluorescent films. Miniemulsion ; Polymer ; Conjugated system ; Nanoparticle ; Materials science ; Sonication ; Chemical engineering ; Absorption (acoustics) ; Fluorescence ; Photochemistry ; Nanotechnology ; Polymer chemistry ; Chemistry ; Polymerization ; Composite material ; Optics Conducting polymers and applications ; Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics
Authors: Roman Kempt | Agnieszka Kuc | Jae Hyo Han | Jinwoo Cheon | Thomas Heine
Source: Small (article, 2018-11-05)
Field: Materials Science — Materials Chemistry

2D Crystals in Three Dimensions: Electronic Decoupling of Single‐Layered Platelets in Colloidal Nanoparticles 2D crystals, single sheets of layered materials, often show distinct properties desired for optoelectronic applications, such as larger and direct band gaps, valley- and spin-orbit effects. Being atomically thin, the low amount of material is a bottleneck in photophysical and photochemical applications. Here, the formation of stacks of 2D crystals intercalated with small surfactant molecules is proposed. It is shown, using first principles calculations, that the very short surfactant methyl amine electronically decouples the layers. The indirect-direct band gap transition characteristic for Group 6 transition metal dichalcogenides is demonstrated experimentally by observing the emergence of a strong photoluminescence signal for ethoxide-intercalated WSe<sub>2</sub> and MoSe<sub>2</sub> multilayered nanoparticles with lateral size of about 10 nm and beyond. The proposed hybrid materials offer the highest possible density of the 2D crystals with electronic properties typical of monolayers. Variation of the surfactant's chemical potential allows fine-tuning of electronic properties and potentially elimination of trap states caused by defects. Materials science ; Photoluminescence ; Monolayer ; Pulmonary surfactant ; Nanoparticle ; Decoupling (probability) ; Chemical physics ; Band gap ; Nanotechnology ; Molecule ; Transition metal ; Optoelectronics ; Chemical engineering ; Chemistry 2D Materials and Applications ; Advanced Photocatalysis Techniques ; Perovskite Materials and Applications