jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Qingfei Song | Qiuyu Zhang | Qingyong Meng
Source: The Journal of Chemical Physics (article, 2020-04-06)
Field: Materials Science — Materials Chemistry

Revisiting the Gaussian process regression for fitting high-dimensional potential energy surface and its application to the OH + HO2 <b>→</b> O2 + H2O reaction In this work, Gaussian process regression (GPR) for fitting a high-dimensional potential energy surface (PES) is revisited and implemented to construct the PES of OH + HO<sub>2</sub> → O<sub>2</sub> + H<sub>2</sub>O. Using mixed kernel function and optimized distribution of the training database, only ∼3 × 10<sup>3</sup> energy points are needed to approach convergence, which implies the power of GPR in saving lots of computational cost. Moreover, the convergence of the GPR PES is inspected, leading to discussions on the advantages of the GPR fitting approach. By the segmented strategy [Meng et al., J. Chem. Phys. 144, 154312 (2016)], a GPR PES with a fitting error of ∼21 meV is constructed using ∼4600 energy points at the CCSD(T)-F12a/aug-cc-pVTZ level. The rate coefficients are then computed through the ring-polymer molecular dynamics (RPMD) method. An agreement between the present RPMD calculations and the previous observations is found, implying the accuracy of the present calculations. Moreover, the unusual feature of the Arrhenius curve is interpreted by a coupled harmonic oscillator model [Q. Meng, J. Phys. Chem. A 122, 8320 (2018)] together with a simple kinetics model. Kriging ; Potential energy surface ; Gaussian ; Curve fitting ; Ground-penetrating radar ; Statistical physics ; Gaussian process ; Molecular dynamics ; Harmonic oscillator ; Potential energy ; Energy (signal processing) ; Mathematics ; Physics ; Chemistry ; Computational chemistry ; Computer science ; Statistics ; Quantum mechanics ; Radar Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Mass Spectrometry Techniques and Applications
Authors: Alain Glière | Pierre Barritault | A. Berthelot | C. Constancias | Jean-Guillaume Coutard | B. Desloges | Laurent Duraffourg | Jean-Marc Fédéli | M. Garcia | O. Lartigue | Hélène Lhermet | Adrien Marchant | J. Rouxel | Jules Skubich | Alexandre Teulle | Thierry Verdot | S. Nicoletti
Source: International Journal of Thermophysics (article, 2020-01-08)
Field: Chemistry — Spectroscopy

Downsizing and Silicon Integration of Photoacoustic Gas Cells Abstract Downsizing and compatibility with MEMS silicon foundries is an attractive path towards a large diffusion of photoacoustic trace gas sensors. As the photoacoustic signal scales inversely with the chamber volume, a trend to miniaturization has been followed by several teams. We review in this article the approach initiated several years ago in our laboratory. Three generations of components, namely a 40 mm 3 3D-printed cell, a 3.7 mm 3 silicon cell, and a 2.3 mm 3 silicon cell with a built-in piezoresistive pressure sensor, have been designed. The models used take into account the viscous and thermal losses, which cannot be neglected for such small-sized resonators. The components have been fabricated either by additive manufacturing or microfabrication and characterized. Based on a compilation of experimental data, a similar sub-ppm limit of detection is demonstrated. All three versions of photoacoustic cells have their own domain of operation as each one has benefits and drawbacks, regarding fabrication, implementation, and ease of use. Microfabrication ; Miniaturization ; Silicon ; Materials science ; Microelectromechanical systems ; Photoacoustic imaging in biomedicine ; Piezoresistive effect ; Fabrication ; Optoelectronics ; Nanotechnology ; Resonator ; Thermal ; Computer science ; Optics ; Physics Spectroscopy and Laser Applications ; Advanced Sensor Technologies Research ; Atmospheric Ozone and Climate
Authors: Young-Kyu Song | Weiheng Xu | Min Zhi Rong | M. Q. Zhang
Source: eXPRESS Polymer Letters (article, 2020-01-01)
Field: Materials Science — Polymers and Plastics

A sunlight self-healable fibrous flexible pressure sensor based on electrically conductive composite wool yarns The present work proposed a simple approach for producing a fibrous flexible resistive-type pressure sensor from wool. By dip-coating polyurethane (PU) and silver nanowires (AgNWs) onto wool yarn, the latter was turned into a coaxial cable-like structure with the electrically conductive AgNWs/PU composite sheath for the sensing functionality and the wool core for providing a pliable substrate of the sensor. Afterward, the overlapping region of two strands of orthogonally stacked conductive composite yarns was employed to act as the pressure sensor. The experimental results indicated that conductivity and durability of the conductive yarn and sensitivity of the pressure sensor are closely correlated and can be effectively tuned through changing the amounts of PU and AgNWs. The surface fine structure of the composite yarns is a key factor determining responsive behavior. As a result of optimization, the pressure sensor has acquired high sensitivity and longterm working stability. Moreover, the homemade PU imparted the sensor with sunlight triggered self-healability of microcracks. It is anticipated that the pressure sensor possesses promising application potential in a variety of areas, including wearable electronics and e-textiles. Materials science ; Composite material ; Wool ; Composite number ; Electrical conductor ; Electrically conductive ; Smart material Textile materials and evaluations ; Color perception and design ; Advanced Sensor and Energy Harvesting Materials
Authors: Alan Ícaro Sousa Morais | Xichi Wang | Ewerton Gomes Vieira | Bartolomeu C. Viana | Edson C. Silva-Filho | Josy Anteveli Osajima | Samson Afewerki | Marcus Alexandre Finzi Corat | Heurison S. Silva | Fernanda Roberta Marciano | Guillermo U. Ruiz‐Esparza | Thiago Domingues Stocco | Mirian Michelle Machado de Paula | Anderson Oliveira Lobo
Source: International Journal of Nanomedicine (article, 2020-02-01)
Field: Materials Science — Biomaterials

&lt;p&gt;Electrospraying Oxygen-Generating Microparticles for Tissue Engineering Applications&lt;/p&gt; This technological platform could work as an important tool for tissue engineering due to the ability of the microparticles to release oxygen in a sustained manner for up to 7 days with high cell viability. Materials science ; Scanning electron microscope ; Fourier transform infrared spectroscopy ; Tissue engineering ; Chemical engineering ; Poloxamer ; Viability assay ; Polycaprolactone ; Oxygen ; Nanotechnology ; Biomedical engineering ; Chemistry ; Polymer ; Copolymer ; Cell ; Composite material ; Organic chemistry ; Biochemistry Electrospun Nanofibers in Biomedical Applications ; Electrohydrodynamics and Fluid Dynamics ; 3D Printing in Biomedical Research
Authors: Mulatu Yohannes Nanusha | Martin Krauß | Carina D. Schönsee | Barbara F. Günthardt | Thomas D. Bucheli | Werner Brack
Source: Environmental Sciences Europe (article, 2020-10-23)
Field: Chemistry — Organic Chemistry

Target screening of plant secondary metabolites in river waters by liquid chromatography coupled to high-resolution mass spectrometry (LC–HRMS) Abstract Background Substantial efforts have been made to monitor potentially hazardous anthropogenic contaminants in surface waters while for plant secondary metabolites (PSMs) almost no data on occurrence in the water cycle are available. These metabolites enter river waters through various pathways such as leaching, surface run-off and rain sewers or input of litter from vegetation and might add to the biological activity of the chemical mixture. To reduce this data gap, we conducted a LC–HRMS target screening in river waters from two different catchments for 150 plant metabolites which were selected from a larger database considering their expected abundance in the vegetation, their potential mobility, persistence and toxicity in the water cycle and commercial availability of standards. Results The screening revealed the presence of 12 out of 150 possibly toxic PSMs including coumarins (bergapten, scopoletin, fraxidin, esculetin and psoralen), a flavonoid (formononetin) and alkaloids (lycorine and narciclasine). The compounds narciclasine and lycorine were detected at concentrations up to 3 µg/L while esculetin and fraxidin occurred at concentrations above 1 µg/L. Nine compounds occurred at concentrations above 0.1 µg/L, the Threshold for Toxicological Concern (TTC) for non-genotoxic and non-endocrine disrupting chemicals in drinking water. Conclusions Our study provides an overview of potentially biologically active PSMs in surface waters and recommends their consideration in monitoring and risk assessment of water resources. This is currently hampered by a lack of effect data including toxicity to aquatic organisms, endocrine disruption and genotoxicity and demands for involvement of these compounds in biotesting. Lycorine ; Bergapten ; Environmental chemistry ; Chemistry ; Genotoxicity ; Surface water ; Environmental science ; Toxicity ; Psoralen ; Alkaloid Chemical synthesis and alkaloids ; Cholinesterase and Neurodegenerative Diseases ; Alkaloids: synthesis and pharmacology
Authors: Xinpei Yi | Fuzhou Gong | Yan Fu
Source: BMC Bioinformatics (article, 2020-05-04)
Field: Chemistry — Spectroscopy

Transfer posterior error probability estimation for peptide identification We presented a novel approach to group PEP estimation for small groups and implemented it for the peptide identification problem in proteomics. The methodology of the approach is in principle applicable to the small-group PEP estimation problems in other fields. False discovery rate ; False positive paradox ; Confidence interval ; Parametric statistics ; Null hypothesis ; Statistical hypothesis testing ; Shotgun proteomics ; Null (SQL) ; Null distribution ; Statistics ; Multiple comparisons problem ; Posterior probability ; Mathematics ; Computer science ; Data mining ; Bayesian probability ; Proteomics ; Biology ; Test statistic Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Identification and Quantification in Food
Authors: Marisa Ketkaew | Sorasak Klinyod | Kachaporn Saenluang | Chadatip Rodaum | Anawat Thivasasith | Pinit Kidkhunthod | Chularat Wattanakit
Source: Chemical Communications (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Fine-tuning the chemical state and acidity of ceria incorporated in hierarchical zeolites for ethanol dehydration The chemical state and acidity of ceria incorporated in hierarchical zeolites have been successfully tuned due to the presence of hierarchical structures of zeolite nanosheets and interaction between ceria and zeolite supports with different Si/Al ratios. The Ce reactivity of the designed materials for ethanol dehydration is remarkably improved due to the improvement of the metal-support interaction, acidity, and reducibility of Ce species, eventually facilitating an unprecedented yield of ethylene close to 100%. This finding opens up a new perspective for the development of ceria based hierarchical zeolite catalysts for ethanol dehydration applications. Zeolite ; Dehydration ; Ethanol ; Catalysis ; Ethylene ; Reactivity (psychology) ; Chemical engineering ; Yield (engineering) ; Chemistry ; Metal ; Inorganic chemistry ; Materials science ; Organic chemistry ; Metallurgy Catalytic Processes in Materials Science ; Zeolite Catalysis and Synthesis ; Catalysis and Hydrodesulfurization Studies
Authors: Johannes D. R. Ascherl | Christian Neiß | Alexander L. Vogel | Jürgen Graf | Frank Röminger | Thomas Oeser | Frank Hampel | Andreas Görling | Milan Kivala
Source: Chemistry - A European Journal (article, 2020-06-18)
Field: Chemistry — Inorganic Chemistry

Phosphorus‐Containing Dibenzonaphthanthrenes: Electronic Fine Tuning of Polycyclic Aromatic Hydrocarbons through Organophosphorus Chemistry A concise synthetic route towards a new family of phosphorus-containing polycyclic aromatic hydrocarbons starting from the versatile acridophosphine has been established. The structural and optoelectronic properties of these compounds were efficiently modulated through derivatization of the phosphorus center. X-ray crystallographic analysis, UV/Vis spectroscopic, and electrochemical studies supported by DFT calculations identified the considerable potential of these scaffolds for the development of organophosphorus functional materials with tailored properties upon further functionalization. Chemistry ; Polycyclic aromatic hydrocarbon ; Phosphorus ; Environmental chemistry ; Organic chemistry Synthesis and characterization of novel inorganic/organometallic compounds ; Coordination Chemistry and Organometallics ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
Authors: Sarah Jurjevec | Gregor Žerjav | Albin Pintar | Ema Žagar | Sebastijan Kovačič
Source: Catalysis Today (article, 2020-01-31)
Field: Materials Science — Materials Chemistry

Tunable poly(aryleneethynylene) networks prepared by emulsion templating for visible-light-driven photocatalysis Arylene ; Photocatalysis ; Materials science ; Visible spectrum ; Photochemistry ; Polymerization ; Acceptor ; Bisphenol A ; Polymer ; Sonogashira coupling ; Catalysis ; Chemical engineering ; Polymer chemistry ; Chemistry ; Organic chemistry ; Optoelectronics ; Composite material Pickering emulsions and particle stabilization ; Covalent Organic Framework Applications ; Supramolecular Self-Assembly in Materials
Authors: Bo Liang | Zhanhua Wang | Hesheng Xia
Source: Ultrasonics Sonochemistry (article, 2020-06-09)
Field: Materials Science — Biomaterials

High intensity focused ultrasound responsive release behavior of metallo-supramolecular block PPG-PEG copolymer micelles Micelle ; Copolymer ; Ethylene glycol ; Amphiphile ; Materials science ; Chemistry ; Supramolecular chemistry ; Nanocarriers ; Polymer chemistry ; Aqueous solution ; Drug delivery ; Organic chemistry ; Nanotechnology ; Polymer Nanoparticle-Based Drug Delivery ; Advanced Polymer Synthesis and Characterization ; Lanthanide and Transition Metal Complexes
Authors: Li-Juan Luo | Qian-Qian Su | Shun‐Cheung Cheng | Jing Xiang | Wai‐Lun Man | Wen-Ming Shu | Ming‐Hua Zeng | Shek-Man Yiu | Chi‐Chiu Ko | Tai‐Chu Lau
Source: Inorganic Chemistry (article, 2020-03-10)
Field: Materials Science — Materials Chemistry

Tunable Luminescent Properties of Tricyanoosmium Nitrido Complexes Bearing a Chelating O^N Ligand We have recently reported a strongly luminescent osmium(VI) nitrido complex [Os<sup>VI</sup>(N)(NO<sub>2</sub>-L)(CN)<sub>3</sub>]<sup>-</sup> [HNO<sub>2</sub>-L = 2-(2-hydroxy-5-nitrophenyl)benzoxazole]. The excited state of this complex readily activates the strong C-H bonds of alkanes and arenes (<i>Commun. Chem.</i> <b>2019</b>, <i>2</i>, 40). In this work, we attempted to tune the excited-state properties of this complex by introducing various substituents on the bidentate L ligand. The series of nitrido complexes were characterized by IR, UV/vis, <sup>1</sup>H NMR, and electrospray ionization mass spectrometry. The molecular structures of five of the nitrido compounds have been determined by X-ray crystallography. The photophysical and electrochemical properties of these complexes have been investigated. The luminescence of these nitrido complexes in the solid state, in a CH<sub>2</sub>Cl<sub>2</sub> solution, and in a CH<sub>2</sub>Cl<sub>2</sub> solid matrix at 77 K glassy medium clearly shows that these emissions are due to <sup>3</sup>LML'CT [L ligand to Os≡N] phosphorescence. The presence of strongly electron-withdrawing substituents in these complexes enhances the LML'CT emission. Our result demonstrates that the excited-state properties of this novel class of luminescent osmium(VI) nitrido complexes can be fine-tuned by introducing various substituents on the bidentate L ligand. Chemistry ; Ligand (biochemistry) ; Denticity ; Excited state ; Osmium ; Phosphorescence ; Luminescence ; Benzoxazole ; Photochemistry ; Phenazine ; Electrospray ionization ; Crystallography ; Stereochemistry ; Mass spectrometry ; Crystal structure ; Organic chemistry ; Fluorescence ; Ruthenium Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Organometallic Complex Synthesis and Catalysis
Authors: María A. Palacios | Ismael F. Díaz‐Ortega | Hiroyuki Nojiri | Elizaveta A. Suturina | Mykhaylo Ozerov | J. Krzystek | Enrique Colacio
Source: Inorganic Chemistry Frontiers (article, 2020-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tuning magnetic anisotropy by the π-bonding features of the axial ligands and the electronic effects of gold(<scp>i</scp>) atoms in 2D {Co(L)<sub>2</sub>[Au(CN)<sub>2</sub>]<sub>2</sub>}<sub>n</sub>metal–organic frameworks with field-induced single-ion magnet behaviour Au<sup>I</sup>atoms play an important role in determining the anisotropy of Co<sup>II</sup>nodes in 2D Au<sup>I</sup>–Co<sup>II</sup>field-induced SIMs. Anisotropy ; Magnetic anisotropy ; Chemistry ; Crystallography ; Magnetic field ; Physics ; Magnetization Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Akhtar Alam | Atikur Hassan | Ranajit Bera | Neeladri Das
Source: Materials Advances (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Silsesquioxane-based and triptycene-linked nanoporous polymers (STNPs) with a high surface area for CO<sub>2</sub> uptake and efficient dye removal applications Nanoporous STNPs obtained by crosslinking octavinylsilsesquioxane and triptycene have superior gas-storage and dye capture abilities than most silsesquioxanes derived adsorbents. Silsesquioxane ; Triptycene ; Nanoporous ; Polymer ; Materials science ; Chemical engineering ; Polymer chemistry ; Nanotechnology ; Composite material ; Engineering Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport
Authors: L. Díaz | Juan Alberto Ruiz‐Pacheco | Mohamed A. Elsawy | Juana Elizabeth Reyes-Martínez | Andrea Isabel Enríquez-Rodríguez
Source: International Journal of Nanomedicine (review, 2020-12-01)
Field: Materials Science — Biomaterials

Self-Assembling Peptides as an Emerging Platform for the Treatment of Metabolic Syndrome Metabolic syndrome comprises a cluster of comorbidities that represent a major risk of developing chronic diseases, such as type II diabetes, cardiovascular diseases, and stroke. Alarmingly, metabolic syndrome reaches epidemic proportions worldwide. Today, lifestyle changes and multiple drug-based therapies represent the gold standard to address metabolic syndrome. However, such approaches face two major limitations: complicated drug therapeutic regimes, which in most cases could lead to patient incompliance, and limited drug efficacy. This has encouraged scientists to search for novel routes to deal with metabolic syndrome and related diseases. Within such approaches, self-assembled peptide formulations have emerged as a promising alternative for treating metabolic syndrome. In particular, self-assembled peptide hydrogels, either as acellular or cell-load three-dimensional scaffoldings have reached significant relevance in the biomedical field to prevent and restore euglycemia, as well as for controlling cardiovascular diseases and obesity. This has been possible thanks to the physicochemical tunability of peptides, which are developed from a chemical toolbox of versatile amino acids enabling flexibility of designing a wide range of self-assembled/co-assembled nanostructures forming biocompatible viscoelastic hydrogels. Peptide hydrogels can be combined with several biological entities, such as extracellular matrix proteins, drugs or cells, forming functional biologics with therapeutic ability for treatment of metabolic syndrome-comorbidities. Additionally, self-assembly peptides combine safety, tolerability, and effectivity attributes; by this presenting a promising platform for the development of novel pharmaceuticals capable of addressing unmet therapeutic needs for diabetes, cardiovascular disorders and obesity. In this review, recent advances in developing self-assembly peptide nanostructures tailored for improving treatment of metabolic syndrome and related diseases will be discussed from basic research to preclinical research studies. Challenges facing the development of approved medicinal products based on self-assembling peptide nanomaterials will be discussed in light of regulatory requirement for clinical authorization. Metabolic syndrome ; Tolerability ; Drug ; Medicine ; Self-healing hydrogels ; Drug discovery ; Pharmacology ; Bioinformatics ; Nanotechnology ; Obesity ; Biology ; Chemistry ; Materials science ; Internal medicine ; Adverse effect Supramolecular Self-Assembly in Materials ; RNA Interference and Gene Delivery ; Lipid Membrane Structure and Behavior
Authors: Jie Deng | Zhu Peng | Zhe Xiao | Shuang Song | Hui Dai | Luming Li
Source: Applied Sciences (article, 2020-02-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Porous Doped Carbons from Anthracite for High-Performance Supercapacitors Carbon-based materials, as some of the most important electrode materials for supercapacitors (SC), have spurred enormous attentions. Now, it is highly desirable but remains an open challenge to design stable and high-capacity carbons for further enhancing supercapacitive function. Here, a facile chemical activation recipe is introduced to develop biomass-derived functional carbons using cheap and abundant natural resources, anthracite, as the heteroatom-rich carbon sources, and potassium hydroxide (KOH) as activator. These porous carbons have high BET surface areas of roughly 2814 m2 g−1, large pore volumes of up to 1.531 cm3 g−1, and a high porosity that combines micro- and small-sized mesopores. The optimal nanocarbon features two additional outstanding virtues: an appropriate N-doping level (2.77%) and a uniform pore size distribution in the narrow range of 1–4 nm. Synergy of the above unique structural traits and desirable chemical composition endows resultant samples with the much boosted supercapacitive property with remarkable specific capacitance at varied current densities (e.g., 325 F g−1 at 0.5 A/g), impressive energy/power density, and long cycling stability over 5000 cycles at 10 A g−1 (92% capacity retention). When constructing the symmetric supercapacitor utilizing a common neutral Na2SO4 electrolyte that can strongly circumvent the corrosion effect occurring in the strong acid/alkaline solutions, both an elevated operation voltage at 1.8 V and a fascinating energy density of 23.5 Wh kg−1 are attained. The current study paves the way to explore the stable, efficient, and high-voltage SC assembled by the anthracite-derived porous doped nanocarbons for a wide spectrum of applications like automobiles, vehicle devices, and so on. Supercapacitor ; Materials science ; Heteroatom ; Potassium hydroxide ; Mesoporous material ; Electrolyte ; Chemical engineering ; Capacitance ; Current density ; Porosity ; Nanotechnology ; Carbon fibers ; Energy storage ; Anthracite ; Specific surface area ; Electrode ; Chemistry ; Composite material ; Organic chemistry ; Catalysis ; Coal ; Power (physics) Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies