jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ryo Matsumoto | Zhufeng Hou | Shintaro Adachi | Masanori Nagao | Sayaka Yamamoto | Peng Song | Noriyuki Kataoka | Pedro Baptista de Castro | Kensei Terashima | Hiroyuki Takeya | Hiromi Tanaka | T. Yokoya | Tetsuo Irifune | Kiyoyuki Terakura | Yoshihiko Takano
Source: High Pressure Research (article, 2019-12-03)
Field: Materials Science — Materials Chemistry

Data-driven exploration for pressure-induced superconductors using diamond anvil cell with boron-doped diamond electrodes and undoped diamond insulating layer Data-driven exploration for pressure-induced superconductors was performed based on the high-throughput first-principles screening of electronic band structures. In the screening conditions, we focused on the characteristics including a narrow band gap, flat band feature, and possibility of metallization under high pressure. The 27 promising compounds were screened out from the database of Atomwork for the candidates of new pressure-induced superconductors. Among the candidates, we actually synthesized three compounds in a single crystal, and all candidates exhibited the pressure-induced superconductivity. For the in-situ electrical transport measurements, we developed a novel configuration of diamond anvil cell with boron-doped diamond electrodes and an undoped diamond insulating layer. The discovered new pressure-induced superconductors via the data-driven approach and the developed diamond anvil cell were summarized in this paper. Diamond ; Diamond anvil cell ; Superconductivity ; Materials science ; Doping ; Electrode ; Boron ; Material properties of diamond ; Layer (electronics) ; Optoelectronics ; Nanotechnology ; High pressure ; Condensed matter physics ; Engineering physics ; Composite material ; Chemistry ; Physical chemistry Electronic and Structural Properties of Oxides ; High-pressure geophysics and materials ; Iron-based superconductors research
Authors: Davoud Hejazi | Shuangjun Liu | Sarah Ostadabbas | Swastik Kar
Source: ACS Applied Nano Materials (article, 2019-06-26)
Field: Materials Science — Materials Chemistry

Transition Metal Dichalcogenide Thin Films for Precise Optical Wavelength Estimation Using Bayesian Inference Despite its ability to draw precise inferences from large and complex data sets, the use of data analytics in the field of condensed matter and materials sciences—where vast quantities of complex metrology data are regularly generated—has remained surprisingly limited. Specifically, such approaches could dramatically reduce the engineering complexities of devices that directly exploit the physical properties of materials. Here, we present a cyber-physical system for accurately estimating the wavelength of any monochromatic light in the range 325–1100 nm by applying Bayesian inference on the optical transmittance data from a few low-cost, easy-to-fabricate thin film “filters” of layered transition metal dichalcogenides (TMDs) such as MoS2 and WS2. Wavelengths of tested monochromatic light could be estimated with only 1% estimation error over 99% of the stated spectral range, with lowest error values reaching as low as a few ten parts per million (ppm) in a system with only 11 filters. By stepwise elimination of filters with the least contribution toward accuracy, a mean estimation accuracy of ∼99% could be obtained even in a two-filter system. Furthermore, we provide a statistical approach for selecting the best “filter” material for any intended spectral range based on the spectral variation of transmittance within the desired range of wavelengths. And finally, we demonstrate that calibrating the data-driven models for the filters from time to time overcomes the minor drifts in their transmittance values, which allows using the same filters indefinitely. This work not only enables the development of simple cyber-physical photodetectors with high accuracy color estimation but also provides a framework for developing similar cyber-physical systems with drastically reduced complexity. Transition metal ; Inference ; Materials science ; Bayesian inference ; Bayesian probability ; Wavelength ; Thin film ; Computer science ; Optoelectronics ; Optics ; Nanotechnology ; Artificial intelligence ; Physics ; Chemistry 2D Materials and Applications ; Chalcogenide Semiconductor Thin Films ; Perovskite Materials and Applications
Authors: Simon D. Wagner | Simon Lang | Tanja Popp | Annette Schmidt | Horst Thiermann | Dirk Steinritz | Kai Kehe
Source: Toxicology Letters (article, 2019-05-15)
Field: Chemistry — Organic Chemistry

Evaluation of selective and non-selective cyclooxygenase inhibitors on sulfur mustard-induced pro-inflammatory cytokine formation in normal human epidermal keratinocytes Tofacitinib ; Celecoxib ; Pharmacology ; Piroxicam ; Cyclooxygenase ; Sulfur mustard ; Cytokine ; Nimesulide ; In vivo ; Prostaglandin E2 ; Chemistry ; Diclofenac ; Ibuprofen ; Medicine ; Immunology ; Toxicity ; Biochemistry ; Enzyme ; Internal medicine ; Biology Synthesis and biological activity ; Inflammatory mediators and NSAID effects ; Chemical synthesis and pharmacological studies
Authors: Francesco Puosi | Antonio Tripodo | Dino Leporini
Source: International Journal of Molecular Sciences (article, 2019-11-14)
Field: Materials Science — Materials Chemistry

Fast Vibrational Modes and Slow Heterogeneous Dynamics in Polymers and Viscous Liquids Many systems, including polymers and molecular liquids, when adequately cooled and/or compressed, solidify into a disordered solid, i.e., a glass. The transition is not abrupt, featuring progressive decrease of the microscopic mobility and huge slowing down of the relaxation. A distinctive aspect of glass-forming materials is the microscopic dynamical heterogeneity (DH), i.e., the presence of regions with almost immobile particles coexisting with others where highly mobile ones are located. Following the first compelling evidence of a strong correlation between vibrational dynamics and ultraslow relaxation, we posed the question if the vibrational dynamics encodes predictive information on DH. Here, we review our results, drawn from molecular-dynamics numerical simulation of polymeric and molecular glass-formers, with a special focus on both the breakdown of the Stokes-Einstein relation between diffusion and viscosity, and the size of the regions with correlated displacements. Molecular dynamics ; Polymer ; Dynamics (music) ; Diffusion ; Dynamical heterogeneity ; Molecular vibration Material Dynamics and Properties ; Advanced Physical and Chemical Molecular Interactions ; Nonlinear Photonic Systems
Authors: Rosa Vitiello | Carmelina Rossano | Irene Russo Krauss | Gerardino D’Errico | Martino Di Serio
Source: Journal of Surfactants and Detergents (article, 2019-11-20)
Field: Chemistry — Organic Chemistry

Hydrophobically Modified Alkali Soluble Emulsion Polymers: Literature Review Abstract In recent years, interest in the class of water‐soluble polymers—hydrophobically modified alkali soluble emulsion (HASE)—has increased on a surprising scale. With respect to other associative polymers, they have several advantages in terms of cost and ease of handling and utilization. In addition, unlike the solvent‐based formulations, these water‐soluble systems do not contain volatile solvents and hence do not contribute to environmental problems. In solutions, HASE polymers form a transient network through molecular associations between the hydrophobic groups. Due to these hydrophobic interactions, they have been increasingly used as rheology modifiers for various applications, such as paints, cosmetics, and personal care and paper coating products. These associative polymers have an architectural richness that allows the fine tuning of several physicochemical properties, and their optimal use requires controlling polymer concentration, molecular weight, size of the hydrophobic groups, and characteristics of the polymeric backbone. We give an overview of several studies on HASE polymers reported in the literature, focusing on the molecular structure, the synthetic methodologies, and—more specifically—on the factors that affect the rheology of their aqueous mixtures. As a general rule for the optimal HASE design and formulative exploitation, we highlight that the hydrophobic hanging groups are responsible for the rheological changes in the liquid phase, while the steric hindrance of the polymeric backbone and of the hydrophobic groups causes the stiffness. Polymer ; Chemistry ; Emulsion ; Rheology ; Steric effects ; Polymer science ; Aqueous solution ; Solvent ; Organic chemistry ; Chemical engineering ; Polymer chemistry ; Hydrophobic effect ; Materials science ; Composite material Surfactants and Colloidal Systems ; Pickering emulsions and particle stabilization ; Advanced Polymer Synthesis and Characterization
Authors: Haojie Lai | Ruihui He | Xin Xu | Tingting Shi | Xi Wan | Hui Meng | Ke Chen | Yang Zhou | Qiulan Chen | Pengyi Liu | Jian Chen | Jianbin Xu | Weiguang Xie
Source: Nanoscale (article, 2019-11-15)
Field: Materials Science — Materials Chemistry

A self-driven approach for local ion intercalation in vdW crystals Intercalation has proven to be a powerful strategy for physical and chemical property modulation in two dimensional (2D) van der Waals (vdW) materials. Traditional gaseous and chemical intercalation methods offer the ability for mass production, and the electrochemical method provides reversible fine tuning for in situ material investigation. Spatial control, or even direct patterning, of ions is widely required for practical device fabrication and integration; yet it is not realized. Here we demonstrate a self-driven ion (Co2+, Sn4+, and Cu2+) intercalation approach with patterning ability on vdW α-MoO3. It is proved that the self-driven intercalation was enabled by the formation of a local galvanic cell and could be controlled by the metal electrode potential and the solution concentration. The universality of self-intercalation was confirmed in various types of 2D materials (MoS2, WS2, MoSe2, WSe2 and graphene). Furthermore, the feasibility of building heterostructures by multiple species (Sn & Co) intercalation in a single nanosheet was demonstrated for broadband photodetection. The enhancement of conductivity and photoresponse was found to be due to the synergistic effect of lattice distortion from Sn intercalation and the d orbital from the Co atom. This approach offers a feasible way for direct nano-fabrication in 2D vdW material and functional device integration. Intercalation (chemistry) ; Materials science ; Graphene ; van der Waals force ; Nanotechnology ; Heterojunction ; Nanosheet ; Chemical physics ; Ion ; Fabrication ; Electrode ; Optoelectronics ; Inorganic chemistry ; Chemistry ; Molecule ; Physical chemistry 2D Materials and Applications ; Perovskite Materials and Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Shenzhen Xu | Emily A. Carter
Source: Journal of the American Chemical Society (article, 2019-05-30)
Field: Materials Science — Materials Chemistry

Balancing Competing Reactions in Hydride Transfer Catalysis via Catalyst Surface Doping: The Ionization Energy Descriptor Hydride transfer (HT) is ubiquitous in catalytic reduction reactions. In heterogeneous electrocatalysis, the hydride donor could be a molecular catalytic intermediate adsorbed on an electrode surface. The stability and hydride-donating capability of such an intermediate may determine overall catalytic efficiency. Here, we report how to fine-tune a hydride donor's performance via doping an electrode surface. For semiconductor electrodes, we find that the ionization energy of the surface dopant can serve as a good descriptor for both the stability and hydride-donating capability of the catalytic intermediate adsorbed on the doped site. For the specific case of CO<sub>2</sub> reduction on p-GaP, where adsorbed 2-pyridinide (2-PyH<sup>-</sup>*) was predicted to be the most likely hydride-donating species, we predict that its catalytic performance should be particularly enhanced by substituting Ga with Ti on the electrode surface; Sc, Al, and V surface dopants also could be worthy of further investigation. Chemistry ; Catalysis ; Hydride ; Doping ; Ionization ; Energy transfer ; Photochemistry ; Chemical physics ; Organic chemistry ; Ion ; Hydrogen ; Optoelectronics Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Ammonia Synthesis and Nitrogen Reduction
Authors: Manmohan Singh Shishodia | Soniya Juneja
Source: Journal of Applied Physics (article, 2019-06-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Surface plasmon enhanced electric field versus Förster resonance energy transfer near core-shell nanoparticle The process of electric field enhancement and molecular energy transfer near core-shell nanoparticles is compared using multipole spectral expansion based closed form expressions. It is a general notion that localized surface plasmon modes of plasmonic structures greatly enhance the molecular energy transfer between a donor-acceptor pair and the electric field intensity. Most of such studies are conducted for donor-acceptor pairs placed far away so that the bare interaction energy is very small due to its r−6 character. Relative to this tiny bare interaction energy, surface plasmon induced interaction energy may be very large, for example, in the core-shell nanoparticle, which is a hybrid plasmonic structure of a sphere and a cavity. However, when molecules are positioned very close to each other and, therefore, the Coulumbic interaction between them is very strong, the enhancement factor is found to remain quite low. Moreover, the integrated analysis and comparison of electric field enhancement and molecular energy transfer near core-shell nanoparticles has not been done. Since core-shell nanoparticles exhibit rich plasmonic features in their optical spectra, they can be used for spectral fine tuning and have found applications in cancer diagnostics. Importantly, both processes, namely, electric field enhancement and molecular energy transfer, are treated using closed form expressions derived using multipole spectral expansion. Higher order plasmonic modes are shown to play a crucial role. The present work can be directly used as a formula, e.g., for designing surface plasmon based biosensors and estimating energy exchange between proteins and excitonic interactions in quantum dots. Plasmon ; Multipole expansion ; Electric field ; Nanoparticle ; Surface plasmon resonance ; Surface plasmon ; Localized surface plasmon ; Molecular physics ; Materials science ; Plasmonic nanoparticles ; Acceptor ; Chemical physics ; Optoelectronics ; Chemistry ; Nanotechnology ; Condensed matter physics ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Quantum Dots Synthesis And Properties
Authors: Philipp Keckeis | Eliška Drabinová | Cristina Ruiz‐Agudo | Jonathan Avaro | Lisa Glatt | Miloš Sedlák | Helmut Cölfen
Source: Advanced Functional Materials (article, 2019-02-08)
Field: Chemistry — Organic Chemistry

Multifunctional Block Copolymers for Simultaneous Solubilization of Poorly Water‐Soluble Cholesterol and Hydroxyapatite Crystals Abstract The solubilization of targeted compounds represents key criteria in the sophisticated field of medical chemistry but also in technical applications like scale removal. Especially, the simultaneous dissolution of two chemically different compounds remains challenging. Herein, macromolecular solubilizers are introduced for the simultaneous dissolution and encapsulation of poorly water‐soluble cholesterol and hydroxyapatite. The peptide‐based, amphiphilic block copolymers possess physicochemically disparate segments combined in one polymer chain as binding sites for hydrophobic as well as ionic materials. Small polymer libraries are synthesized and screened for structure–property relationships. Complementary analytical techniques suggest polymeric self‐assembly into spherical adaptive nanoparticles with the fundamental ability to passively absorb significant amounts of hydrophobic cholesterol up to 33 wt%. Furthermore, the additional incorporation of acidic domains enables the simultaneous dissolution of hydrophobic compounds and mineral phases such as hydroxyapatite. Ultimately, those nontoxic block copolymers can be used to solubilize and absorb other lipophilic and ionic compounds such as Sudan III dye and calcium ions. Such multifunctional nanomaterials have a wide range of direct application for simultaneous dissolution or delivery of hydrophobic molecules and cations resp. minerals for instance in the field of atherosclerosis. Dissolution ; Amphiphile ; Polymer ; Copolymer ; Ionic bonding ; Macromolecule ; Materials science ; Nanomaterials ; Solubilization ; Chemical engineering ; Nanoparticle ; Self-assembly ; Solubility ; Nanotechnology ; Organic chemistry ; Chemistry ; Ion Advanced Polymer Synthesis and Characterization ; Block Copolymer Self-Assembly ; Supramolecular Self-Assembly in Materials
Authors: László Almásy | Ana-Maria Putz | Qiang Tian | Г. П. Копица | Т. В. Хамова | Réka Barabás | M. O. Rigo | Attila Bóta | András Wacha | Marius Mirica | Bogdan-Ovidiu Țăranu | Cecilia Savii
Source: Journal of the Serbian Chemical Society (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Hybrid mesoporous silica with controlled drug release The mesoporous silica particles were prepared by the sol?gel method in one-step synthesis, in acidic conditions, from tetraethoxysilane (TEOS) and methyltriethoxysilane (MTES), varying the mole ratio of the silica precursors. Nitric acid was used as catalyst at room temperature and hexadecyltrimethyl ammonium bromide (CTAB) as structure directing agent. Optical properties, porosity and microstructure of the materials in function of the MTES/TEOS ratio were evaluated using infrared spectroscopy, nitrogen adsorption and small angle X-ray scattering. All materials showed the ordered pore structure and the high specific surfaces, making them suitable as the drug delivery systems. Drug loading and release tests using ketoprofen were performed to assess their performance for drug delivery applications. The amount of the methylated precursor used in the synthesis had little effect on the drug loading capacity, but had a strong influence on the initial rate of the drug release. Mesoporous material ; Mesoporous silica ; Ammonium bromide ; Chemical engineering ; Materials science ; Nitric acid ; Porosity ; Microstructure ; Drug delivery ; Adsorption ; Ketoprofen ; Fourier transform infrared spectroscopy ; Catalysis ; Nuclear chemistry ; Chemistry ; Organic chemistry ; Chromatography ; Nanotechnology ; Composite material ; Pulmonary surfactant Mesoporous Materials and Catalysis ; Layered Double Hydroxides Synthesis and Applications ; Catalytic Processes in Materials Science
Authors: Johann Glück | Thomas M. Klapötke | Teresa Küblböck
Source: European Journal of Inorganic Chemistry (article, 2019-11-25)
Field: Materials Science — Materials Chemistry

Fine‐Tuning: Advances in Chlorine‐Free Blue‐Light‐Generating Pyrotechnics One of the most challenging tasks in the field of light‐producing pyrotechnics is the generation of saturated blue light with high spectral purity. Only copper salts in combination with chlorine seem to be high‐performing blue light emitters. However, in modern pyrotechnics the application of chlorine should be avoided. Different strategies are presented to further fine‐tune literature‐known chlorine‐free blue‐light‐emitting pyrotechnical compositions. The copper iodate as well as the copper bromate systems have been studied by using small amounts of nitrogen‐rich compounds like 1,2,4‐triazole, 5‐amino‐1 H ‐tetrazole or 3‐nitro‐1 H ‐1,2,4‐triazole. To overcome sensitivity issues, a two‐component epoxy binder system was introduced. The application of both copper(I) iodide and copper(I) bromide in the same pyrotechnical formulation were considered as blue‐light‐emitting species. Further, a quite new approach by using copper(I) nitrogen‐rich coordination compounds was investigated to give a blue flame color. All relevant formulations were characterized with respect to their dominant wavelength and spectral purity as well as impact and friction sensitivity. Pyrotechnics ; Chemistry ; Copper ; Iodide ; Bromate ; Bromide ; Iodate ; Chlorine ; Photochemistry ; Inorganic chemistry ; Organic chemistry ; Explosive material Silicone and Siloxane Chemistry ; Energetic Materials and Combustion ; Synthesis and properties of polymers
Authors: Dekui Bai | Xiaofang Wang | Dongxia Huo | Quanhong Ying | Ni Wang | Baixue Xia
Source: Journal of Chemistry (article, 2019-01-02)
Field: Materials Science — Materials Chemistry

Coprecipitation Preparation of Cu/Zn/Al-Hydrotalcite-Like Compound for Copper Removal from Electroplating Wastewater Cu/Zn/Al-hydrotalcite-like compound (Cu/Zn/Al - HTlc) was prepared by the coprecipitation method with Zn II , Al III cations solution, and electroplating wastewater containing Cu II cation. The preparation conditions of Cu/Zn/Al-HTlc were optimized. The metal ion pollutants removal effect and iodide maximum adsorption capacity of Cu/Zn/Al-HTlc were also studied. The physicochemical properties of the Cu/Zn/Al-HTlc were analyzed by X-ray diffraction, FTIR, SEM, N 2 adsorption-desorption isotherms, and TG-DTG. The results showed that Cu/Zn/Al-HTlc should be prepared with the Zn II -Al III molar ratio of 1.5 : 1, pH = 11, and aged at room temperature for 0.5 d. Structural analysis showed that the Cu/Zn/Al-HTlc was a layered compound. Cu II and other metal ion pollutants can also be successfully removed from electroplating wastewater in the preparation process of Cu/Zn/Al-HTlc and reached Chinese National Emission Standard (GB 21900-2008). The optimal adsorption condition of calcinated Cu/Zn/Al-HTlc for iodide was as follows: the solid-liquid ratio was 1 : 250, the pH value was 8, and the adsorption process was carried out at 25°C for 30 min. The saturated adsorption capacity reached 1000 mg·g −1 at the optimal adsorption condition. The main reason for this high-saturated adsorption capacity of Cu/Zn/Al-HTlc was that iodide penetrated into the layered structure of Cu/Zn/Al-HTlc by physical adsorption and Cu II undergoes a specific redox reaction, producing CuI. Hence, coprecipitation synthetic technology and prepared Cu/Zn/Al-HTlc could be potentially used for electroplating wastewater treatment. Chemistry ; Hydrotalcite ; Adsorption ; Coprecipitation ; Copper ; Zinc ; Iodide ; Desorption ; Inorganic chemistry ; Metal ; Nuclear chemistry ; Metal ions in aqueous solution ; Electroplating ; Catalysis ; Layer (electronics) ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Magnesium Oxide Properties and Applications