jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lukman Hakim | Irsandi Dwi Oka Kurniawan | Ellya Indahyanti | Irwansyah Putra Pradana
Source: ICS Physical Chemistry (article, 2021-02-06)
Field: Materials Science — Surfaces, Coatings and Films

Molecular Dynamics Simulation of Wetting Behavior: Contact Angle Dependency on Water Potential Models The underlying principle of surface wettability has obtained great attentions for the development of novel functional surfaces. Molecular dynamics simulations has been widely utilized to obtain molecular-level details of surface wettability that is commonly quantified in term of contact angle of a liquid droplet on the surface. In this work, the sensitivity of contact angle calculation at various degrees of surface hydrophilicity to the adopted potential models of water: SPC/E, TIP4P, and TIP5P, is investigated. The simulation cell consists of a water droplet on a structureless surface whose hydrophilicity is modified by introducing a scaling factor to the water-surface interaction parameter. The simulation shows that the differences in contact angle described by the potential models are systematic and become more visible with the increase of the surface hydrophilicity. An alternative method to compute a contact angle based on the height of center-of-mass of the droplet is also evaluated, and the resulting contact angles are generally larger than those determined from the liquid-gas interfacial line. Contact angle ; Wetting ; Molecular dynamics ; Materials science ; Scaling ; Surface (topology) ; Work (physics) ; Water model ; Wetting transition ; Chemical physics ; Thermodynamics ; Composite material ; Chemistry ; Physics ; Geometry ; Computational chemistry ; Mathematics Surface Modification and Superhydrophobicity ; nanoparticles nucleation surface interactions ; Fluid Dynamics and Heat Transfer
Authors: Ekaterina A. Dolgopolova | Dongfang Li | Steven Hartman | John Watt | Carlos Rı́os | Juejun Hu | Ravi Kukkadapu | Joanna L. Casson | Riya Bose | Anton V. Malko | Anastasia V. Blake | Sergei A. Ivanov | Oleksiy Roslyak | Andrei Piryatinski | Han Htoon | Hou‐Tong Chen | Ghanshyam Pilania | Jennifer A. Hollingsworth
Source: Nanoscale Horizons (article, 2021-12-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Strong Purcell enhancement at telecom wavelengths afforded by spinel Fe<sub>3</sub>O<sub>4</sub> nanocrystals with size-tunable plasmonic properties Developments in the field of nanoplasmonics have the potential to advance applications from information processing and telecommunications to light-based sensing. Traditionally, nanoscale noble metals such as gold and silver have been used to achieve the targeted enhancements in light-matter interactions that result from the presence of localized surface plasmons (LSPs). However, interest has recently shifted to intrinsically doped semiconductor nanocrystals (NCs) for their ability to display LSP resonances (LSPRs) over a much broader spectral range, including the infrared (IR). Among semiconducting plasmonic NCs, spinel metal oxides (sp-MOs) are an emerging class of materials with distinct advantages in accessing the telecommunications bands in the IR and affording useful environmental stability. Here, we report the plasmonic properties of Fe<sub>3</sub>O<sub>4</sub> sp-MO NCs, known previously only for their magnetic functionality, and demonstrate their ability to modify the light-emission properties of telecom-emitting quantum dots (QDs). We establish the synthetic conditions for tuning sp-MO NC size, composition and doping characteristics, resulting in unprecedented tunability of electronic behavior and plasmonic response over 450 nm. In particular, with diameter-dependent variations in free-electron concentration across the Fe<sub>3</sub>O<sub>4</sub> NC series, we introduce a strong NC size dependency onto the optical response. In addition, our observation of plasmonics-enhanced decay rates from telecom-emitting QDs reveals Purcell enhancement factors for simple plasmonic-spacer-emitter sandwich structures up to 51-fold, which are comparable to values achieved previously only for emitters in the visible range coupled with conventional noble metal NCs. Plasmon ; Materials science ; Nanocrystal ; Optoelectronics ; Spinel ; Nanotechnology ; Purcell effect ; Doping ; Infrared ; Quantum dot ; Nanoparticle ; Semiconductor ; Optics ; Spontaneous emission ; Physics ; Laser Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Nanocluster Synthesis and Applications
Authors: Bin Lu | Xiaotian Qi | Wen‐Jing Xiao | Jia‐Rong Chen
Source: ChemRxiv (preprint, 2021-11-15)
Field: Chemistry — Organic Chemistry

Switchable radical carbonylation by polarity-regulation Carbonylation reactions involving CO as readily available C1 synthons have become one of the most important tools for construction of carbonyl compounds from feedstock chemicals in modern chemical synthesis. Whereas numerous catalytic methods for carbonylation reactions proceeding via ionic or radical pathways have been reported, an inherent limitation to these methods is the need to control switchable single and double carbonylative formation of value-added products from the same and simple starting materials. Here we describe a new strategy that exploits simple visible-light-driven photoredox catalysis to regulate the polarity of coupling partners to drive switchable radical carbonylation reactions. Controlled trap of various alkyl radicals by single or double CO thereby proceed smoothly with excellent selectivity in the presence of various amine nucleophiles at room temperature, generating valuable amides and α-ketoamides in a versatile and controlled fashion. Combined experimental and DFT computational studies suggest that trap of the initially formed acyl radical by the second molecule of CO to form α-ketoacyl radical is a facile but reversible process; and photoredox-catalyzed SET oxidation of natural nucleophilic amines into relatively electrophilic nitrogen radical cations is responsible for switchable coupling with such two radical intermediates. Carbonylation ; Chemistry ; Nucleophile ; Electrophile ; Radical ; Catalysis ; Synthon ; Photoredox catalysis ; Combinatorial chemistry ; Photochemistry ; Amine gas treating ; Organic chemistry ; Photocatalysis ; Carbon monoxide Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods
Authors: Maximilian Felix Toni Meier | Franck Thétiot | Narsimhulu Pittala | Ingo Lieberwirth | Cleiton Kunzler | Smaı̈l Triki | Ulrich Jonas
Source: Polymer Chemistry (article, 2021-01-01)
Field: Chemistry — Inorganic Chemistry

Thermoresponsive polymers as macromolecular coordination ligands: complexation-dependence of thermally induced aggregation in aqueous solution Novel dual-responsive macromolecular ligands for metal coordination were developed, for which the aggregation state is affected by the two stimuli of temperature and Fe 2+ ions. Macromolecule ; Aqueous solution ; Polymer ; Chemistry ; Metal ions in aqueous solution ; Dual (grammatical number) ; Metal ; Ion ; Polymer chemistry ; Organic chemistry ; Biochemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced Polymer Synthesis and Characterization ; Supramolecular Chemistry and Complexes
Authors: Ines E. Collings
Source: Acta Crystallographica Section B Structural Science Crystal Engineering and Materials (article, 2021-05-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Impact of synchrotron X-ray radiation damage on a molecular ferroelectric crystal The small-molecule crystallographic community has recently begun to assess the radiation damage impact of high intensity beams on samples. Bogdanov et al. [Acta Cryst. (2021), B77, 365–370] investigate the radiation damage impact on molecular ferroelectric crystal glycinium phosphite. Radiation damage ; Synchrotron radiation ; Ferroelectricity ; X-ray ; Crystal (programming language) ; Crystallography ; Radiation ; Materials science ; Optics ; Physics ; Chemistry ; Optoelectronics ; Computer science Crystal Structures and Properties ; Solid-state spectroscopy and crystallography ; Glass properties and applications
Authors: M. Yazback | Jie-Xiang Yu | Shuanglong Liu | Long Zhang | N. S. Sullivan | Hai‐Ping Cheng
Source: Physical review. B./Physical review. B (article, 2021-02-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

First-principles study of an <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>S</mml:mi><mml:mo>=</mml:mo><mml:mn>1</mml:mn></mml:mrow></mml:math> quasi one-dimensional quantum molecular magnetic material We use density functional theory to study the structural, magnetic, and electronic structures of the organometallic quantum magnet ${\mathrm{NiCl}}_{2}\text{\ensuremath{-}}4\mathrm{SC}{({\mathrm{NH}}_{2})}_{2}$ (DTN). Recent work has demonstrated the quasi one-dimensional nature of the molecular crystal and studied its quantum phase transitions at low temperatures. The system includes a magnetoelectric (ME) coupling and, when doped with Br, the presence of an exotic Bose-glass state. Using the generalized gradient approximation with inclusion of a van der Waals term to account for weak intermolecular forces and by introducing a Hubbard $U$ term to the total energy, we systematically show that our calculations reproduce the magnetic anisotropy, the intermolecular exchange coupling strength, and the magnetoelectric effect in DTN, which have been observed in previous experiments. Further analysis of the electronic structure gives insight into the underlying magnetic interactions, including what mechanisms may be causing the ME effect. Using this computationally efficient model, we predict what effect applying an electric field might have on the magnetic properties of this quantum magnet. van der Waals force ; Density functional theory ; Condensed matter physics ; Intermolecular force ; Coupling (piping) ; Ising model ; Frustration ; Anisotropy ; Physics ; Materials science ; Machine learning ; Quantum mechanics ; Computer science ; Molecule Magnetism in coordination complexes ; Organic and Molecular Conductors Research ; Advanced Condensed Matter Physics
Authors: Hamidreza Esmaeili Taheri | Michael U. Ocheje | P. Blake J. St. Onge | Simon Rondeau‐Gagné | Mitra Mirhassani
Source: Frontiers in Electronics (article, 2021-09-03)
Field: Materials Science — Polymers and Plastics

Computational Design of an Integrated CMOS Readout Circuit for Sensing With Organic Field-Effect Transistors Organic field-effect transistors (OFETs) are at the forefront of next generation electronics. This class of devices is particularly promising due to the possibility of fabrication on mechanically compliant and conformable substrates, and potential manufacturing at large scale through solution deposition techniques. However, their integration in circuits, especially using stretchable materials, is still challenging. In this work, the design and implementation of a novel structure for an integrated CMOS readout circuitry is presented and its fundamentals of operation are provided. Critical for sensing applications, the readout circuitry described is highly linear. Moreover, as several sources of mismatch and error are present in CMOS and OFET devices, a calibration technique is used to cancel out all the mismatches, thus delivering a reliable output. The readout circuit is verified in TSMC 0.18 μm CMOS technology. The maximum total power consumption in the proposed readout circuit is less than 571 μW, while fully loaded calibration circuit consumes a power less than 153 μW, making it suitable for sensors applications. Based on previously reported high mobility and stretchable semiconducting polymers, this new design and readout circuitry is an important step toward a broader utilization of OFETs and the design of stretchable sensors. Conformable matrix ; CMOS ; Transistor ; Electronic circuit ; Electronics ; Integrated circuit ; Materials science ; Circuit design ; Electrical engineering ; Calibration ; Computer science ; Electronic engineering ; Optoelectronics ; Engineering ; Voltage ; Physics Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Analytical Chemistry and Sensors
Authors: Shaozhi Li | R. S. Fishman
Source: Physical review. B./Physical review. B (article, 2021-08-17)
Field: Materials Science — Materials Chemistry

Phase transitions of the ferroelectric <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:msub><mml:mi>ND</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:mo>)</mml:mo></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>FeCl</mml:mi><mml:mn>5</mml:mn></mml:msub><mml:mo>·</mml:mo><mml:msub><mml:mi mathvariant="normal">D</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="normal">O</mml:mi></mml:mrow></mml:math> under magnetic field Due to the strong coupling between magnetism and ferroelectricity, ${({\mathrm{ND}}_{4})}_{2}{\mathrm{FeCl}}_{5}\ifmmode\cdot\else\textperiodcentered\fi{}{\mathrm{D}}_{2}\mathrm{O}$ exhibits several intriguing magnetic and electric phases. In this Letter, we include higher-order onsite anisotropic spin interactions to explain the ferroelectric phase transitions of ${({\mathrm{ND}}_{4})}_{2}{\mathrm{FeCl}}_{5}\ifmmode\cdot\else\textperiodcentered\fi{}{\mathrm{D}}_{2}\mathrm{O}$ in a magnetic field and to produce the large weights of high-order harmonic components in the cycloid structure that are observed from neutron diffraction experiments. Moreover, we predict a new ferroelectric phase sandwiched between the FE II and FE III phases in a magnetic field. By emphasizing the importance of the higher-order spin anisotropic interactions, our work provides a framework to understand multiferroic materials with rich phase diagrams. Ferroelectricity ; Algorithm ; Mathematics ; Physics Solid-state spectroscopy and crystallography ; Crystal Structures and Properties ; Multiferroics and related materials
Authors: Bowen Ding | Gunwoo Kim | Young-Seok Kim | Flurin Eisner | Edgar Gutiérrez‐Fernández | Jaime Martín | Myung‐Han Yoon | Martin Heeney
Source: Angewandte Chemie (article, 2021-07-08)
Field: Materials Science — Polymers and Plastics

Influence of Backbone Curvature on the Organic Electrochemical Transistor Performance of Glycolated Donor–Acceptor Conjugated Polymers Abstract Two new glycolated semiconducting polymers PgBT(F)2gT and PgBT(F)2gTT of differing backbone curvatures were designed and synthesised for application as p‐type accumulation mode organic electrochemical transistor (OECT) materials. Both polymers demonstrated stable and reversible oxidation, accessible within the aqueous electrochemical window, to generate polaronic charge carriers. OECTs fabricated from PgBT(F)2gT featuring a curved backbone geometry attained a higher volumetric capacitance of 170 F cm −3 . However, PgBT(F)2gTT with a linear backbone displayed overall superior OECT performance with a normalised peak transconductance of 3.00×10 4 mS cm −1 , owing to its enhanced order, expediting the charge mobility to 0.931 cm 2 V −1 s −1 . Electrochemistry ; Transistor ; Acceptor ; Polymer ; Conjugated system ; Materials science ; Chemistry ; Transconductance ; Nanotechnology ; Chemical engineering ; Electrode ; Organic chemistry ; Physical chemistry Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Perovskite Materials and Applications
Authors: Nicolas Debons | Kenta MATSUMOTO | Noriyuki Hirota | Thibaud Coradin | Toshiyuki Ikoma | Carole Aimé
Source: Preprints.org (preprint, 2021-04-15)
Field: Materials Science — Biomaterials

Magnetic Field Alignment, a Perspective in the Engineering of Collagen-Silica Composite Biomaterials Major progress in the field of regenerative medicine are expected from the design of artificial scaffolds that mimic both the structural and functional properties of the ECM. The bionanocomposites approach is particularly well fitted to meet this challenge as it can combine ECM-based matrices and colloidal carriers of biological cues that regulate cell behavior. Here we have prepared bionanocomposites under high magnetic field from Tilapia fish scale collagen and multifunctional silica nanoparticles (SiNPs). We show that scaffolding cues (collagen), multiple display of signaling peptides (SiNPs) and control over the global structuration (magnetic field) can be combined into a unique bionanocomposite for the engineering of biomaterials with improved cell performances. Tissue engineering ; Scaffold ; Materials science ; Regenerative medicine ; Nanotechnology ; Composite number ; Biomedical engineering ; Cell ; Chemistry ; Engineering ; Composite material Collagen: Extraction and Characterization ; Cephalopods and Marine Biology
Authors: E. M. M. Ibrahim | A. Z. Mahmoud | Lamiaa Galal Amin | Y. El Sayed | E. R. Shaaban
Source: Journal of Ovonic Research (article, 2021-11-01)
Field: Materials Science — Materials Chemistry

Investigation of the opto-magnetic properties of Co doped ZnO nanoparticles and thin films for spintronics Zn1-xCoxO (0≤x≤0.10) nanocrystalline compounds with different compositions were prepared by ball milling, and thin films of these compounds were prepared by electron evaporation method. XRD patterns are used to study the structural properties of these films. All films showed a hexagonal wurtzite structure. Using XRD patterns, calculate crystallite. The optical constants n and k of the Zn1-xCoxO nanocrystalline film are calculated in the range of 300-2500 nm based on K-K method. As Co is more doped, the refractive index also shows an increase. According to the Tauc relationship, the optical energy gap of the Zn1-xCoxO film is calculated, which proves to be a direct transition. Nanocrystalline material ; Wurtzite crystal structure ; Materials science ; Crystallite ; Thin film ; Band gap ; Spintronics ; Doping ; Nanoparticle ; Lattice constant ; Analytical Chemistry (journal) ; Nanotechnology ; Condensed matter physics ; Ferromagnetism ; Optoelectronics ; Optics ; Metallurgy ; Chemistry ; Zinc ZnO doping and properties
Authors: Detlef‐M. Smilgies | Ruipeng Li
Source: ChemRxiv (preprint, 2021-09-03)
Field: Chemistry — Organic Chemistry

indexGIXS – software for visualizing and interactive indexing of grazing-incidence scattering data Grazing incidence small- and wide-angle scattering (GISAXS, GIWAXS) are widely applied for the study of organic thin films, be it for the characterization of nanostructured morphologies in block copolymers, nanocomposites, or nanoparticle assemblies, or the packing and orientation of small aromatic molecules and conjugated polymers. Organic thin films typically are uniaxial powders, with specific crystallographic planes oriented parallel to the substrate surface. The associated fiber texture scattering patterns are complicated by refraction corrections and multiple scattering. We present an interactive graphics tool to index such patterns. Grazing-incidence small-angle scattering ; Scattering ; Materials science ; Thin film ; Nanoporous ; Optics ; Substrate (aquarium) ; Light scattering ; Refraction ; Texture (cosmology) ; Biological small-angle scattering ; Nanotechnology ; Small-angle neutron scattering ; Computer science ; Neutron scattering ; Physics ; Image (mathematics) Advanced Polymer Synthesis and Characterization ; Machine Learning in Materials Science
Authors: Michael Teders | Nicholas R. Murray | Wilhelm T. S. Huck
Source: ChemSystemsChem (article, 2021-06-24)
Field: Materials Science — Materials Chemistry

Reversible Photoswitchable Inhibitors Enable Wavelength‐Selective Regulation of Out‐of‐Equilibrium Bi‐enzymatic Systems Abstract The construction of synthetic enzymatic reaction networks can provide new insights into the design principles of living systems. However, the programmable connection of enzymes into a wide range of network topologies has been challenging due to the lack of a general strategy enabling a reversible activity regulation of individual network enzymes. Here, we exploit a general and modular strategy based on the external regulation of enzymes using light and photoswitchable inhibitors (PIs) that enables the bottom‐up construction and control of enzymatic systems studied under out‐of‐equilibrium conditions. Upon synthesis and incorporation of potent photoswitchable trypsin inhibitors (Tr‐PIs), the output of several functional enzymatic systems could be photoregulated using 390/460 nm light as a trigger signal. In addition, the wavelength‐selective control over the activity of two enzymes within a functional bi‐enzymatic system was achieved using a suitable combination of two PIs. Enzyme ; Modular design ; Chemistry ; Computer science ; Biochemistry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Supramolecular Self-Assembly in Materials
Authors: Navnita Kumar | Sanjay K. Mandal
Source: Materials Advances (article, 2021-01-01)
Field: Chemistry — Spectroscopy

<scp>l</scp>-Tyrosine derived fluorescent molecular probes as solvent mediated flip-flop halide (iodide/fluoride) sensors and reversible chromogenic pH indicators We report the use of <sc>l</sc>-tyrosine derived probes (H<sub>2</sub>Tyr-4-nitro/H<sub>2</sub>Tyr-3-nitro) for solvent mediated differential flip-flop sensing of fluoride and iodide and as reversible optical pH indicators. Chromogenic ; Iodide ; Halide ; Fluorescence ; Chemistry ; Flip-flop ; Fluoride ; Solvent ; Tyrosine ; Inorganic chemistry ; Photochemistry ; Chromatography ; Organic chemistry ; Materials science ; Biochemistry ; Optics ; Optoelectronics Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Analytical Chemistry and Sensors
Authors: Kenta Hagiwara | M. Ishikado | Masafumi Horio | K. Koshiishi | S. Nakata | S. Ideta | Kiyohisa Tanaka | Koji Horiba | Kanta Ono | Hiroshi Kumigashira | T. Yoshida | Shigeyuki Ishida | Hiroshi Eisaki | Shin‐ichi Shamoto | A. Fujimori
Source: Physical Review Research (article, 2021-12-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Superconducting gap and pseudogap in the surface states of the iron-based superconductor <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>PrFeAsO</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>y</mml:mi></mml:mrow></mml:msub></mml:math> studied by angle-resolved photoemission spectroscopy In order to study the possible superconductivity at the polar surfaces of 1111-type iron-based superconductors, which is doped with a large amount of holes in spite of the electron doping in bulk materials, we have performed angle-resolved photoemission spectroscopy (ARPES) studies on superconducting ${\mathrm{PrFeAsO}}_{1\ensuremath{-}y}$ crystals. We have indeed observed the opening of a superconducting gap on surface-derived hole pockets as well as on a bulk-derived hole pocket. The superconducting gap is found to open on the surface-derived hole pockets below the bulk ${T}_{\text{c}}$, which suggests that the surface superconductivity is possibly induced by proximity effect from the bulk. We have also observed the opening of a large pseudogap on the surface-derived hole pockets, which is similar to the pseudogap in 122-type bulk superconductors doped with a smaller amount of holes. This suggests that the opening of a large pseudogap is a characteristic property of hole-doped iron-based superconductors. Pseudogap ; Superconductivity ; Condensed matter physics ; Angle-resolved photoemission spectroscopy ; Doping ; Photoemission spectroscopy ; Physics ; Materials science ; Electronic structure ; Cuprate ; X-ray photoelectron spectroscopy ; Nuclear magnetic resonance Iron-based superconductors research ; Corporate Taxation and Avoidance ; Intellectual Capital and Performance Analysis