jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Carlos A. Marquez Ibarra | Gesuri Morales-Luna | Nicolas Large | Nancy Ornelas‐Soto | Kathryn M. Mayer
Source:  (article, 2022-09-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A new approach for the optical sensing of contaminants of emerging concern based upon core-shell nanoparticles Magneto-plasmonic nanostructures are multi-functional materials that promise novel applications for the development of surface plasmon resonance (SPR) sensors. This type of structure combines features of ferromagnetic and noble metals, giving magnetic nanoparticles with outstanding optical properties due to the plasmonic response of noble metals. This study is focused on the development of an optical technique based on a total internal reflection configuration with the use of colloidal core-shell nanoparticles for the sensing of organic pollutants in freshwater. Specifically, nanoparticles with a magnetite core and gold shell (Fe<sub>3</sub>O<sub>4</sub>@Au) are used. These nanostructures allow a spectral tunability of their optical response depending on the geometric features of the nanoparticles such as size or shape. As a result, the localized surface plasmon resonance (LSPR) of these nanoparticles can be fine-tuned over a wide spectral domain. For this purpose, finite-difference time-domain (FDTD) simulations were implemented to guide the nanoparticle synthesis and to be able to compare theoretical and experimental results. The magnetic properties allow the facile collection of the nanoparticles from solution as well as the immobilization and concentration of the nanoparticles in presence of a permanent magnet. Simultaneously, the gold shell of these nanoparticles is optically active, which will enable analyte detection via fluctuations of the reflectance curve which occur when molecules bind to the gold surface. Nanoparticle ; Materials science ; Surface plasmon resonance ; Plasmon ; Nanotechnology ; Colloidal gold ; Finite-difference time-domain method ; Nanostructure ; Surface plasmon ; Magnetic nanoparticles ; Plasmonic nanoparticles ; Optoelectronics ; Optics ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Nanoparticle-Based Drug Delivery
Authors: Catarina Ribeiro | Gonçalo Valente | Miguel Espinosa | Rafaela A. L. Silva | Dulce Belo | Sara Gil‐Guerrero | Nicolás Arisnabarreta | Kunal S. Mali | Steven De Feyter | Manuel Melle‐Franco | Manuel Souto
Source: ChemRxiv (preprint, 2022-12-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Direct C-H arylation of dithiophene-tetrathiafulvalene: tuneable electronic structure and 2D self-assembled molecular networks at the solid/liquid interface Tetrathiafulvalene is among the most well-known building block in molecular electronics due to its outstanding electron-donating and redox properties. Among its derivatives, dithiophene-tetrathiafulvalene (DT-TTF) received a lot of interest for organic electronics due to its high charge mobility. Herein we report the direct C-H arylation of DT-TTF (1) to synthesise mono- (2, 3) and tetraarylated (4, 5) derivatives bearing different functional groups. The incorporation of electron-donor or electron-withdrawing groups into the DT-TTF core allows the fine-tuning of its electronic structure as demonstrated by cyclic voltammetry, UV-vis spectroscopy and DFT calculations. The self-assembly of DT-TTF-tetrabenzoic acid (5) derivative was studied using scanning tunneling microscopy which revealed the formation of ordered, densely packed 2D hydrogen-bonded networks at the graphite/liquid interface. Importantly, molecule 5 can reach a planar geometry on the graphite surface due to van der Waals interactions with the surface and H-bonding with neighbouring molecules. This work demonstrates a simple method for synthesising arylated DT-TTF derivatives with tuneable molecular orbital energy levels and the formation of 2D networks on the surface, allowing the construction of extended electroactive frameworks based on DT-TTF building blocks. Tetrathiafulvalene ; Cyclic voltammetry ; Materials science ; van der Waals force ; Molecule ; Molecular electronics ; Scanning tunneling microscope ; Crystallography ; Nanotechnology ; Chemistry ; Electrochemistry ; Physical chemistry ; Organic chemistry ; Electrode Organic and Molecular Conductors Research ; Molecular Junctions and Nanostructures ; Electronic and Structural Properties of Oxides
Authors: Filip Budny | Marta Jarczewska | Piotr Aureliusz Walter | Sandra Lepak-Kuc | Dominik Baraniecki | Andrzej Pepłowski | Małgorzata Jakubowska
Source:  (article, 2022-08-22)
Field: Chemistry — Electrochemistry

Influence of the Printing Pastes’ Rheology on Screen-Printed Electrochemical Sensors’ Performance This study concerns printed, disposable voltammetric electrodes for bioanalytical applications. Sensing electrodes' electrochemically active surface area was found to relate to the screen-printing pastes' rheology and manufacturing parameters. The sensors' response was examined for constant carbon content in the electrode material and varying additions of surfactants and solvents, as well as the forces affecting the printing process. The printing pastes employed graphene nanoplatelets with the addition of carbon black as the functional phase and various polymers (PMMA, TPU, and others) as the composite matrix. Technological parameters examined included: the pressure and movement rate during the printing cycle, screen mesh density, curing, and ozonizing time. The rheological properties determined for each paste were: static viscosity, zero viscosity, and yield stress. To estimate active surface area values, sensors were immersed in redox couple solution and employed for CV measurements at varying scan rates. Finally, the active surface area was calculated according to the transformed Randles–Sevcik equation. The results were compared to electron transfer resistance and surface roughness. Correlation analysis was performed for the above parameters. The obtained statistical relationships will allow fine-tuning of the printed sensors' performance as well as the faster development of new applications of this technology in analytical devices. Materials science ; Rheology ; Screen printing ; Composite material ; Surface roughness ; Electrode ; Curing (chemistry) ; Viscosity ; Nanotechnology Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Jezierski, Daniel | Adam Grzelak | XiaoQiang Liu | Shishir Kumar Pandey | Maria N. Gastiasoro | J. Lorenzana | Jing Feng | Wojciech Grochala
Source: arXiv (Cornell University) (preprint, 2022-01-10)
Field: Chemistry — Inorganic Chemistry

Charge doping to flat AgF2 monolayers in a chemical capacitor setup Flat monolayers of silver II fluoride, which could be obtained by epitaxial deposition on an appropriate substrate, have been recently predicted to exhibit very strong antiferromagnetic superexchange and to have large potential for ambient pressure superconductivity if doped to an optimal level. It was shown that AgF2 could become a magnetic glue based superconductor with a critical superconducting temperature approaching 200 K at optimum doping. In the current work we calculate the optimum doping to correspond to 14% of holes per formula unit, i.e. quite similar to that for oxocuprates II. Furthermore, using DFT calculations we show that flat AgF2 single layers can indeed be doped to a controlled extent using a recently proposed chemical capacitor setup. Hole doping associated with formation of Ag III proves to be difficult to achieve in the setup explored in this work as it falls at verge of charge stability of fluoride anions and does not affect the d x2 minus y2 manifold . However, in the case of electron doping, manipulation of different factors, such as number of dopant layers and the thickness of the separator, permits fine tuning of the doping level - and concomitantly TC - all the way from underdoped to overdoped regime (in a similar manner as chemical doping for the Nd2CuO4 analogue). Doping ; Superexchange ; Condensed matter physics ; Dopant ; Materials science ; Superconductivity ; Substrate (aquarium) ; Antiferromagnetism ; Optoelectronics ; Physics Inorganic Fluorides and Related Compounds ; Physics of Superconductivity and Magnetism ; Superconductivity in MgB2 and Alloys
Authors: Marcel S. Claro | Juan P. Martínez‐Pastor | Alejandro Molina‐Sánchez | Khalil El Hajraoui | Justyna Grzonka | Hamid Pashaei Adl | David Fuertes Marrón | Paulo J. S. G. Ferreira | Alex Bondarchuk | Sascha Sadewasser
Source: arXiv (Cornell University) (preprint, 2022-06-13)
Field: Materials Science — Materials Chemistry

Van Der Waals Heteroepitaxy of GaSe and InSe, Quantum Wells and Superlattices Bandgap engineering and quantum confinement in semiconductor heterostructures provide the means to fine-tune material response to electromagnetic fields and light in a wide range of the spectrum. Nonetheless, forming semiconductor heterostructures on lattice-mismatched substrates has been a challenge for several decades, leading to restrictions for device integration and the lack of efficient devices in important wavelength bands. Here, we show that the van der Waals epitaxy of two-dimensional (2D) GaSe and InSe heterostructures occur on substrates with substantially different lattice parameters, namely silicon and sapphire. The GaSe/InSe heterostructures were applied in the growth of quantum wells and superlattices presenting photoluminescence and absorption related to interband transitions. Moreover, we demonstrate a self-powered photodetector based on this heterostructure on Si that works in the visible-NIR wavelength range. Fabricated at wafer-scale, these results pave the way for an easy integration of optoelectronics based on these layered 2D materials in current Si technology. Heterojunction ; Optoelectronics ; Superlattice ; Materials science ; Semiconductor ; van der Waals force ; Sapphire ; Photoluminescence ; Quantum well ; Wafer ; Photodetector ; Nanotechnology ; Optics ; Chemistry ; Physics 2D Materials and Applications ; Advanced Semiconductor Detectors and Materials ; MXene and MAX Phase Materials
Authors: Habib Rostami
Source: arXiv (Cornell University) (preprint, 2022-04-17)
Field: Materials Science — Materials Chemistry

Giant Shear Displacement by Light-Induced Raman Force in Bilayer Graphene Coherent excitation of shear phonons in van der Waals layered materials is a non-destructive mechanism to fine-tune the electronic state of the system. We develop a diagrammatic theory for the displacive Raman force and apply it to the shear phonon's dynamics. We obtain a rectified Raman force density in bilayer graphene of the order of ${\cal F}\sim 10{\rm nN/nm^2}$ leading to a giant shear displacement $Q_0 \sim 50$pm for an intense infrared laser. We discuss both circular and linear displacive Raman forces. We show that the laser frequency and polarization can effectively tune $Q_0$ in different electronic doping, temperature, and scattering rates. We reveal that the finite $Q_0$ induces a Dirac crossing pair in the low-energy dispersion that photoemission spectroscopy can probe. Our finding provides a systematic pathway to simulate and analyze the coherent manipulation of staking order in the heterostructures of layered materials by laser irradiation. Raman spectroscopy ; Phonon ; Condensed matter physics ; Graphene ; Materials science ; Laser ; Physics ; Optics ; Nanotechnology Diamond and Carbon-based Materials Research ; Graphene research and applications ; Mechanical and Optical Resonators
Authors: Aleksander Mroziński | Sebastian Molin | Patryk Błaszczak | Tadeusz Miruszewski | Karolina Górnicka | Jakub Karczewski | Piotr Jasiński
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Impact of Strontium Non-Stoichiometry of Srxti0.3fe0.7o3-Δ on Structural, Electrical, and Electrochemical Properties for Potential Oxygen Electrode of Intermediate Temperature Solid Oxide Cells Strontium ; Electrochemistry ; Stoichiometry ; Oxygen ; Oxide ; Materials science ; Electrode ; Strontium oxide ; Inorganic chemistry ; Chemistry ; Metallurgy ; Physical chemistry Advancements in Solid Oxide Fuel Cells ; Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors
Authors: Joseph M. Parr | Clarissa Olivar | Thomas Saal | Ralf Haiges | Michael S. Inkpen
Source: ChemRxiv (preprint, 2022-05-31)
Field: Chemistry — Organic Chemistry

Pushing steric limits in osmium(IV) tetraaryl complexes Investigations into the reactivity, properties, and applications of osmium(IV) tetraaryl complexes have been hampered by their low yielding syntheses from volatile and toxic OsO4 (typically ≤34%). Here we show that known air-stable M(aryl)4 compounds (M = Os, Ru; aryl = 2-tolyl, 2,5-xylyl) can be prepared in ≤73% yields using new, less hazardous (Oct4N)2[MX6] precursors (M = Os, Ru; X = Cl, Br). This approach also facilitates the preparation of Os(mesityl)4 (Os3) for the first time, a complex comprising bulky 2,6-dimethyl substituted aryl ligands, albeit in low yield (5%). To better understand these yield extremes, we track, by synthesizing two additional new complexes with different 2-substituted σ-aryl ligands, a clear relationship between the yields of Os(aryl)4 and ligand steric bulk. Single-crystal X-ray structures of these compounds indicate that the observed yield trend reflects the ease of accommodating aryl substituents into an open pocket that lies directly opposite each M-aryl coordination site. We perform variable-temperature 1H NMR studies of Os3, utilize a "tetrahedricity" metric to assess geometric distortion in Ru(aryl)4 and Os(aryl)4 materials, and calculate cone angle and percentage buried volume metrics to further illustrate and help quantify 𝜎-aryl ligand steric properties. Solution cyclic voltammograms of Os(aryl)4 show that the potentials of their reversible 1−/0 and 0/1+ redox features can be fine-tuned by varying aryl substituents, and that Os3 exhibits an additional 1+/2+ redox event not previously observed in this class of compounds. Taken together, this work helps to advance the potential application of these relatively underexplored organometallic complexes in established and emerging areas of molecular materials science, such as extended molecular frameworks and self-assembled monolayers, where analogous tetraphenylmethane and silane species (M = C, Si) have been frequently targeted. Aryl ; Steric effects ; Osmium ; Chemistry ; Ligand (biochemistry) ; Yield (engineering) ; Reactivity (psychology) ; Crystallography ; Medicinal chemistry ; Stereochemistry ; Ruthenium ; Organic chemistry ; Materials science ; Catalysis Organometallic Complex Synthesis and Catalysis ; Catalytic Cross-Coupling Reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Fan Zhao | Lingmin Yu | ChongHao Hu | Senlin Li | MingLi Yin | Xinhui Fan
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

An Enhanced Triethylamine Response by Incorporating Mesoporous Cuo into Nanosheet-Assembled Co 3 O 4 Microtubes Nanosheet ; Triethylamine ; Mesoporous material ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Catalysis ; Organic chemistry ; Engineering Nanomaterials for catalytic reactions
Authors: Shan Zhou | Jiahui Li | Jun Lu | Haihua Liu | Ji‐Young Kim | Ahyoung Kim | Lehan Yao | Chang Liu | Qian Chang | Zachary D. Hood | Wenxiang Chen | Thomas E. Gage | Ilke Arslan | Alex Travesset | Kai Sun | Nicholas A. Kotov | Qian Chen
Source: arXiv (Cornell University) (preprint, 2022-06-28)
Field: Materials Science — Materials Chemistry

Chiral Assemblies of Pinwheel Superlattices on Substrates The unique topology and physics of chiral superlattices make their self-assembly from nanoparticles a holy grail for (meta)materials. Here we show that tetrahedral gold nanoparticles can spontaneously transform from a perovskite-like low-density phase with corner-to-corner connections into pinwheel assemblies with corner-to-edge connections and denser packing. While the corner-sharing assemblies are achiral, pinwheel superlattices become strongly mirror-asymmetric on solid substrates as demonstrated by chirality measures. Liquid-phase transmission electron microscopy and computational models show that van der Waals and electrostatic interactions between nanoparticles control thermodynamic equilibrium. Variable corner-to-edge connections among tetrahedra enable fine-tuning of chirality. The domains of the bilayer superlattices display strong chiroptical activity identified by photon-induced near-field electron microscopy and finite-difference time-domain simulations. The simplicity and versatility of the substrate-supported chiral superlattices facilitate manufacturing of metastructured coatings with unusual optical, mechanical and electronic characteristics. Superlattice ; van der Waals force ; Chirality (physics) ; Materials science ; Phase (matter) ; Substrate (aquarium) ; Chemical physics ; Liquid crystal ; Condensed matter physics ; Nanotechnology ; Physics ; Chiral symmetry ; Optoelectronics ; Molecule ; Quantum mechanics Quantum Dots Synthesis And Properties ; Spectroscopy and Quantum Chemical Studies ; Metamaterials and Metasurfaces Applications
Authors: Gea Cereghetti | Vera M. Kissling | Lisa Maria Koch | Alexandra Arm | Pavel Afanasyev | Miriam Linsenmeier | Cédric Eichmann | Jiangtao Zhou | Yiping Cao | Dorota Maria Pfizenmaier | Sonja Kroschwald | Thomas Wiegand | Riccardo Cadalbert | Daniel Böhringer | Raffaele Mezzenga | Paolo Arosio | Roland Riek | Matthias Peter
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Materials Science — Biomaterials

A Conserved Mechanism Regulates Reversible Amyloids &lt;i&gt;via&lt;/i&gt; pH-Sensing Regions Mechanism (biology) ; Chemistry ; Biophysics ; Biology ; Physics Supramolecular Self-Assembly in Materials ; RNA Research and Splicing ; RNA regulation and disease
Authors: N. Vasilyev | Igor M. Kalinin | В.Н. Половинкин | A. Pustoshny | Оксана Савченко | Kirill Sazonov
Source: TRANSACTIONS OF THE KRYLOV STATE RESEARCH CENTRE (article, 2022-03-15)
Field: Materials Science — General Materials Science

Load simulation of icebreaker propulsion motors at laboratory and virtual tests of electric propulsion systems Object and purpose of research. This paper discusses ice loads on shaft-lines of icebreakers and ice-going ships as their propellers interact with ice. These loads are needed as inputs for development and fine-tuning of electric propulsion control systems, including those involving load test rigs, with the final purpose of ensuring reliable and safe operation of electric propulsion plants in ice navigation conditions. Materials and methods. This study is based on the publications about ice loads on shafting of electric propulsion plants. It analyses the terminology used in the papers on this subject. It also analyses the data on ice-induced shafting torques, as obtained from full-scale trials of Akademik Tryoshnikov ice-class research vessel. Main results. The paper describes typical cases of extreme ice loads on the propulsion system, with the input data characterizing these loads and needed, in particular, for numerical simulation of ice loads on shafting in order to fine-tune electric propulsion control system by means of computer-based simulations or laboratory tests. The paper shows the importance of considering the inertial elements of the shaft line for correct determination of limit loads. It also formulates the challenges that have to be solved in order to obtain efficient control systems for electric propulsion plants of icebreakers and ice-going ships. It determines the requirements to special full-scale trials needed to validate calculation methods for shafting loads. Conclusion. Electric propulsion systems of ice-going ships must have highly efficient control tools for the propulsion motor that would ensure its reliable and safe operation as propeller interacts with ice. Such a tool is quite hard to obtain because shafting loads are quite various and difficult to predict. One of the ways to improve an electric propulsion system is to build up a test rig with the load part simulating various scenarios of shafting loads as per the mathematical model specially developed for this purpose and validated by the accumulated database of full-scale ice loads on shaft lines. The paper also demonstrates that propulsion motor control system must properly take into account not only external loads but also inertial torques of shaft line, motor rotor and propeller with added water mass. Propulsion ; Electrically powered spacecraft propulsion ; Marine engineering ; Torque ; Electric motor ; Marine propulsion ; Engineering ; Automotive engineering ; Aerospace engineering ; Mechanical engineering Material Properties and Applications ; Engineering Diagnostics and Reliability ; Mechanical Engineering Research and Applications
Authors: Torben Steenbock | Lawrence Rybakowski | Dominik Benner | Carmen Herrmann | Gabriel Bester
Source: ChemRxiv (preprint, 2022-03-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exchange Spin Coupling in Optically ExcitedStates In optically excited states in molecules and materials, coupling between local electron spins plays an important role for their photoemission properties and is interesting for potential applications in quantum information processing. Recently, it was experimentally demonstrated that the photogenerated local spins in donor–acceptor metal complexes can interact with the spin of an attached radical, resulting in a spin-coupling dependent mixing of excited doublet states, which controls the local spin density distributions on donor, acceptor, and radical subunits in optically excited states. In this work, we propose an energy-difference scheme to evaluate spin coupling in optically excited states, using unrestricted and spin-flip simplified time-dependent density functional theory (sTDDFT). We apply it to three platinum complexes which have been studied experimentally to validate our methodology. We find that all computed coupling constants are in excellent agreement with the experimental data. In addition, we show that the spin coupling between donor and acceptor in the optically excited state can be fine-tuned by replacing platinum with palladium and zinc in the structure. Besides the two previously discussed excited doublet states (one bright and one dark), our calculations reveal a third, bright excited doublet state which was not considered previously. This third state possesses the inverse spin polarization on donor and acceptor with respect to the previously studied bright doublet state and is by an order of magnitude brighter, which might be interesting for optically controlling local spin polarizations with potential applications in spin-only information transfer and manipulation of connected qubits. Excited state ; Acceptor ; Spin (aerodynamics) ; Spin states ; Spins ; Chemistry ; Atomic physics ; Spin polarization ; Molecular physics ; Density functional theory ; Physics ; Electron ; Condensed matter physics ; Quantum mechanics ; Computational chemistry Magnetism in coordination complexes ; Photochemistry and Electron Transfer Studies ; Metal-Catalyzed Oxygenation Mechanisms