jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sachin Nair | Jun Gao | Cees Otto | Michael H.G. Duits | Frieder Mugele
Source: Analytical Chemistry (article, 2021-09-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ultrasensitive Detection and In Situ Imaging of Analytes on Graphene Oxide Analogues Using Enhanced Raman Spectroscopy We demonstrate how algorithm-improved confocal Raman microscopy (ai-CRM), in combination with chemical enhancement by two-dimensional substrates, can be used as an ultrasensitive detection method for rhodamine (R6G) molecules adsorbed from aqueous solutions. After developing a protocol for laser-induced reduction of graphene oxide, followed by noninvasive Raman imaging, a limit of detection (LOD) of 5 × 10<sup>-10</sup> M R6G was achieved using ai-CRM. An equivalent subnanomolar LOD was also achieved on another graphene oxide analogue -UV/ozone-oxidized graphene. These record-breaking detection capabilities also enabled us to study the adsorption kinetics and image the spatial distribution of the adsorbed R6G. These findings indicate a strong potential for algorithm-improved graphene-enhanced Raman spectroscopy as a facile method for detecting, imaging, and quantifying trace amounts of adsorbing molecules on a variety of 2D substrates. Graphene ; Chemistry ; Raman spectroscopy ; Detection limit ; Rhodamine 6G ; Oxide ; Chemical imaging ; Molecule ; Adsorption ; Analytical Chemistry (journal) ; Nanotechnology ; Chromatography ; Materials science ; Organic chemistry ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: M.B. Khanvilkar | A.K. Nikumbh | Ramdas A. Pawar | N.J. Karale | D.V. Nighot | R.C. Ambare | Pratik A. Nagwade
Source: Physics and Chemistry of Solid State (article, 2021-11-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Preparation and Characterization of Nanosized Substituted Perovskite Compounds with Orthorhombic Structure In this work, five substituted perovskite such as (Gd0.9Sr0.1) Mn0.8Co0.2O3, Tb0.8Sr0.2FeO3, Gd0.6Sr0.4RuO3, SrCe0.95Y0.05O3, and Mn0.6Co0.4SnO3 were synthesized by tartrate and hydroxide precursor method. The resulting samples were characterized by inductively coupled plasma spectroscopy, energy dispersive X-ray analysis, infrared spectroscopy, thermal analysis, X-ray powder diffraction, transmission electron microscope (TEM), selected field of electron diffraction (SAED), d.c. electrical conductivity, Hall effect, dielectric measurements, and low-temperature magnetization measurements. The X-ray diffraction pattern for all compounds was indicated the formation of single-phase perovskite with orthorhombic structure except Tb0.8Sr0.2FeO3 and Mn0.6Co0.4SnO3 perovskite. These compounds showed a cubic and rhombohedral structure, respectively. The lattice parameter and the unit cell volume slightly decreased as ionic radii decrease in agreement with the lanthanide contraction. The average size of cation ˂ RA ˃, mismatch factor (σ2), and tolerance factor (t) gives the combined effects of disorder and inhomogeneity in these compounds. The average particle size determined from TEM was in the range of 22 to 77 nm for all compounds. The temperature dependence of electrical conductivity for all compounds showed a definite break in 500 K to 610 K. except the Gd0.6Sr0.4RuO3 compound, which corresponds to semiconducting behavior. While the Gd0.6Sr0.4RuO3 sample shows a metallic-like semiconductor. The thermoelectric power and Hall effect measurements for all compounds were n-type semiconductivity except the SrCe0.95Y0.05O3 compound. It showed p-type semiconductivity. The frequency dependence of the dielectric constant and dielectric loss in these substituted perovskites were discussed using the Maxwell-Wagner model. Magnetic studies showed that the thermo-magnetic irreversibility for all compounds. Orthorhombic crystal system ; Analytical Chemistry (journal) ; Perovskite (structure) ; Materials science ; Dielectric ; Ionic radius ; Electron diffraction ; Selected area diffraction ; Transmission electron microscopy ; Crystallography ; Chemistry ; Crystal structure ; Diffraction ; Nanotechnology ; Ion Magnetic and transport properties of perovskites and related materials ; Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials
Authors: Matthias Fahrner | Melanie Christine Föll | Björn Grüning | Matthias Bernt | Hannes Röst | Oliver Schilling
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2021-07-22)
Field: Chemistry — Spectroscopy

Democratizing Data-Independent Acquisition Proteomics Analysis on Public Cloud Infrastructures Via The Galaxy Framework Abstract Data-independent acquisition (DIA) has become an important approach in global, mass spectrometric proteomic studies because it provides in-depth insights into the molecular variety of biological systems. However, DIA data analysis remains challenging due to the high complexity and large data and sample size, which require specialized software and large computing infrastructures. Most available open-source DIA software necessitate basic programming skills and cover only a fraction of the analysis steps, often yielding a complex of multiple software tools, severely limiting usability and reproducibility. To overcome this hurdle, we have integrated a suite of DIA tools in the Galaxy framework for reproducible and version-controlled data processing. The DIA suite includes OpenSwath, PyProphet, diapysef and swath2stats. We have compiled functional Galaxy pipelines for DIA processing, which provide a web-based graphical user interface to these pre-installed and pre-configured tools for their usage on freely accessible, powerful computational resources of the Galaxy framework. This approach also enables seamless sharing workflows with full configuration in addition to sharing raw data and results. We demonstrate usability of the all-in-one DIA pipeline in Galaxy by the analysis of a spike-in case study dataset. Additionally, extensive training material is provided, to further increase access for the proteomics community. Computer science ; Cloud computing ; Pipeline (software) ; Usability ; Software ; Workflow ; Raw data ; Suite ; Application programming interface ; Data science ; Software suite ; Software engineering ; Human–computer interaction ; Database ; Operating system Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Tatphon Kongkrongtong | Ruolan Zhang | Masahiro Kawahara
Source: Scientific Reports (article, 2021-08-19)
Field: Chemistry — Organic Chemistry

Rational design of heterodimeric receptors capable of activating target signaling molecules Intracellular signal transduction is regulated by a variety of transmembrane receptors. Many researchers have aimed to arbitrarily regulate the intracellular signaling and subsequent cell fate with artificial receptors, of which the ligand recognition and signaling properties could be artificially designed. Although several architectures of homodimeric artificial receptors have been reported, engineering of heterodimeric receptors, which are abundant among natural receptors, have yet to be thoroughly investigated. In this study, we rationally design artificial heterodimeric receptors for activating target signaling molecules. We locate a tyrosine motif on an engineered tyrosine kinase domain, which is further connected to a small molecule-responsive heterodimeric module, attaining a pair of heterodimeric receptors with different tyrosine motifs within the pair. The resultant heterodimeric receptors successfully activate target signaling molecules and even control cell proliferation levels according to the properties of tyrosine motifs connected. Thus, our heterodimeric receptors may open a new era of tailor-made designer receptors, which could be useful for cell therapy against intractable diseases. Computational biology ; Receptor ; Rational design ; Signal transduction ; Biology ; Cell biology ; Computer science ; Genetics Synthesis and biological activity ; Chemical Synthesis and Analysis ; Synthesis and Biological Evaluation
Authors: A. Fleurence | Y. Awatani | C. Huet | F. B. Wiggers | S. M. Wallace | T. Yonezawa | Y. Yamada-Takamura
Source: Physical Review Materials (article, 2021-01-21)
Field: Materials Science — Materials Chemistry

Band engineering in an epitaxial two-dimensional honeycomb <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Si</mml:mi><mml:mrow><mml:mn>6</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi>Ge</mml:mi><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math> alloy In this Letter, we demonstrate that it is possible to form a two-dimensional (2D) silicenelike ${\mathrm{Si}}_{5}\mathrm{Ge}$ compound by replacing the Si atoms occupying on-top sites in the planarlike structure of epitaxial silicene on ${\mathrm{ZrB}}_{2}$(0001) by deposited Ge atoms. For coverages below 1/6 monolayer, the Ge deposition gives rise to a ${\mathrm{Si}}_{6\ensuremath{-}x}{\mathrm{Ge}}_{x}$ alloy (with $x$ between 0 and 1) in which the on-top sites are randomly occupied by Si or Ge atoms. The progressive increase of the valence band maximum with $x$ observed experimentally originates from a selective charge transfer from Ge atoms to Si atoms. These achievements provide evidence for the possibility of engineering the band structure in 2D SiGe alloys in a way that is similar for their bulk counterpart. Alloy ; Epitaxy ; Silicene ; Honeycomb structure ; Electronic band structure ; Honeycomb Graphene research and applications ; 2D Materials and Applications ; Topological Materials and Phenomena
Authors: Makuachukwu Mbaegbu | Puspa L. Adhikari | Ipsita Gupta | Mathew Rowe
Source: Energies (article, 2021-04-10)
Field: Chemistry — Analytical Chemistry

Mass Spectrometric Calibration Procedure for Real-Time Detection of Lighter Hydrocarbons Determining gas compositions from live well fluids on a drilling rig is critical for real time formation evaluation. Development and utilization of a reliable mass spectrometric method to accurately characterize these live well fluids are always challenging due to lack of a robust and effectively selective instrument and procedure. The methods currently utilized need better calibration for the characterization of light hydrocarbons (C1–C6) at lower concentrations. The primary goal of this research is to develop and optimize a powerful and reliable analytical method to characterize live well fluid using a quadruple mass spectrometer (MS). The mass spectrometers currently being used in the field have issues with detection, spectra deconvolution, and quantification of analytes at lower concentrations (10–500 ppm), particularly for the lighter (&lt;30 m/z) hydrocarbons. The objectives of the present study are thus to identify the detection issues, develop and optimize a better method, calibrate and QA/QC the MS, and validate the MS method in lab settings. In this study, we used two mass spectrometers to develop a selective and precise method to quantitatively analyze low level lighter analytes (C1–C6 hydrocarbons) with masses &lt;75 m/z at concentrations 10–500 ppm. Our results suggest that proper mass selection like using base peaks with m/z 15, 26, 41, 43, 73, and 87, respectively, for methane, ethane, propane, butane, pentane, and hexane can help detect and accurately quantify hydrocarbons from gas streams. This optimized method in quadrupole mass spectrometer (QMS) will be invaluable for early characterization of the fluid components from a live hydrocarbon well in the field in real time. Calibration ; Mass spectrometry ; Propane ; Chemistry ; Analyte ; Analytical Chemistry (journal) ; Deconvolution ; Spectrometer ; Pentane ; Characterization (materials science) ; Chromatography ; Process engineering ; Computer science ; Materials science ; Nanotechnology ; Physics Petroleum Processing and Analysis ; Hydrocarbon exploration and reservoir analysis ; Mass Spectrometry Techniques and Applications
Authors: Igor Leonardo Gomes de Souza | Vitaly F. Rodríguez‐Esquerre
Source: Journal of Microwaves Optoelectronics and Electromagnetic Applications (article, 2021-06-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Wavelength-Selective Near Unity Absorber Based on Fabry-Pérot Nanoresonators We proposed and analyzed a planar narrow-band absorber based on a bi-layer metal/dielectric structure. The planar absorber uses the Fabry-Pérot resonance and the inherent loss of the metals, for maximum light absorption in the range of the electromagnetic spectrum visible to the near infrared. The absorption resonance peak can be shifted to other regions of the spectrum by varying the dielectric film thicknesses. It is also possible to control the absorption with the angle of incidence for TE and TM polarization modes. The high absorption (near unity) and the high tolerance to fabrication errors of the proposed absorber can be explored in a large number of optoelectronic devices. Materials science ; Dielectric ; Planar ; Optoelectronics ; Wavelength ; Absorption (acoustics) ; Fabry–Pérot interferometer ; Optics ; Polarization (electrochemistry) ; Absorption band ; Fabrication ; Visible spectrum ; Resonance (particle physics) ; Chemistry ; Physics ; Composite material Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Photonic Crystals and Applications
Authors: Zhenhua Wang | Fuming Xu | Lin Li | Dong-Hui Xu | Wei-Qiang Chen | Bin Wang | Hong Guo
Source: New Journal of Physics (article, 2021-10-27)
Field: Materials Science — Materials Chemistry

Spin–orbit proximity effect and topological superconductivity in graphene/transition-metal dichalcogenide nanoribbons Abstract Spin–orbit coupling (SOC) plays a determinate role in spintronics and topological physics. Previous studies indicate that the SOC in graphene nanoribbon (GNR) can be enhanced by the proximity effect from two-dimensional transition-metal dichalcogenide (2D-TMD). However, the bulk inversion symmetry of GNR/2D-TMD restricts further increase of the proximity-induced SOC in GNR. In this view, we introduce a TMD nanoribbon (TMDNR) with finite width, and propose three methods to break the bulk inversion symmetry, i.e. defects in TMDNR, spatial interlayer edge coupling, and twist between GNR and TMDNR, which can further enhance the SOC in the GNR by roughly 30 times, 20 times and 150 times, respectively, depending on the relative energy between the Dirac point of GNR and the states of TMDNR. Furthermore, the significantly enhanced SOC can drive the GNR into a topological superconducting phase. By introducing the Zeeman splitting and s -wave superconductivity in the GNR, quasi one-dimensional topological superconductivity and Majorana zero modes (MZMs) can be achieved in the GNR. At last we propose a feasible experimental method to realize and manipulate MZMs in the GNR/TMDNR system. Physics ; Zeeman effect ; Condensed matter physics ; Superconductivity ; MAJORANA ; Spintronics ; Graphene ; Topology (electrical circuits) ; Graphene nanoribbons ; Point reflection ; Coupling (piping) ; Quantum mechanics ; Ferromagnetism ; Magnetic field ; Materials science Graphene research and applications ; 2D Materials and Applications ; Topological Materials and Phenomena
Authors: M. Schröter | Heike C. Herper | Anna Grünebohm
Source: Journal of Physics D Applied Physics (article, 2021-09-27)
Field: Materials Science — Materials Chemistry

Tuning the magnetic phase diagram of Ni-Mn-Ga by Cr and Co substitution Ni-Mn-based Heusler alloys have a high technical potential related to a large change of magnetization at the structural phase transition. These alloys show a subtle dependence of magnetic properties and structural phase stability on composition and substitution by 3d elements and although they have been extensively investigated, there are still ambiguities in the published results and their interpretation. To shed light on the large spread of reported properties, we perform a comprehensive study by means of density functional theory calculations. We focus on Cr and Co co-substitution whose benefit has been predicted previously for the expensive Ni-Mn-In-based alloy and study the more abundant iso-electronic counterpart Ni-Mn-Ga. We observe that substituting Ni partially by Co and/or Cr enhances the magnetization of the Heusler alloy and at the same time reduces the structural transition temperature. Thereby, Cr turns out to be more efficient to stabilize the ferromagnetic alignment of the Mn spins by strong antiferromagnetic interactions between Mn and Cr atoms. In a second step, we study Cr on the other sublattices and observe that an increase in the structural transition temperature is possible, but depends critically on the short-range order of Mn and Cr atoms. Based on our results, we are able to estimate composition dependent magnetic phase diagrams. In particular, we demonstrate that neither the atomic configuration with the lowest energy nor the results based on the coherent potential approximation are representative for materials with a homogeneous distribution of atoms and we also predict a simple method for fast screening of different concentrations which can be viewed as a blueprint for the study of high entropy alloys. Our results help to explain the large variation of experimentally found materials properties. Substitution (logic) ; Phase diagram ; Manganese ; Materials science ; Phase (matter) ; Crystallography ; Metallurgy ; Chemistry ; Computer science Shape Memory Alloy Transformations ; Magnetic and transport properties of perovskites and related materials ; Magnetic Properties of Alloys
Authors: Mostafa� Esmaeilzadeh� | M.E. Golmakani | Mehran� Kadkhodayan | Mohammadreza Amoozgar | Mahdi Bodaghi
Source: Nottingham Trent University's Institutional Repository (Nottingham Trent Repository) (article, 2021-02-11)
Field: Materials Science — Materials Chemistry

Geometrically nonlinear thermo-mechanical analysis of graphene-reinforced moving polymer nanoplates The main target of this study is to investigate nonlinear transient responses of moving polymer nano-size plates fortified by means of Graphene Platelets (GPLs) and resting on a Winkler-Pasternak foundation under a transverse pressure force and a temperature variation. Two graphene spreading forms dispersed through the plate thickness are studied, and the Halpin-Tsai micro-mechanics model is used to obtain the effective Young's modulus. Furthermore, the rule of mixture is employed to calculate the effective mass density and Poisson's ratio. In accordance with the first order shear deformation and von Kármán theory for nonlinear systems, the kinematic equations are derived, and then nonlocal strain gradient scheme is used to reflect the effects of nonlocal and strain gradient parameters on small-size objects. Afterwards, a combined approach, kinetic dynamic relaxation method accompanied by Newmark technique, is hired for solving the time-varying equation sets, and Fortran program is developed to generate the numerical results. The accuracy of the current model is verified by comparative studies with available results in the literature. Finally, a parametric study is carried out to explore the effects of GPL's weight fractions and dispersion patterns, edge conditions, softening and hardening factors, the temperature change, the velocity of moving nanoplate and elastic foundation stiffness on the dynamic response of the structure. The result illustrates that the effects of nonlocality and strain gradient parameters are more remarkable in the higher magnitudes of the nanoplate speed. Materials science ; Nonlinear system ; Mechanics ; Graphene ; Stiffness ; Viscoelasticity ; Composite material ; Mathematical analysis ; Mathematics ; Physics ; Nanotechnology Nonlocal and gradient elasticity in micro/nano structures ; Carbon Nanotubes in Composites ; Tribology and Wear Analysis
Authors: Julius Hietala | David Blanco–Mulero | Gökhan Alcan | Ville Kyrki
Source: arXiv (Cornell University) (preprint, 2021-09-10)
Field: Materials Science — Polymers and Plastics

Learning Visual Feedback Control for Dynamic Cloth Folding Robotic manipulation of cloth is a challenging task due to the high dimensionality of the configuration space and the complexity of dynamics affected by various material properties. The effect of complex dynamics is even more pronounced in dynamic folding, for example, when a square piece of fabric is folded in two by a single manipulator. To account for the complexity and uncertainties, feedback of the cloth state using e.g. vision is typically needed. However, construction of visual feedback policies for dynamic cloth folding is an open problem. In this paper, we present a solution that learns policies in simulation using Reinforcement Learning (RL) and transfers the learned policies directly to the real world. In addition, to learn a single policy that manipulates multiple materials, we randomize the material properties in simulation. We evaluate the contributions of visual feedback and material randomization in real-world experiments. The experimental results demonstrate that the proposed solution can fold successfully different fabric types using dynamic manipulation in the real world. Code, data, and videos are available at https://sites.google.com/view/dynamic-cloth-folding Folding (DSP implementation) ; Computer science ; Reinforcement learning ; Curse of dimensionality ; Task (project management) ; Code (set theory) ; Dynamics (music) ; Artificial intelligence ; Engineering Textile materials and evaluations ; 3D Shape Modeling and Analysis ; Advanced Vision and Imaging
Authors: Wanqi Mo | Yu Chen | Huaqian Liu | Zhiyong Cheng | Hongwei Ma | Xiaobai Li | Bin Li
Source: Research Square (preprint, 2021-01-19)
Field: Materials Science — Materials Chemistry

Controllable Synthesis of Conjugated Microporous Polymer Films for Ultra-sensitive Detection of Chemical Warfare Agents Abstract Nerve agents, one of the most toxic chemical warfare agents, seriously threaten human life and public security. The development of highly sensitive nerve-agent sensors has become an imperative and challenging topic. Reported here are two fluorescent conjugated microporous polymer (CMP) films, which show superior sensitivity for DCP (nerve-agent simulant). The limit of detection of TCzP-CMP can be determined as 13.2 ppt, which is the best report. This is due to the synergy of the susceptible "on-off" effect of hybridization and de-hybridization of hybrid local and charge transfer (HLCT) materials and the microporous structure of CMP films facilitating the inward diffusion of DCP vapor, and the “molecular wire effect”. This strategy provides a new idea for the future development of gas sensors. In addition, a portable sensor is successfully integrated based on TCzP-CMP films that enables wireless, remote, ultrasensitive, and real-time detection of DCP vapors. Microporous material ; Conjugated microporous polymer ; Conjugated system ; Polymer ; Nanotechnology ; Materials science ; Chemical engineering ; Chemical warfare ; Polymer science ; Engineering ; Political science ; Composite material ; Law Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection