jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sreevatsan Radhakrishnan | Suggula Naga Sai Vishnu | Syed Ishtiyaq Ahmed | Rajagopalan Thiruvengadathan
Source: Micromachines (article, 2023-01-20)
Field: Materials Science — Materials Chemistry

Effects of Channel Length Scaling on the Electrical Characteristics of Multilayer MoS2 Field Effect Transistor With the rapid miniaturization of integrated chips in recent decades, aggressive geometric scaling of transistor dimensions to nanometric scales has become imperative. Recent works have reported the usefulness of 2D transition metal dichalcogenides (TMDs) like MoS<sub>2</sub> in MOSFET fabrication due to their enhanced active surface area, thin body, and non-zero bandgap. However, a systematic study on the effects of geometric scaling down to sub-10-nm nodes on the performance of MoS<sub>2</sub> MOSFETs is lacking. Here, the authors present an extensive study on the performance of MoS<sub>2</sub> FETs when geometrically scaled down to the sub-10 nm range. Transport properties are modelled using drift-diffusion equations in the classical regime and self-consistent Schrödinger-Poisson solution using NEGF formulation in the quantum regime. By employing the device modeling tool COMSOL for the classical regime, drain current vs. gate voltage (I<sub>D</sub> vs. V<sub>GS</sub>) plots were simulated. On the other hand, NEGF formulation for quantum regions is performed using MATLAB, and transfer characteristics are obtained. The effects of scaling device dimensions, such as channel length and contact length, are evaluated based on transfer characteristics by computing performance metrics like drain-induced barrier lowering (DIBL), on-off currents, subthreshold swing, and threshold voltage. Scaling ; Channel length modulation ; Drain-induced barrier lowering ; Miniaturization ; Threshold voltage ; Transistor ; Poisson's equation ; Short-channel effect ; MOSFET ; Field-effect transistor ; Optoelectronics ; Materials science ; Subthreshold slope ; Voltage ; Velocity overshoot ; Scaling limit ; Physics ; Condensed matter physics ; Nanotechnology ; Electric field ; Quantum mechanics ; Geometry 2D Materials and Applications ; Graphene research and applications ; Advancements in Semiconductor Devices and Circuit Design
Authors: Marjana Mahdia | James J. Allred | Zhiyang Yuan | Jared Rovny | Nathalie P. de Leon
Source: Applied Physics Letters (article, 2023-02-06)
Field: Materials Science — Materials Chemistry

Probing itinerant carrier dynamics at the diamond surface using single nitrogen vacancy centers Color centers in diamond are widely explored for applications in quantum sensing, computing, and networking. Their optical, spin, and charge properties have extensively been studied, while their interactions with itinerant carriers are relatively unexplored. Here, we show that NV centers situated 10 ± 5 nm of the diamond surface can be converted to the neutral charge state via hole capture. By measuring the hole capture rate, we extract the capture cross section, which is suppressed by proximity to the diamond surface. The distance dependence is consistent with a carrier diffusion model, indicating that the itinerant carrier lifetime can be long, even at the diamond surface. Measuring dynamics of near-surface NV centers offers a tool for characterizing the diamond surface and investigating charge transport in diamond devices. Diamond ; Vacancy defect ; Charge carrier ; Carrier lifetime ; Materials science ; Chemical physics ; Surface states ; Diffusion ; Nitrogen ; Semiconductor ; Charge (physics) ; Optoelectronics ; Condensed matter physics ; Nanotechnology ; Surface (topology) ; Atomic physics ; Molecular physics ; Chemistry ; Physics ; Silicon Diamond and Carbon-based Materials Research ; Electronic and Structural Properties of Oxides ; Semiconductor materials and devices
Authors: Jerren Grimes | Yubo Zhang | Dalton Cox | Scott A. Barnett
Source: ECS Transactions (article, 2023-05-19)
Field: Materials Science — Materials Chemistry

Enhancement of Ni-YSZ Fuel Electrode Performance Via Pressurization and GDC Infiltration Ni–(Y 2 O 3 ) 0.08 (ZrO 2 ) 0.92 (YSZ) and Ce 0.8 Gd 0.2 O 2 - δ (GDC) infiltratedNi-YSZ fuel electrodes are investigated using impedance spectroscopy as a function of total pressure P from 1 to 5 atm in 25%, 50%, and 75% humidified H 2 mixtures at a temperature of 600˚C. The charge transfer resistance decreases significantly with infiltration for all conditions, and the total polarization resistance R P is reduced by ~20%. Fitting the P dependence to a power-law, R P ∝ P −n , yields an exponent of ~0.21 for both un-infiltrated and infiltrated tests. Increasing the total pressure from 1 to 5 atm results in an average 29% reduction in R P for both electrodes. Increasing the humidification from 25 to 75% generally results in a reduction in R P . The Ni-YSZ:GDC electrode at 5 atm had a R P value ~44% lower than that of the Ni-YSZ electrode at 1 atm, a substantial combined effect. Yttria-stabilized zirconia ; Electrode ; Materials science ; Dielectric spectroscopy ; Analytical Chemistry (journal) ; Infiltration (HVAC) ; Polarization (electrochemistry) ; Composite material ; Chemistry ; Cubic zirconia ; Ceramic ; Chromatography ; Electrochemistry Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Metal Extraction and Bioleaching
Authors: Vito Dario Camiola | Vittorio Romano | Giorgia Vitanza
Source: Journal of Nonlinear Science (article, 2023-11-03)
Field: Materials Science — Materials Chemistry

Wigner Equations for Phonons Transport and Quantum Heat Flux Abstract Starting from the quantum Liouville equation for the density operator and applying the Weyl quantization, Wigner equations for the acoustic, optical and Z phonons are deduced. The equations are valid for any solid, including 2D crystals like graphene. With the use of Moyal’s calculus and its properties, the pseudo-differential operators are expanded up to the second order in $$\hbar $$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>ħ</mml:mi> </mml:math> . An energy transport model is obtained by using the moment method with closure relations based on a quantum version of the Maximum Entropy Principle by employing a relaxation time approximation for the production terms of energy and energy flux. An explicit form of the thermal conductivity with quantum correction up to $$\hbar ^2$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msup> <mml:mi>ħ</mml:mi> <mml:mn>2</mml:mn> </mml:msup> </mml:math> order is obtained under a long-time scaling for the most relevant phonon branches. Phonon ; Operator (biology) ; Thermal conductivity ; Quantization (signal processing) ; Quantum ; Physics ; Quantum mechanics ; Algorithm ; Mathematics ; Chemistry Thermal properties of materials ; Advanced Thermodynamics and Statistical Mechanics ; Numerical methods in inverse problems
Authors: Zilong Hua | Patrick Merighe | Jorgen F. Rufner | Arin S. Preston | R. Schley | Yuzhou Wang | Spencer Doran | David H. Hurley
Source: AIP Advances (article, 2023-09-01)
Field: Materials Science — Materials Chemistry

Microstructure characterization of electric field assisted sintering (EFAS) sintered metallic and ceramic materials using local thermal diffusivity measurement Electric Field Assisted Sintering (EFAS, also referred to as spark plasma sintering) is a powerful technology for the consolidation of powder materials. The high heating rate during the sintering process is critical for minimizing energy consumption, but it can also cause microstructure heterogeneities in sintered parts, such as spatially varied porosity. The examination of localized porosity usually requires the use of a scanning electron microscope with a carefully prepared surface. In this paper, photothermal radiometry is used to measure local thermal diffusivity and extract localized porosity of EFAS-sintered parts by using a percolation-threshold model. Applying this approach, we identified the radial position-dependent porosity variation in EFAS parts, which is likely formed due to the large temperature gradient during the sintering process. This approach has a unique advantage because it can measure samples with minimal or no surface preparation, enabling the possibility of in situ characterization in EFAS with proper system modification. Necessary modifications on the measurement approach for EFAS deployment and in situ characterization are also discussed. Materials science ; Sintering ; Thermal diffusivity ; Microstructure ; Spark plasma sintering ; Porosity ; Composite material ; Ceramic ; Metallurgy Thermal properties of materials ; Injection Molding Process and Properties ; Advanced materials and composites
Authors: Jugal Mehta | Scott Smith | Jianheng Li | Kenneth Ainslie | Nadia Albayati | Toyanath Joshi | Pooja Rao | Yu-Hsing Cheng | Spencer Jeppson | Rahul Jangid | Evguenia Karapetrova | Donald A. Walko | Haidan Wen | David Lederman | Roopali Kukreja
Source: Physical Review Materials (article, 2023-09-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Photoinduced structural recovery dynamics of rare-earth nickelate thin films Photoinduced structural dynamics of rare-earth nickelate thin films, ${\mathrm{NdNiO}}_{3}$ and ${\mathrm{SmNiO}}_{3}$, grown on (001) oriented ${\mathrm{SrTiO}}_{3}$ were studied using time-resolved x-ray diffraction. The evolution of the (002) Bragg peak was tracked following laser excitation. The recovery pathways were found to be strongly dependent on laser fluence for ${\mathrm{NdNiO}}_{3}$ and distinct for the two rare-earth nickelates. The recovery of the (002) peak shifts was modeled using a one-dimensional thermal diffusion model which showed that the recovery processes are nonthermal at high fluences. For ${\mathrm{NdNiO}}_{3}$, the timescales for the recovery of the (002) peak shift were found to be closely related to Ni magnetism recovery, potentially indicating magnetostructural coupling. Moreover, the evolution of integrated intensity and full width at half maximum points towards the presence of a structural phase separation during recovery. Our studies highlight structural recovery pathways in nickelates by comparing the distinct responses of the photoinduced metal-insulator transition in ${\mathrm{NdNiO}}_{3}$ and ${\mathrm{SmNiO}}_{3}$. Materials science ; Rare earth ; Diffraction ; Fluence ; Condensed matter physics ; Thin film ; Diffusion ; Crystallography ; Laser ; Nanotechnology ; Optics ; Physics ; Thermodynamics ; Metallurgy Magnetic and transport properties of perovskites and related materials ; Transition Metal Oxide Nanomaterials ; Advanced Condensed Matter Physics
Authors: Seungyun Han | Hye-Won Ko | Jung Hyun Oh | Hyun‐Woo Lee | Kyung Jin Lee | Kyoung‐Whan Kim
Source: arXiv (Cornell University) (preprint, 2023-11-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Orbital Pumping Incorporating Both Orbital Angular Momentum and Position We develop a theory of adiabatic orbital pumping, highlighting qualitative differences from spin pumping. An oscillating magnetic field pumps not only orbital angular momentum current but also orbital angular position current. The latter, which has no spin counterpart, underscores the incompleteness of existing orbital torque theories. Importantly, both types of orbital currents can be detected as transverse electric voltages, which contain considerable second harmonic components unlike in spin pumping. Moreover, orbital currents can be pumped by lattice dynamics that carry phonon angular momentum, implying that orbital currents can, in turn, induce phonon angular momentum. Our work open up new possibilities for generating orbital currents and provides a broader understanding of the interplay between spin, orbital, and phonon dynamics. Orbital motion ; Physics ; Angular momentum ; Azimuthal quantum number ; Angular momentum coupling ; Orbital angular momentum of light ; Total angular momentum quantum number ; Orbital magnetization ; Orbital mechanics ; Non-bonding orbital ; Angular momentum of light ; Orbital angular momentum multiplexing ; Quantum electrodynamics ; Classical mechanics ; Quantum mechanics ; Atomic orbital ; Electron Magnetic and transport properties of perovskites and related materials ; Magnetic properties of thin films ; Cold Atom Physics and Bose-Einstein Condensates
Authors: Dongchen Yang | Yan‐En Wang | Miaomiao Chen | Haiyan Liu | Jingqian Huo | Jinlin Zhang
Source: Journal of Agricultural and Food Chemistry (article, 2023-03-27)
Field: Chemistry — Organic Chemistry

Discovery of Bis-5-cyclopropylisoxazole-4-carboxamides as Novel Potential 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors 4-Hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27; HPPD) represents a potential target for novel herbicide development. To discover the more promising HPPD inhibitor, we designed and synthesized a series of bis-5-cyclopropylisoxazole-4-carboxamides with different linkers using a multitarget pesticide design strategy. Among them, compounds <b>b9</b> and <b>b10</b> displayed excellent herbicidal activities versus <i>Digitaria sanguinalis</i> (<i>DS</i>) and <i>Amaranthus retroflexus</i> (<i>AR</i>) with the inhibition of about 90% at the concentration of 100 mg/L in vitro, which was better than that of isoxaflutole (IFT). Furthermore, compounds <b>b9</b> and <b>b10</b> displayed the best inhibitory effect versus <i>DS</i> and <i>AR</i> with the inhibition of about 90 and 85% at 90 g (ai)/ha in the greenhouse, respectively. The structure-activity relationship study showed that the flexible linker (6 carbon atoms) is responsible for increasing their herbicidal activity. The molecular docking analyses showed that compounds <b>b9</b> and <b>b10</b> could more closely bind to the active site of HPPD and thus exhibited a better inhibitory effect. Altogether, these results indicated that compounds <b>b9</b> and <b>b10</b> could be used as potential herbicide candidates targeting HPPD. Dioxygenase ; Chemistry ; Stereochemistry ; Biochemistry ; Pharmacology ; Biology ; Enzyme Synthesis and Biological Evaluation ; Metal-Catalyzed Oxygenation Mechanisms ; Oxidative Organic Chemistry Reactions
Authors: Trupti S. Chitre | Sheetal Parse | Kalyani D. Asgaonkar | V. D. Khedekar | Shivani Jadhav | Kunal Pradhan
Source: Indian Journal of Pharmaceutical Education and Research (article, 2023-01-09)
Field: Chemistry — Organic Chemistry

QSAR and Molecular Docking Studies of 5-benzylideno- 2-adamantylthiazol[3,2-b][1,2,4]triazol-6(5H)ones Derivatives as Antimicrobial Activity Abstract: Aim and Background: Bacterial Infection is a leading cause of death worldwide. Triazoles and thiazolinones (fused) have been reported to possess many biological activities including antibacterial activity. To study 2D and 3D QSAR followed by Molecular Docking studies to generate new chemical entities (NCE’s) containing as pharmacophore for antibacterial activity. Materials and Methods: In the presented studies we have reported the results of QSAR studies for the 21 derivatives of triazole-thiazolinone synthesized by Tratrat et al. 2D and 3D QSAR studies were done by using V-Life software. The NCE’s were designed by using Lead grow tool in V-Life Software and screened by Lipinski screen. The designed compounds having the Lipinski score 5 were subjected to molecular docking studies with Staphylococcus aureus (DNA gyrase) enzyme by using autodock software. Results: The r2 and q2 for the 2D QSAR and 3D QSAR was found to be 0.9000 and 0.8730 respectively. Large number of molecules were generated by using Lead grow tool in V Life. Conclusion: The substitution pattern was established by using QSAR tool for better Antibacterial activity. Keywords: Triazole-thiazolinone, Antibacterial, QSAR, Combilib, Docking, Molecular modelling studies. Quantitative structure–activity relationship ; Pharmacophore ; Docking (animal) ; Chemistry ; AutoDock ; Antimicrobial ; Antibacterial activity ; Lipinski's rule of five ; Combinatorial chemistry ; Stereochemistry ; Computational biology ; In silico ; Biology ; Biochemistry ; Organic chemistry ; Bacteria ; Medicine Synthesis and biological activity
Authors: Lee Yae Tan | Nalinthip Chanthaset | Arif Fadlan | Hiroharu Ajiro
Source: Reactive and Functional Polymers (article, 2023-03-08)
Field: Materials Science — Biomaterials

Synthesis of ester-free poly(trimethylene carbonate) bearing cinnamyl moiety for antibacterial biomaterials applications Cinnamyl alcohol ; Trimethylene carbonate ; Context (archaeology) ; Benzyl alcohol ; Glass transition ; Polymer chemistry ; Chemistry ; Polymer ; Moiety ; Organic chemistry ; Materials science ; Copolymer ; Catalysis ; Cinnamaldehyde biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Antimicrobial agents and applications
Authors: Chunlong Wang | Xiumin Chen | Dongping Tao
Source: Metals (article, 2023-05-21)
Field: Chemistry — Organic Chemistry

Estimation of Component Activities and Molar Excess Gibbs Energy of 19 Binary Liquid Alloys from Partial Pair Distribution Functions in Literature This work proposes a new method for estimating the molar excess Gibbs energy and activity of liquid alloy based on recent research. The local composition theory provides a connection between the structures of liquid alloys and the thermodynamic models. The partial pair distribution function (PPDF) was utilized to calculate the parameters of the MIVM, RSM, Wilson, and NRTL. The statistics of the number of molecular pairs of MIVM and RSM were rewritten, which resulted in new forms of the two models. To enhance the NRTL’s estimation performance, the coordination number was incorporated into it (M-NRTL). The aforementioned model and Quasi-chemical model (QCM) were utilized to estimate the excess Gibbs energy and activity of 19 alloys. The alloys contained multiple sets of PPDFs, which enabled the calculation of multiple sets of model parameters. The work examined the impact of expressing the model parameters as first-order linear functions of the components or as constants on the accuracy of the estimation. The parameters were treated as constants. MIVM, RSM, and M-NRTL provided an average relative deviation (ARD) of activity of less than ±20% for 15, 10, and 9 alloys by estimation. When model parameters were expressed as a function of components, QCM showed the best estimation performance, having nine alloys with an ARD of less than ±20%. The number of alloys with an ARD of less than ±20% corresponding to MIVM, RSM, Wilson, NRTL, and M-NRTL was six, five, three, five, and two, respectively. This new method offers simplicity, numerical calculation stability, and excellent reproducibility. Non-random two-liquid model ; Gibbs free energy ; Activity coefficient ; Thermodynamics ; Work (physics) ; Materials science ; Mathematics ; Chemistry ; Physics ; Physical chemistry Chemical Thermodynamics and Molecular Structure ; Chemical and Physical Properties in Aqueous Solutions ; Crystallization and Solubility Studies
Authors: Jing Luo | Chenghao Zhang | Wei Liu | Yingying Li | Bingqi Xie | Jisong Zhang
Source: ChemRxiv (preprint, 2023-10-18)
Field: Chemistry — Organic Chemistry

Synthesis of Sustainable and Robust Heterogeneous TEMPO Catalyst utilizing Activated Carbon for Aerobic Alcohol Oxidation The selective oxidation of alcohols is a crucial process in organic chemistry, but current methodologies have limitations such as pollution and over-oxidation. The use of 2,2,6,6-tetramethylpiperidine oxide (TEMPO) as a catalyst offers a promising approach for selective aerobic alcohol oxidation. However, the high cost of TEMPO and difficulty in catalyst recycling hinder its industrial application. This study focuses on developing a sustainable and robust heterogeneous TEMPO catalyst by immobilizing TEMPO on activated carbon (AC) through ozonation and reductive amination. The surface modification of AC through ozone carbonylation is explored, and a green and safe process is established using water as a dispersing and heat-shifting medium. The TEMPO-functionalized AC as a heterogeneous catalyst is characterized using various analytical techniques, and its catalytic performance is evaluated for continuous aerobic alcohol oxidation in a micro-packed bed reactor. The results demonstrate an extended catalyst lifetime (turnover number reaches 1465.0 for benzyl alcohol oxidation) and significant potential for industrial applications. Catalysis ; Activated carbon ; Alcohol oxidation ; Chemistry ; Alcohol ; Chemical engineering ; Heterogeneous catalysis ; Carbon fibers ; Organic chemistry ; Materials science ; Composite number Oxidative Organic Chemistry Reactions ; Catalytic Processes in Materials Science ; Chemical Synthesis and Reactions
Authors: Thomas F. Magnera | Paul I. Dron | Jared P. Bozzone | Milena Jovanović | Igor Rončević | Edward Tortorici | Wei Bu | Elisa M. Miller | Charles T. Rogers | Josef Michl
Source: ChemRxiv (preprint, 2023-08-16)
Field: Materials Science — Materials Chemistry

Porphene and Porphite as Porphyrin Analogs of Graphene and Graphite Two-dimensional materials have unusual properties and promise applications in nanoelectronics, spintronics, photonics, (electro)catalysis, separations, and elsewhere. Most are inorganic and their properties are difficult to tune. Here we report the preparation of Zn porphene, a member of a new organic metalloporphene family. Similar to graphene, these also are fully conjugated two-dimensional polymers, but are composed of fused metalloporphyrin rings. Zn porphene is synthesized on water surface by two-dimensional oxidative polymerization of a Langmuir bilayer of Zn porphyrin with K2IrCl6, reminiscent of known one-dimensional polymerization of pyrroles. It is transferable to other substrates and bridges μm-sized pits. Contrary to previous theoretical predictions of metallic conductivity, it is a p-type semiconductor due to a Peierls distortion of its unit cell from square to rectangular, analogous to the appearance of bond-length alternation in antiaromatic molecules. The observed reversible insertion of various metal ions, possibly carrying a fifth or sixth ligand, promises tunability and even patterning of circuits on an atomic canvas without removing any π centers from conjugation. Antiaromaticity ; Porphyrin ; Materials science ; Polymerization ; Molecular wire ; Spintronics ; Nanoelectronics ; Graphene ; Conjugated system ; Supramolecular chemistry ; Graphite ; Molecule ; Nanotechnology ; Polymer ; Chemical physics ; Crystallography ; Ferromagnetism ; Chemistry ; Photochemistry ; Aromaticity ; Organic chemistry ; Condensed matter physics ; Physics Covalent Organic Framework Applications ; Surface Chemistry and Catalysis ; Porphyrin and Phthalocyanine Chemistry