jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tim Houben | T. J. Huisman | Maxim Pisarenco | Fons van der Sommen | Peter de With
Source: Journal of Micro/Nanopatterning Materials and Metrology (article, 2023-04-28)
Field: Materials Science — Surfaces, Coatings and Films

Training procedure for scanning electron microscope 3D surface reconstruction using unsupervised domain adaptation with simulated data Accurate metrology techniques for semiconductor devices are indispensable for controlling the manufacturing process. For instance, the dimensions of a transistor’s current channel (fin) are an important indicator of the device’s performance regarding switching voltages and parasitic capacities. We expand upon traditional 2D analysis by utilizing computer vision techniques for full-surface reconstruction. We propose a data-driven approach that predicts the dimensions, height and width (CD) values, of fin-like structures. During operation, the method solely requires experimental images from a scanning electron microscope of the patterns concerned. We introduce an unsupervised domain adaptation step to overcome the domain gap between experimental and simulated data. Our model is further fine-tuned with a height measurement from a second scatterometry sensor and optimized through a tailored training scheme for optimal performance. The proposed method results in accurate depth predictions, namely 100% accurate interwafer classification with an root-mean-squared error of 0.67 nm. The R2 of the intrawafer performance on height is between 0.59 and 0.70. Qualitative results also indicate that detailed surface features, such as corners, are accurately predicted. Our study shows that accurate z-metrology techniques can be viable for high-volume manufacturing. Metrology ; Computer science ; Transistor ; Domain (mathematical analysis) ; Surface metrology ; Artificial intelligence ; Domain adaptation ; Adaptation (eye) ; Process (computing) ; Semiconductor device fabrication ; Voltage ; Electronic engineering ; Materials science ; Optics ; Electrical engineering ; Optoelectronics ; Engineering ; Profilometer ; Mathematics ; Wafer ; Physics Optical Coatings and Gratings ; Electromagnetic Simulation and Numerical Methods ; Advancements in Photolithography Techniques
Authors: Jiří Hostaš | Kevin O. Pérez‐Becerra | Patrizia Calaminici | Lizandra Barrios-Herrera | Maicon Pierre Lourenço | Alain Tchagang | Dennis R. Salahub | Andreas M. Köster
Source: The Journal of Chemical Physics (article, 2023-11-10)
Field: Chemistry — Inorganic Chemistry

How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2 Since the form of the exact functional in density functional theory is unknown, we must rely on density functional approximations (DFAs). In the past, very promising results have been reported by combining semi-local DFAs with exact, i.e. Hartree-Fock, exchange. However, the spin-state energy ordering and the predictions of global minima structures are particularly sensitive to the choice of the hybrid functional and to the amount of exact exchange. This has been already qualitatively described for single conformations, reactions, and a limited number of conformations. Here, we have analyzed the mixing of exact exchange in exchange functionals for a set of several hundred isomers of the transition metal carbide, Mo4C2. The analysis of the calculated energies and charges using PBE0-type functional with varying amounts of exact exchange yields the following insights: (1) The sensitivity of spin-energy splitting is strongly correlated with the amount of exact exchange mixing. (2) Spin contamination is exacerbated when correlation is omitted from the exchange-correlation functional. (3) There is not one ideal value for the exact exchange mixing which can be used to parametrize or choose among the functionals. Calculated energies and electronic structures are influenced by exact exchange at a different magnitude within a given distribution; therefore, to extend the application range of hybrid functionals to the full periodic table the spin-energy splitting energies should be investigated. Hybrid functional ; Mixing (physics) ; Density functional theory ; Maxima and minima ; Spin (aerodynamics) ; Exchange interaction ; Statistical physics ; Exact solutions in general relativity ; Physics ; Quantum mechanics ; Mathematics ; Thermodynamics ; Mathematical analysis Inorganic Chemistry and Materials ; Machine Learning in Materials Science ; Advanced Chemical Physics Studies
Authors: Insa F. de Vries | Helena Osthues | Nikos L. Doltsinis
Source: iScience (article, 2023-03-18)
Field: Materials Science — Materials Chemistry

Thermal conductivity across transition metal dichalcogenide bilayers Cross-plane thermal conductivities of transition metal dichalcogenide <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub><mml:mrow><mml:mi>M</mml:mi> <mml:mi>X</mml:mi></mml:mrow> <mml:mn>2</mml:mn></mml:msub> </mml:mrow> </mml:math> (M = Mo, W; X = S, Se) bilayers are determined by homogeneous nonequilibrium molecular dynamics. The best insulator is found to be <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub><mml:mrow><mml:mi>W</mml:mi> <mml:mi>S</mml:mi> <mml:mi>e</mml:mi></mml:mrow> <mml:mn>2</mml:mn></mml:msub> </mml:mrow> </mml:math> : <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub><mml:mrow><mml:mi>W</mml:mi> <mml:mi>S</mml:mi> <mml:mi>e</mml:mi></mml:mrow> <mml:mn>2</mml:mn></mml:msub> </mml:mrow> </mml:math> , closely followed by <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub><mml:mrow><mml:mi>W</mml:mi> <mml:mi>S</mml:mi></mml:mrow> <mml:mn>2</mml:mn></mml:msub> </mml:mrow> </mml:math> : <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub><mml:mrow><mml:mi>W</mml:mi> <mml:mi>S</mml:mi></mml:mrow> <mml:mn>2</mml:mn></mml:msub> </mml:mrow> </mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub><mml:mrow><mml:mi>M</mml:mi> <mml:mi>o</mml:mi> <mml:mi>S</mml:mi> <mml:mi>e</mml:mi></mml:mrow> <mml:mn>2</mml:mn></mml:msub> </mml:mrow> </mml:math> : <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub><mml:mrow><mml:mi>W</mml:mi> <mml:mi>S</mml:mi> <mml:mi>e</mml:mi></mml:mrow> <mml:mn>2</mml:mn></mml:msub> </mml:mrow> </mml:math> . Thermal conductivities of heterobilayers are close to the average of the two corresponding homobilayer values, despite the mass and lattice mismatch. To disentangle the effects of atomic mass, lattice constant, and interaction potential, these three parameters are systematically varied. Phonon spectral analysis provides further insight into their roles and reveals the weak influence of spectral overlap between the two layers and the dominance of boundary scattering. The observed trends can be rationalized using Slack's formula in terms of the average atomic mass and the Debye temperature. Accurate interlayer interaction potentials are developed based on experimental elastic constants. Their effect on the bilayer cross-plane thermal conductivities is found to be minor. Phonon ; Atomic mass ; Thermal conductivity ; Condensed matter physics ; Debye model ; Debye ; Bilayer ; Superlattice ; Scattering ; Transition metal ; Graphene ; Chemistry ; Effective mass (spring–mass system) ; Materials science ; Chemical physics ; Thermodynamics ; Nanotechnology ; Physics ; Atomic physics ; Membrane ; Optics 2D Materials and Applications ; Machine Learning in Materials Science ; MXene and MAX Phase Materials
Authors: Shiddartha Paul | Daniel Schwen | Michael P. Short | Kasra Momeni
Source: Materials (article, 2023-04-01)
Field: Materials Science — Materials Chemistry

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy Ferritic-martensitic steels, such as T91, are candidate materials for high-temperature applications, including superheaters, heat exchangers, and advanced nuclear reactors. Considering these alloys' wide applications, an atomistic understanding of the underlying mechanisms responsible for their excellent mechano-chemical properties is crucial. Here, we developed a modified embedded-atom method (MEAM) potential for the Fe-Cr-Si-Mo quaternary alloy system-i.e., four major elements of T91-using a multi-objective optimization approach to fit thermomechanical properties reported using density functional theory (DFT) calculations and experimental measurements. Elastic constants calculated using the proposed potential for binary interactions agreed well with ab initio calculations. Furthermore, the computed thermal expansion and self-diffusion coefficients employing this potential are in good agreement with other studies. This potential will offer insightful atomistic knowledge to design alloys for use in harsh environments. Alloy ; Materials science ; Quaternary ; Atom (system on chip) ; Solid solution ; Chemical engineering ; Crystallography ; Metallurgy ; Chemistry ; Computer science ; Embedded system Nuclear Materials and Properties ; Intermetallics and Advanced Alloy Properties ; Fusion materials and technologies
Authors: Fowzia S. Alamro | Hoda A. Ahmed | Muna Khushaim | Noha S. Bedowr | Nada S. Al‐Kadhi
Source: Crystals (article, 2023-05-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mesomorphic Investigation of Binary Mixtures of Liquid Crystal Molecules with Different Mesogenic Architectonics Different binary phase diagrams, made from two differently substituted three-rings azo/ester and azomethine/ester compounds of the same terminal alkoxy side chain of six carbons, as opposed to the other terminal polar substituent, which can either donate electrons or withdraw electrons including H. The thermal behavior of the prepared derivatives was investigated by differential scanning calorimetry and phases identified by polarized optical microscope. The first group of the binary mixtures was made from laterally F-substituted azo/ester derivatives and their laterally neat analogues. The second group of binary mixtures was made from laterally methoxy-substituted azomethine/ester derivatives and their laterally neat analogues. The final type of investigated phase diagrams was made from the laterally substituted azo and azomethine components bearing different lateral polar groups and different mesogenic moieties. Results were reviewed using phase diagrams that were produced and it was found that different mesomorphic characteristics were seen to depend on the mesogenic component as well as lateral and terminal polar groups. In all cases, these mixtures have been determined to have low melting-temperature eutectic compositions, while linear or negative deviation of nematic or smectic isotropic composition temperature dependence was observed. Mesogen ; Liquid crystal ; Crystallography ; Differential scanning calorimetry ; Eutectic system ; Polar ; Phase (matter) ; Substituent ; Molecule ; Materials science ; Alkoxy group ; Phase diagram ; Chemical polarity ; Chemistry ; Alkyl ; Organic chemistry ; Thermodynamics ; Microstructure ; Liquid crystalline Liquid Crystal Research Advancements ; Photonic Crystals and Applications ; Photochemistry and Electron Transfer Studies
Authors: Joaquín Marchán-García | Eduardo Buxaderas | Dante Nicolás Stratico | Victoria Richmond | Valéria Cavallaro | Ana Paula Murray | Gabriel Radivoy | Yanina Moglie
Source: Bioorganic Chemistry (article, 2023-12-07)
Field: Chemistry — Organic Chemistry

Green approach to the synthesis of α-aminophosphonate-tetrahydroisoquinoline hybrids and their anti-cholinesterase activity Chemistry ; Tetrahydroisoquinoline ; Butyrylcholinesterase ; Cholinesterase ; ADME ; Stereochemistry ; Active site ; Combinatorial chemistry ; In vitro ; Enzyme ; Acetylcholinesterase ; Aché ; Organic chemistry ; Biochemistry ; Pharmacology Organophosphorus compounds synthesis ; Cholinesterase and Neurodegenerative Diseases ; Chemical synthesis and alkaloids
Authors: Corentin Poidevin | Gwenhaël Duplaix-Rata | Karine Costuas | Arnaud Fihey
Source: The Journal of Chemical Physics (article, 2023-02-02)
Field: Materials Science — Materials Chemistry

Evaluation of tight-binding DFT performance for the description of organic photochromes properties Photochromic molecules are widely studied and developed for their many potential applications. To optimize the required properties through theoretical models, a considerable chemical space is to be explored, and their environment in devices is to be accounted for.. To this end, cheap and reliable computational methods can be powerful tools to steer synthetic developments. As ab initio methods remain costly for extensive studies (in terms of the size of the system and/or number of molecules), semiempirical methods such as density functional tight-binding (TB) could offer a good compromise between accuracy computational cost. However, these approaches necessitate benchmarking on the families of compounds of interest. Thus, the aim of the present study is to evaluate the accuracy of several key features calculated with TB methods (DFTB2, DFTB3, GFN2-xTB, and LC-DFTB2) for three sets of photochromic organic molecules: azobenzene (AZO), norbornadiene/quadricyclane (NBD/QC), and dithienylethene (DTE) derivatives. The features considered here are the optimized geometries, the difference in energy between the two isomers (ΔE), and of the energies of the first relevant excited states. All the TB results are compared to those obtained with DFT methods and state-of-the-art electronic structure calculation methods: DLPNO-CCSD(T) for ground states and DLPNO-STEOM-CCSD for excited states. Our results show that, overall, DFTB3 is the TB method leading to the best results for the geometries and the ΔE values and can be used alone for these purposes for NBD/QC and DTE derivatives. Single point calculations at the r2SCAN-3c level using TB geometries allow circumventing the deficiencies of the TB methods in the AZO series. For electronic transition calculations, the range separated LC-DFTB2 method is the most accurate TB method tested for AZO and NBD/QC derivatives, in close agreement with the reference. Excited state ; Photochromism ; Density functional theory ; Computational chemistry ; Ab initio ; Molecule ; Chemistry ; Computer science ; Materials science ; Nanotechnology ; Physics ; Atomic physics ; Organic chemistry Photochromic and Fluorescence Chemistry ; Photochemistry and Electron Transfer Studies ; Organic Chemistry Cycloaddition Reactions
Authors: Eugene B. Postnikov | Michał Wasiak | M. Bartoszek | Justyna Polak | Andrey Zyubin | Anastasia I. Lavrova | Mirosław Chorążewski
Source: Molecules (review, 2023-09-03)
Field: Chemistry — Physical and Theoretical Chemistry

Accessing Properties of Molecular Compounds Involved in Cellular Metabolic Processes with Electron Paramagnetic Resonance, Raman Spectroscopy, and Differential Scanning Calorimetry In this work, we review some physical methods of macroscopic experiments, which have been recently argued to be promising for the acquisition of valuable characteristics of biomolecular structures and interactions. The methods we focused on are electron paramagnetic resonance spectroscopy, Raman spectroscopy, and differential scanning calorimetry. They were chosen since it can be shown that they are able to provide a mutually complementary picture of the composition of cellular envelopes (with special attention paid to mycobacteria), transitions between their molecular patterning, and the response to biologically active substances (reactive oxygen species and their antagonists-antioxidants-as considered in our case study). Electron paramagnetic resonance spectroscopy ; Differential scanning calorimetry ; Raman spectroscopy ; Electron paramagnetic resonance ; Nuclear magnetic resonance ; Chemistry ; Resonance Raman spectroscopy ; Spectroscopy ; Nuclear magnetic resonance spectroscopy ; Materials science ; Physics ; Optics thermodynamics and calorimetric analyses ; Electron Spin Resonance Studies ; Free Radicals and Antioxidants
Authors: Daniel Solis-Rios | Luis Jesús Villarreal-Gómez | C. Goyes | Faruk Fonthal | José Manuel Cornejo‐Bravo | María Berenice Fong-Mata | Jorge Mario Calderón Arenas | Harold Alberto Martínez Rincón | David A. Mejía
Source: Micromachines (article, 2023-07-12)
Field: Materials Science — Biomaterials

A Neural Network Approach to Reducing the Costs of Parameter-Setting in the Production of Polyethylene Oxide Nanofibers Nanofibers, which are formed by the electrospinning process, are used in a variety of applications. For this purpose, a specific diameter suited for each application is required, which is achieved by varying a set of parameters. This parameter adjustment process is empirical and works by trial and error, causing high input costs and wasting time and financial resources. In this work, an artificial neural network model is presented to predict the diameter of polyethylene nanofibers, based on the adjustment of 15 parameters. The model was trained from 105 records from data obtained from the literature and was then validated with nine nanofibers that were obtained and measured in the laboratory. The average error between the actual results was 2.29%. This result differs from those taken in an evaluation of the dataset. Therefore, the importance of increasing the dataset and the validation using independent data is highlighted. Nanofiber ; Artificial neural network ; Polyethylene oxide ; Process (computing) ; Computer science ; Process variable ; Materials science ; Process engineering ; Biological system ; Engineering ; Machine learning ; Nanotechnology ; Composite material Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Michael D. Vander Wal | Ryan G. McClarren | Kelli Humbird
Source: IEEE Transactions on Plasma Science (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Transfer Learning of High-Fidelity Opacity Spectra in Autoencoders and Surrogate Models Simulations of high energy density physics are expensive, largely in part for the need to produce nonlocal thermodynamic equilibrium opacities. High-fidelity spectra may reveal new physics in the simulations not seen with low-fidelity spectra, but the cost of these simulations also scales with the level of fidelity of the opacities being used. Neural networks are capable of reproducing these spectra, but neural networks need data to train them, which limits the level of fidelity of the training data. This article demonstrates that it is possible to reproduce high-fidelity spectra with median errors in the realm of 3%–4% using as few as 50 samples of high-fidelity Krypton data by performing transfer learning on a neural network trained on many times more low-fidelity data. Fidelity ; Opacity ; Spectral line ; Artificial neural network ; Computer science ; High fidelity ; Transfer of learning ; Artificial intelligence ; Physics ; Statistical physics ; Machine learning ; Pattern recognition (psychology) ; Optics ; Acoustics ; Quantum mechanics Machine Learning in Materials Science ; Model Reduction and Neural Networks ; Gaussian Processes and Bayesian Inference
Authors: Güneş Kibar | Subhadeep Dutta | Kaushal Rege | O. Berk Usta
Source: Nanomedicine Nanotechnology Biology and Medicine (article, 2023-01-06)
Field: Materials Science — Biomaterials

Evaluation of drug carrier hepatotoxicity using primary cell culture models Hepatocyte ; Albumin ; Drug ; IC50 ; Urea ; Chemistry ; Pharmacology ; Hep G2 ; Cytotoxicity ; In vitro ; Medicine ; Biochemistry Nanoparticle-Based Drug Delivery ; Liver physiology and pathology ; 3D Printing in Biomedical Research
Authors: G. Anand | Swarnava Ghosh | Markus Eisenbach
Source: High Entropy Alloys & Materials (article, 2023-05-18)
Field: Materials Science — Materials Chemistry

Order Parameter Engineering for Random Systems Supercell ; Scalar (mathematics) ; Context (archaeology) ; Statistical physics ; Scheme (mathematics) ; Computer science ; Range (aeronautics) ; Algorithm ; Applied mathematics ; Materials science ; Mathematics ; Physics ; Mathematical analysis ; Geology ; Geometry Nuclear Materials and Properties ; nanoparticles nucleation surface interactions ; Advanced Chemical Physics Studies
Authors: Haoyu Zhang | Shuo Zhang | Shuai Zhang | Xuejia Liu | Xiaoxi Wu | Siqian Zhang | Ge Zhou
Source: Crystals (article, 2023-02-21)
Field: Materials Science — Materials Chemistry

High Temperature Deformation Behavior of Near-β Titanium Alloy Ti-3Al-6Cr-5V-5Mo at α + β and β Phase Fields Most near-β titanium alloy structural components should be plastically deformed at high temperatures. Inappropriate high-temperature deformed processes can lead to macro-defects and abnormally coarse grains. Ti-3Al-6Cr-5V-5Mo alloy is a near-β titanium alloy with the potential application. The available information on the high-temperature deformation behavior of the alloy is limited. To provide guidance for the actual hot working of the alloy, the flow stress behavior and processing map at α + β phase field and β phase field were studied, respectively. Based on the experimental data obtained from hot compressing simulations at the range of temperature from 700 °C to 820 °C and at the range of strain rate from 0.001 s−1 to 10 s−1, the constitutive models, as well as the processing map, were obtained. For the constitutive models at the α + β phase field and β phase field, the correlated coefficients between actual stress and predicted stress are 0.986 and 0.983, and the predictive mean relative errors are 2.7% and 4.1%. The verification of constitutive models demonstrates that constitutive equations can predict flow stress well. An instability region in the range of temperature from 700 °C to 780 °C and the range of strain rates from 0.08 s−1 to 10 s−1, as well as a suitable region for thermomechanical processing in the range of temperature from 790 °C to 800 °C and the range of strain rates from 0.001 s−1 to 0.007 s−1, was predicted by the processing map and confirmed by the hot-deformed microstructural verification. After the deformation at 790 °C/0.001 s−1, the maximum number of dynamic recrystallization grains and the minimum average grain size of 17 μm were obtained, which is consistent with the high power-dissipation coefficient region predicted by the processing map. Flow stress ; Materials science ; Constitutive equation ; Titanium alloy ; Alloy ; Strain rate ; Deformation (meteorology) ; Atmospheric temperature range ; Stress (linguistics) ; Metallurgy ; Hot working ; Phase (matter) ; Composite material ; Thermodynamics ; Finite element method ; Physics Titanium Alloys Microstructure and Properties ; Metallurgy and Material Forming ; Intermetallics and Advanced Alloy Properties