jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Muhammad Usman | Mohd Yusuf Khan | Tanzila Anjum | Asim Laeeq Khan | Bosirul Hoque | Aasif Helal | Abbas Saeed Hakeem | Bassem A. Al‐Maythalony
Source: Membranes (article, 2022-10-27)
Field: Chemistry — Inorganic Chemistry

Controlled Covalent Functionalization of ZIF-90 for Selective CO2 Capture &amp; Separation Mixed Matrix Membranes (MMM) with enhanced selectivity and permeability are preferred for gas separations. The porous metal-organic frameworks (MOFs) materials incorporated in them play a crucial part in improving the performance of MMM. In this study, Zeolitic imidazolate frameworks (ZIF-90) are selected to fabricate Polyetherimide (PEI) MMMs owing to their lucrative structural and chemical properties. This work reports new controlled post-synthetic modifications of ZIF-90 (50-PSM-ZIF-90) with ethanolamine to control the diffusion and uptake of CO2. Physical and chemical properties of ZIF-90, such as stability and presence of aldehyde functionality in the imidazolate linker, allow for easy modulation of the ZIF-90 pores and window size to tune the gas transport properties across ZIF-90-based membranes. Effects of these materials were investigated on the performance of MMMs and compared with pure PEI membranes. Performance of the MMMs was evaluated in terms of permeability of different gases and selective separation of CO2 and H2 gas. Results presented that the permeability of all membranes was in the following order, i.e., P(H2) > P(CO2) > P(O2) > P(CH4) > P(C2H6) > P(C3H8) > P(N2), demonstrating that kinetic gas diffusion is the predominant gas transport mode in these membranes. Among all the membranes, permeability of pure PEI membrane was highest for all gases due to the uniform porous morphology. The pure PEI membrane showed highest permeability of H2, which is 486.5 Barrer, followed by 49 Barrer for O2, 29 Barrer for N2, 142 Barrer for CO2, 41 Barrer for CH4, 40 Barrer for C2H6 and 39.6 Barrer for C3H8. Results also confirm the superiority of controlled PSM-ZIF-90-PEI membrane over the pure PEI and ZIF-90-PEI membranes in CO2 and H2 separation performance. The 50-PSM-ZIF-90 PEI membrane exhibited a 20% increase in CO2 separation from methane and a 26% increase over nitrogen compared to the ZIF-90-PEI membrane. The 50-PSM-ZIF-90 PEI membrane showed 15% more H2/O2 separation and 9% more H2/CH4 separation than ZIF-90 PEI membrane. Overall, this study represents the role of controlled PSM in enhancing the property of new materials like ZIF and its application in MMMs fabrication to develop a promising approach for the CO2 capture and separation. Barrer ; Membrane ; Zeolitic imidazolate framework ; Chemical engineering ; Polyetherimide ; Materials science ; Imidazolate ; Gas separation ; Selectivity ; Surface modification ; Porosity ; Facilitated diffusion ; Permeation ; Permeability (electromagnetism) ; Chemistry ; Organic chemistry ; Metal-organic framework ; Polymer ; Adsorption ; Catalysis ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Covalent Organic Framework Applications
Authors: Anton Bochkarev | Yury Lysogorskiy | Christoph Ortner | Gábor Cśanyi | Ralf Drautz
Source: Physical Review Research (article, 2022-11-01)
Field: Materials Science — Materials Chemistry

Multilayer atomic cluster expansion for semilocal interactions Semilocal interactions, induced by collaborative electronic relaxations, are captured by the multilayer extension of the atomic cluster expansion, thereby providing a physically transparent, accurate, and transferable machine-learning interatomic potential. Cluster expansion ; Intuition ; Cluster (spacecraft) ; Atom (system on chip) ; Coupled cluster ; Range (aeronautics) ; Electronic structure ; Relaxation (psychology) ; Chemical physics ; Physics ; Statistical physics ; Atomic physics ; Chemistry ; Materials science ; Molecular physics ; Computational chemistry ; Computer science ; Quantum mechanics ; Molecule Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; X-ray Diffraction in Crystallography
Authors: Rama Oktavian | Raymond G. Schireman | Lawson T. Glasby | Guanming Huang | Federica Zanca | David Fairen‐Jiménez | Michael T. Ruggiero | Peyman Z. Moghadam
Source: ACS Applied Materials & Interfaces (article, 2022-12-14)
Field: Chemistry — Inorganic Chemistry

Computational Characterization of Zr-Oxide MOFs for Adsorption Applications Zr-oxide secondary building units construct metal-organic framework (MOF) materials with excellent gas adsorption properties and high mechanical, thermal, and chemical stability. These attributes have led Zr-oxide MOFs to be well-recognized for a wide range of applications, including gas storage and separation, catalysis, as well as healthcare domain. Here, we report structure search methods within the Cambridge Structural Database (CSD) to create a curated subset of 102 Zr-oxide MOFs synthesized to date, bringing a unique record for all researchers working in this area. For the identified structures, we manually corrected the proton topology of hydroxyl and water molecules on the Zr-oxide nodes and characterized their textural properties, Brunauer-Emmett-Teller (BET) area, and topology. Importantly, we performed systematic periodic density functional theory (DFT) calculations comparing 25 different combinations of basis sets and functionals to calculate framework partial atomic charges for use in gas adsorption simulations. Through experimental verification of CO<sub>2</sub> adsorption in selected Zr-oxide MOFs, we demonstrate the sensitivity of CO<sub>2</sub> adsorption predictions at the Henry's regime to the choice of the DFT method for partial charge calculations. We characterized Zr-MOFs for their CO<sub>2</sub> adsorption performance via high-throughput grand canonical Monte Carlo (GCMC) simulations and revealed how the chemistry of the Zr-oxide node could have a significant impact on CO<sub>2</sub> uptake predictions. We found that the maximum CO<sub>2</sub> uptake is obtained for structures with the heat of adsorption values >25 kJ/mol and the largest cavity diameters of ca. 6-7 Å. Finally, we introduced augmented reality (AR) visualizations as a means to bring adsorption phenomena alive in porous adsorbents and to dynamically explore gas adsorption sites in MOFs. Adsorption ; Oxide ; Materials science ; Density functional theory ; Topology (electrical circuits) ; Molecule ; Characterization (materials science) ; Metal-organic framework ; Physical chemistry ; Nanotechnology ; Computational chemistry ; Chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Zeolite Catalysis and Synthesis
Authors: Steffen Masuch | Philip Gümbel | Nicolaj Kaden | Klaus Dröder
Source: Processes (article, 2022-12-21)
Field: Materials Science — Surfaces, Coatings and Films

Applications and Development of X-ray Inspection Techniques in Battery Cell Production Demand for lithium-ion battery cells (LIB) for electromobility has risen sharply in recent years. In order to continue to serve this growing market, large-scale production capacities require further expansion and the overall effectiveness of processes must be increased. Effectiveness can be significantly optimized through innovative manufacturing technology and by identifying scrap early in the production chain. To enable these two approaches, it is imperative to quantify safety- and function-critical product features in critical manufacturing steps through appropriate measurement techniques. The overview in this paper on quality control in LIB production illustrates the necessity for improved inspection techniques with X-rays to realize a fast, online measurement of inner features in large-scale cell assembly with short cycle times and to visualize inner product-process interactions for the optimization in electrolyte filling. Therefore, two new inspection techniques are presented that contribute to overcoming the aforementioned challenges through the targeted use of X-rays. First, based on the results of previous experiments in which the X-ray beam directions were deliberately varied, a online coordinate measurement of anode-cathode (AC) overhang was developed using a line detector. Second, a new concept and the results of a continuous 2D visualization of the electrolyte filling process are presented, which can be used in the future to optimize this time-critical process step. By using a X-ray-permeable and portable vacuum chamber it is possible to quantify the influence of process parameters on the distribution of the electrolyte in the LIB. Scrap ; Anode ; Battery (electricity) ; Computer science ; Process (computing) ; Process engineering ; Production (economics) ; Production line ; Detector ; Continuous production ; Mechanical engineering ; Automotive engineering ; Materials science ; Engineering ; Physics Electron and X-Ray Spectroscopy Techniques ; Advanced Battery Technologies Research ; Advancements in Battery Materials
Authors: Tomáš Halenkovič | Marion Baillieul | Jan Gutwirth | Petr Němec | Virginie Nazabal
Source: Journal of Materiomics (article, 2022-03-28)
Field: Materials Science — Materials Chemistry

Amorphous Ge-Sb-Se-Te chalcogenide films fabrication for potential environmental sensing and nonlinear photonics Quaternary Ge-Sb-Se-Te chalcogenide thin films were fabricated by rf magnetron sputtering from Ge19Sb17Se64−xTex (x = 5, 10, 15, 20) sputtering targets in order to select appropriate compositions for infrared sensor and optical nonlinear applications. An influence of chemical composition and deposition parameters on the optical properties, structure and wettability was thus studied. The amorphous thin films seem to be constituted by selenide entities that can include tellurium atoms in variable proportion such as [GeSe4−xTex] and [SbSe3−xTex] (x = 0, 1, 2) and Ge(Sb)-Ge(Sb) bonds according to Raman spectroscopy. Contact angle measurements of the thin films showed values of 68–71° for water and their surface energies in the range of ∼36–39 mJ·m−2 seem suitable for surface functionalization required for photonic sensor development. Furthermore, the maximum nonlinearity at the telecom wavelength with respect to the highest figure of merit value was found for the thin film with composition Ge19Sb17Se56Te8 having nonlinear refractive index of 28 × 10−18 m2·W−1. Due to their low optical bandgap energies, they may find their full interest for nonlinear optics in the mid-infrared range. Wide IR transparency in combination with high (non)linear refractive indices make these materials attractive in the field of mid-IR sensing and optical nonlinear devices. Chalcogenide ; Materials science ; Thin film ; Amorphous solid ; Refractive index ; Optoelectronics ; Chalcogenide glass ; Sputter deposition ; Band gap ; Photonics ; Raman spectroscopy ; Infrared ; Sputtering ; Optics ; Nanotechnology Phase-change materials and chalcogenides ; Nonlinear Optical Materials Studies ; Chalcogenide Semiconductor Thin Films
Authors: Shuaixing Li | Jianghua Wu | Binxi Liang | Luhao Liu | Wei Zhang | Nasrullah Wazir | Jian Zhou | Yuwei Liu | Yuefeng Nie | Yufeng Hao | Peng Wang | Lin Wang | Yi Shi | Songlin Li
Source: Chemistry of Materials (article, 2022-01-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Antiferromagnetic α-MnTe: Molten-Salt-Assisted Chemical Vapor Deposition Growth and Magneto-Transport Properties Antiferromagnetic (AF) materials are attracting increasing interest for research in magnetic physics and spintronics. Here, we report a controllable synthesis of room-temperature AF α-MnTe nanocrystals (Néel temperature ∼307 K) via the molten-salt-assisted chemical vapor deposition method. The growth kinetics are investigated regarding the dependence of flake dimension and macroscopic shape on growth time and temperature. The high crystalline quality and atomic structure are confirmed by various crystallographic characterization means. Cryogenic magneto-transport measurements reveal anisotropic magnetoresistance (MR) response and complicated dependence of MR on temperature, owing to the subtle competition among multiple scattering mechanisms of thermally excited magnetic disorders (magnon drag), magnetic transition, and thermally populated lattice phonons. Overall positive MR behavior with two transitions in magnitude is observed when out-of-plane external magnetic field (B) is applied, while a transition from negative to positive MR response is recorded when in-plane B is applied. The rich magnetic transport properties render α-MnTe a promising material for exploiting functional components in magnetic devices. Antiferromagnetism ; Magneto ; Molten salt ; Chemical vapor deposition ; Salt (chemistry) ; Deposition (geology) ; Materials science ; Chemical engineering ; Condensed matter physics ; Chemistry ; Nanotechnology ; Physical chemistry ; Metallurgy ; Geology ; Physics Heusler alloys: electronic and magnetic properties ; 2D Materials and Applications ; Magnetic and transport properties of perovskites and related materials
Authors: Eva Smorodina | Igor D. Diankin | Fei Tao | Rui Qing | Steve Yang | Shuguang Zhang
Source: Scientific Reports (article, 2022-11-22)
Field: Chemistry — Spectroscopy

Structural informatic study of determined and AlphaFold2 predicted molecular structures of 13 human solute carrier transporters and their water-soluble QTY variants Solute carrier transporters are integral membrane proteins, and are important for diverse cellular nutrient transports, metabolism, energy demand, and other vital biological activities. They have recently been implicated in pancreatic cancer and other cancer metastasis, angiogenesis, programmed cell death and proliferation, cell metabolism and chemo-sensitivity. Here we report the study of 13 human solute carrier membrane transporters using the highly accurate AlphaFold2 predictions of 3D protein structures. In the native structures, there are hydrophobic amino acids leucine (L), isoleucine (I), valine (V) and phenylalanine (F) in the transmembrane alpha-helices. These hydrophobic amino acids L, I, V, F are systematically replaced by hydrophilic amino acids glutamine (Q), threonine (T) and tyrosine (Y), thus the QTY code. Therefore, these QTY variant transporters become water-soluble without requiring detergents. We present the superposed structures of these native solute carrier transporters and their water-soluble QTY variants. The superposed structures show remarkable similarity with RMSD ~ 1 Å-< 3 Å despite > 46% protein sequence substitutions in transmembrane alpha-helices. We also show the differences of surface hydrophobicity between the native solute carrier transporters and their QTY variants. Our study may further stimulate designs of water-soluble transmembrane proteins and other aggregated proteins for drug discovery and biotechnological applications. Solute carrier family ; Transmembrane protein ; Transporter ; Amino acid ; Biochemistry ; Transmembrane domain ; Alanine ; Membrane transport protein ; Isoleucine ; Chemistry ; Integral membrane protein ; Valine ; Biology ; Leucine ; Membrane protein ; Membrane ; Gene Mass Spectrometry Techniques and Applications ; Amino Acid Enzymes and Metabolism ; Drug Transport and Resistance Mechanisms
Authors: Zeng-Yu Yang | Yun-Jiang Wang | Alessio Zaccone
Source: Physical review. B./Physical review. B (article, 2022-01-12)
Field: Materials Science — Materials Chemistry

Correlation between vibrational anomalies and emergent anharmonicity of the local potential energy landscape in metallic glasses The boson peak (BP) is a universal feature in the Raman and inelastic scattering spectra of both disordered and crystalline materials. Here, through a set of atomistically resolved characterizations of metallic glasses, we uncover a robust inverse proportionality between the intensity of the boson peak and the activation energy of excitations in the potential energy landscape (PEL). Larger boson peaks are linked with shallower basins and lower activation barriers and, consequently, with emergent anharmonic sectors of the PEL. Numerical evidence from atomistic simulations indicates that THz atomic vibrations contributing the most to the BP in atomic glasses are strongly correlated with such emergent anharmonicity of the PEL, as evidenced through very large values of the atomic- and mode-resolved Gr\"uneisen parameter found for the atomic vibrations that constitute the BP. These results provide a direct bridge between the vibrational spectrum and the topology of the PEL in amorphous solids. Anharmonicity ; Phonon ; Energy landscape ; Condensed matter physics ; Amorphous solid ; Molecular vibration ; Physics ; Boson ; Raman spectroscopy ; Materials science ; Chemistry ; Quantum mechanics ; Thermodynamics ; Crystallography Material Dynamics and Properties ; Glass properties and applications ; Metallic Glasses and Amorphous Alloys
Authors: Kevin Yang | Fengchao Yu | Guo Ci Teo | Vadim Demichev | Markus Ralser | Alexey I. Nesvizhskii
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-10-21)
Field: Chemistry — Spectroscopy

MSBooster: Improving Peptide Identification Rates using Deep Learning-Based Features Abstract Peptide identification in liquid chromatography-tandem mass spectrometry (LC-MS/MS) experiments relies on computational algorithms for matching acquired MS/MS spectra against sequences of candidate peptides using database search tools, such as MSFragger. Here, we present a new tool, MSBooster, for rescoring peptide-to-spectrum matches using additional features incorporating deep learning-based predictions of peptide properties, such as LC retention time, ion mobility, and MS/MS spectra. We demonstrate the utility of MSBooster, in tandem with MSFragger and Percolator, in several different workflows, including nonspecific searches (immunopeptidomics), direct identification of peptides from data independent acquisition data, single-cell proteomics, and data generated on an ion mobility separation-enabled timsTOF MS platform. MSBooster is fast, robust, and fully integrated into the widely used FragPipe computational platform. Tandem mass spectrometry ; Workflow ; Computer science ; Identification (biology) ; Peptide ; Database search engine ; Tandem ; Mass spectrometry ; Proteomics ; Matching (statistics) ; Artificial intelligence ; Deep learning ; Chemistry ; Pattern recognition (psychology) ; Computational biology ; Chromatography ; Search engine ; Materials science ; Biology ; Information retrieval ; Mathematics ; Database ; Biochemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Suresh Venkatesh | Daniel Sturm | Xuyang Lu | Robert J. Lang | Kaushik Sengupta
Source: Advanced Science (article, 2022-07-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Origami Microwave Imaging Array: Metasurface Tiles on a Shape‐Morphing Surface for Reconfigurable Computational Imaging Abstract Origami is the art of paper folding that allows a single flat piece of paper to assume different 3D shapes depending on the fold patterns and the sequence of folding. Using the principles of origami along with computation imaging technique the authors demonstrate a versatile shape‐morphing microwave imaging array with reconfigurable field‐of‐view and scene‐adaptive imaging capability. Microwave/millimeter‐wave based array imaging systems are expected to be the workhorse for sensory perception of future autonomous intelligent systems. The imaging capability of a planar array‐based systems operating in complex scattering conditions have limited field‐of‐view and lack the ability to adaptively reconfigure resolution. To overcome this, here, deviations from planarity and isometry are allowed, and a shape‐morphing computational imaging system is demonstrated. Implemented on a reconfigurable Waterbomb origami surface with 22 active metasurface panels that radiate near‐orthogonal modes across 17–27 GHz, capability to image complex 3D objects in full details minimizing the effects of specular reflections in diffraction‐limited sparse imaging with scene adaptability, reconfigurable cross‐range resolution, and field‐of‐view is demonstrated. Such electromagnetic origami surfaces, through simultaneous surface shape‐morphing ability (potentially with shape‐shifting electronic materials) and electromagnetic field programmability, opens up new avenues for intelligent and robust sensing and imaging systems for a wide range of applications. Morphing ; Computer science ; Planar ; Computer vision ; Artificial intelligence ; Computer graphics (images) Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: David Rosenberger | Kipton Barros | Timothy C. Germann | Nicholas Lubbers
Source: Physical review. E (article, 2022-04-01)
Field: Materials Science — Materials Chemistry

Machine learning of consistent thermodynamic models using automatic differentiation We propose a data-driven method to describe consistent equations of state (EOS) for arbitrary systems. Complex EOS are traditionally obtained by fitting suitable analytical expressions to thermophysical data. A key aspect of EOS is that the relationships between state variables are given by derivatives of the system free energy. In this work, we model the free energy with an artificial neural network and utilize automatic differentiation to directly learn the derivatives of the free energy. We demonstrate this approach on two different systems, the analytic van der Waals EOS and published data for the Lennard-Jones fluid, and we show that it is advantageous over direct learning of thermodynamic properties (i.e., not as derivatives of the free energy but as independent properties), in terms of both accuracy and the exact preservation of the Maxwell relations. Furthermore, the method implicitly provides the free energy of a system without explicit integration. Thermodynamic integration ; van der Waals force ; Equation of state ; Artificial neural network ; Work (physics) ; Energy (signal processing) ; Computer science ; Key (lock) ; Statistical physics ; Van der Waals equation ; State (computer science) ; Experimental data ; Automatic differentiation ; Artificial intelligence ; Thermodynamics ; Physics ; Algorithm ; Mathematics ; Computation ; Quantum mechanics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Phase Equilibria and Thermodynamics
Authors: Cheng Yan | Riccardo Vescovini | Nicholas Fantuzzi
Source: Engineering Analysis with Boundary Elements (article, 2022-11-14)
Field: Materials Science — Materials Chemistry

A neural network-based approach for bending analysis of strain gradient nanoplates Artificial neural network ; Computer science ; Finite element method ; Solver ; Robustness (evolution) ; Inverse problem ; Conjugate gradient method ; Uncertainty quantification ; Applied mathematics ; Hyperparameter ; Stability (learning theory) ; Algorithm ; Mathematical optimization ; Artificial intelligence ; Machine learning ; Mathematics ; Mathematical analysis Nonlocal and gradient elasticity in micro/nano structures ; Composite Structure Analysis and Optimization ; Numerical methods in engineering