jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhou Cui | Baisheng Sa | Kan‐Hao Xue | Yinggan Zhang | Rui Xiong | Cuilian Wen | Xiangshui Miao | Zhimei Sun
Source: Nanoscale (article, 2023-12-05)
Field: Materials Science — Materials Chemistry

Magnetic-ferroelectric synergic control of multilevel conducting states in van der Waals multiferroic tunnel junctions towards in-memory computing van der Waals (vdW) multiferroic tunnel junctions (MFTJs) based on two-dimensional materials have gained significant interest due to their potential applications in next-generation data storage and in-memory computing devices. In this study, we construct vdW MFTJs by employing monolayer Mn<sub>2</sub>Se<sub>3</sub> as the spin-filter tunnel barrier, TiTe<sub>2</sub> as the electrodes and In<sub>2</sub>S<sub>3</sub> as the tunnel barrier to investigate the spin transport properties based on first-principles quantum transport calculations. It is highlighted that apparent tunneling magnetoresistance (TMR) and tunneling electroresistance (TER) effects with a maximum TMR ratio of 6237% and TER ratio of 1771% can be realized by using bilayer In<sub>2</sub>S<sub>3</sub> as the tunnel barrier under finite bias. Furthermore, the physical origin of the distinguished TMR and TER effects is unraveled from the <i>k</i><sub>||</sub>-resolved transmission spectra and spin-dependent projected local density of states analysis. Interestingly, four distinguishable conductance states reveal the implementation of four-state nonvolatile data storage using one MFTJ unit. More importantly, in-memory logic computing and multilevel data storage can be achieved at the same time by magnetic switching and electrical control, respectively. These results shed light on vdW MFTJs in the applications of in-memory computing as well as multilevel data storage devices. Multiferroics ; van der Waals force ; Ferroelectricity ; Condensed matter physics ; Materials science ; Nanotechnology ; Physics ; Optoelectronics ; Quantum mechanics ; Molecule 2D Materials and Applications ; Advanced Memory and Neural Computing ; Perovskite Materials and Applications
Authors: Radoslav Z. Pavlović | Simon A. Egner | Liam C. Palmer | Samuel I. Stupp
Source: Journal of Polymer Science (article, 2023-04-07)
Field: Materials Science — Biomaterials

Supramolecular polymers: Dynamic assemblies of “dancing” monomers Abstract The objective of this perspective on supramolecular polymers is to highlight how their dynamic nature based on noncovalent bonding among monomers can have a profound impact on their functions. We focus here on peptide amphiphile supramolecular polymers developed in our laboratory and use recent results on their dynamic behavior to reflect on the exciting functions that might emerge in these systems. We are greatly motivated by recent results that demonstrate unprecedented bioactivity in supramolecular polymers to address the enormous scientific challenge of finding strategies to reverse paralysis caused by traumatic injuries or disease. We suggest that future opportunities exist for novel functions in supramolecular polymers by tuning dynamic behavior through the chemical design of monomers, and also by gaining an understanding of the precise spatiotemporal mechanisms linked to supramolecular motion in these emerging polymers. Supramolecular chemistry ; Supramolecular polymers ; Monomer ; Polymer ; Nanotechnology ; Amphiphile ; Materials science ; Non-covalent interactions ; Polymer science ; Chemistry ; Molecule ; Copolymer ; Organic chemistry ; Hydrogen bond Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Luminescence and Fluorescent Materials
Authors: Ruijie Song | Yan Chen | Shanjun Chen | Jingyi Zhang | Zaifa Shi
Source: Physica Scripta (article, 2023-10-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

First-principles investigation of the ultra-wide band gap halides perovskite XBeF<sub>3</sub> (X = Na, K) with pressure effects Abstract Based on the first-principles and quasi-harmonic Debye model, the structure, electronic, optical and thermodynamic properties of XBeF 3 (X = Na, K) crystals at 0 ∼ 30 GPa are systematically investigated for the first time. The lattice constant, elastic constants, and bulk modulus of NaBeF 3 and KBeF 3 crystals are calculated under zero temperature and zero pressure, which are consistent with the literature values. The studies of electronic properties show that the ultra-wide band gaps of NaBeF 3 and KBeF 3 crystals at 0 GPa are 7.096 eV and 7.720 eV, respectively. Their band gaps increase with increasing pressure, while their type is indirect without the influence of pressure. Besides, the band structure of XBeF 3 crystals at 0 ∼ 30 GPa is calculated by HSE06 functional. The variation of the XBeF 3 band gap calculated by the HSE06 function with pressure is consistent with the trend of GGA functional. Additionally, the optical properties including reflectivity, absorption coefficient, complex refractive index, dielectric function and conductivity of NaBeF 3 and KBeF 3 crystals from 0 to 30 GPa have been comprehensively investigated. Using the quasi-harmonic Debye model, the relative volume, expansion coefficient, Debye temperature and heat capacity effect with pressures and temperatures of NaBeF 3 and KBeF 3 at 0 ∼ 30 GPa are also researched. The Debye temperatures of NaBeF 3 and KBeF 3 at 300 K are calculated to be 656.38 K and 602.6 K respectively. At relatively high temperature, the heat capacity at constant volume gradually approaches the Dulong-Petit limit. The results in this paper show that NaBeF 3 and KBeF 3 crystals may be used in the fields of lens materials and window materials in the deep ultraviolet range. Additionally, the ultra-wide band gap characteristics of NaBeF 3 and KBeF 3 enable them to be useful as highly insulating layers and high-voltage capacitors. Debye model ; Materials science ; Band gap ; Bulk modulus ; Lattice constant ; Dielectric ; Heat capacity ; Condensed matter physics ; Thermal expansion ; Debye ; Direct and indirect band gaps ; Refractive index ; Perovskite (structure) ; Optical conductivity ; Thermodynamics ; Optics ; Chemistry ; Diffraction ; Crystallography ; Physics ; Optoelectronics Heusler alloys: electronic and magnetic properties ; Thermal Expansion and Ionic Conductivity ; Crystal Structures and Properties
Authors: Huriye Ercan | Ulrike Resch | Felicia Hsu | Goran Mitulović | Andrea Bileck | Christopher Gerner | Jae‐Won Yang | Margarethe Geiger | Ingrid Miller | Maria Zellner
Source: Cells (article, 2023-02-26)
Field: Chemistry — Spectroscopy

A Practical and Analytical Comparative Study of Gel-Based Top-Down and Gel-Free Bottom-Up Proteomics Including Unbiased Proteoform Detection Proteomics is an indispensable analytical technique to study the dynamic functioning of biological systems via different proteins and their proteoforms. In recent years, bottom-up shotgun has become more popular than gel-based top-down proteomics. The current study examined the qualitative and quantitative performance of these two fundamentally different methodologies by the parallel measurement of six technical and three biological replicates of the human prostate carcinoma cell line DU145 using its two most common standard techniques, label-free shotgun and two-dimensional differential gel electrophoresis (2D-DIGE). The analytical strengths and limitations were explored, finally focusing on the unbiased detection of proteoforms, exemplified by discovering a prostate cancer-related cleavage product of pyruvate kinase M2. Label-free shotgun proteomics quickly yields an annotated proteome but with reduced robustness, as determined by three times higher technical variation compared to 2D-DIGE. At a glance, only 2D-DIGE top-down analysis provided valuable, direct stoichiometric qualitative and quantitative information from proteins to their proteoforms, even with unexpected post-translational modifications, such as proteolytic cleavage and phosphorylation. However, the 2D-DIGE technology required almost 20 times as much time per protein/proteoform characterization with more manual work. Ultimately, this work should expose both techniques' orthogonality with their different contents of data output to elucidate biological questions. Proteomics ; Computer science ; Computational biology ; Chemistry ; Biology ; Biochemistry ; Gene Advanced Proteomics Techniques and Applications ; Glycosylation and Glycoproteins Research ; Advanced Biosensing Techniques and Applications
Authors: Siyuan Chen | Adam J. Thompson | Tim Dodwell | Stephen R. Hallett | Jonathan P.-H. Belnoue
Source: Materials & Design (article, 2023-05-05)
Field: Materials Science — Polymers and Plastics

Fast optimisation of the formability of dry fabric preforms: A Bayesian approach A new framework for optimising the process of forming dry textile materials using finite element (FE) analysis and Gaussian Process (GP) regression is explored in this work. FE models were generated to simulate the double diaphragm forming process of non-crimp fabric over a hemisphere tool. A GP emulator was developed to regress the dataset generated by FE model, then used to optimise the forming process. Importantly the FE simulations can capture the formation of wrinkles during the process under different forming configurations and boundary conditions. Rigid blocks (risers) were introduced to the forming process to affect the defects generation by controlling the block positions. Several indices abstracted from FE output files were used to assess the wrinkle level of the forming simulations and compared, as the model output. A small dataset was generated by Latin hypercubic sampling (LHS) to train an initial GP surrogate model. Then, the prediction error of the model was reduced to an acceptable level (<10 %) through a Bayesian active learning method. The trained surrogate model was then used to optimise a forming process using only tens of simulations, rather than hundreds or even thousands, as required by traditional optimisation methods. Formability ; Forming processes ; Materials science ; Gaussian process ; Surrogate model ; Crimp ; Process (computing) ; Kriging ; Finite element method ; Parametric statistics ; Bayesian optimization ; Computer science ; Gaussian ; Artificial intelligence ; Structural engineering ; Machine learning ; Composite material ; Mathematics ; Engineering ; Statistics Textile materials and evaluations ; Advanced Multi-Objective Optimization Algorithms ; Industrial Vision Systems and Defect Detection
Authors: Yolanda Rusconi | Massimo Christian D’Alterio | Claudio De Rosa | Yiye Lu | Sarah M. Severson | Geoffrey W. Coates | Giovanni Talarico
Source: ACS Catalysis (article, 2023-12-18)
Field: Materials Science — Biomaterials

Mechanism of Alternating Poly(lactic-<i>co</i>-glycolic acid) Formation by Polymerization of (<i>S</i>)- and (<i>R</i>)-3-Methyl Glycolide Using an Enantiopure Aluminum Complex The mechanism(s) of alternating PLGA synthesis by ring-opening polymerization of (<i>S</i>)- and (<i>R</i>)-3-methyl glycolide promoted by enantiopure aluminum complexes have been rationalized by density functional theory (DFT) calculations. The high regioselectivity of the (<i>S</i>)-MeG polymerization is obtained by repetitive ring opening at the glycolyl site by the (<i>R</i>)-catalyst whereas a lower regioselectivity is predicted by the ROP of (<i>R</i>)-MeG. The behavior of the two monomers is rationalized by unveiling the active site fluxionality of the enantiopure catalyst, identifying the rate-limiting steps that encode a preference at the glycolyl site versus the lactyl site, and revealing selection of the opposite monomer enantioface. The microstructure of the PLGA copolymers is predicted by considering the influence of the configuration of the last inserted unit. The identification of the preferred mechanistic paths may allow for a targeted catalyst design to enhance control of the polymer microstructures. Enantiopure drug ; Regioselectivity ; Polymerization ; Monomer ; Chemistry ; Glycolic acid ; Ring-opening polymerization ; Catalysis ; Stereochemistry ; Polymer chemistry ; Polymer ; Combinatorial chemistry ; Organic chemistry ; Lactic acid ; Enantioselective synthesis biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Polyoxometalates: Synthesis and Applications
Authors: Wenxi Li | Hemant Sharma | Péter Kenesei | Sidharth Ravi | Hüseyin Şehitoğlu | Ashley Bucsek
Source: Journal of materials research/Pratt's guide to venture capital sources (article, 2023-01-14)
Field: Materials Science — Materials Chemistry

Resolving intragranular stress fields in plastically deformed titanium using point-focused high-energy diffraction microscopy Abstract The response of a polycrystalline material to a mechanical load depends not only on the response of each individual grain, but also on the interaction with its neighbors. These interactions lead to local, intragranular stress concentrations that often dictate the initiation of plastic deformation and consequently the macroscopic stress–strain behavior. However, very few experimental studies have quantified intragranular stresses across bulk, three-dimensional volumes. In this work, a synchrotron X-ray diffraction technique called point-focused high-energy diffraction microscopy (pf-HEDM) is used to characterize intragranular deformation across a bulk, plastically deformed, polycrystalline titanium specimen. The results reveal the heterogenous stress distributions within individual grains and across grain boundaries, a stress concentration between a low and high Schmid factor grain pair, and a stress gradient near an extension twinning boundary. This work demonstrates the potential for the future use of pf-HEDM for understanding the local deformation associated with networks of grains and informing mesoscale models. Graphical abstract Materials science ; Grain boundary ; Crystallite ; Crystal twinning ; Diffraction ; Deformation (meteorology) ; Synchrotron ; Stress (linguistics) ; Crystallography ; Plasticity ; Composite material ; Metallurgy ; Microstructure ; Optics ; Physics ; Chemistry Microstructure and mechanical properties ; Microstructure and Mechanical Properties of Steels ; Metal and Thin Film Mechanics
Authors: Yueshuai Xu | Guanshi Ren | Dianqi Zhang | Lishui Sun | Yingjie Zhao
Source: Chinese Journal of Chemistry (article, 2023-07-27)
Field: Materials Science — Materials Chemistry

Fully Conjugated Covalent Organic Frameworks: Synthesis, Structures and Applications<sup>†</sup> Comprehensive Summary This review presents a comprehensive examination of fully conjugated covalent organic frameworks (COFs), which constitute an emerging class of porous materials with immense potential for diverse applications. This article focuses on diversified fully conjugated COFs, including sp 2 carbon‐carbon linkages, pyrazine linkages, benzobisoxazole linkages, dioxin linkages, β‐aminoalkenone linkages, etc . The synthesis techniques and structural attributes of these COFs are expounded upon in great detail, along with their potential applications in various fields. The review thus provides a valuable resource for researchers keen on delving into the synthesis and applications of fully conjugated COFs, thereby highlighting their potential for developing novel functional materials with distinctive properties. Conjugated system ; Chemistry ; Nanotechnology ; Covalent bond ; Carbon fibers ; Resource (disambiguation) ; Organic chemistry ; Computer science ; Polymer ; Materials science ; Composite number Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Junho Park | Fengchao Yu | James Fulcher | Sarah Williams | Kristin Engbrecht | Ronald Moore | Gérémy Clair | Vladislav Petyuk | Alexey I. Nesvizhskii | Ying Zhu
Source: Analytical Chemistry (article, 2023-01-13)
Field: Chemistry — Spectroscopy

Evaluating Linear Ion Trap for MS3-Based Multiplexed Single-Cell Proteomics There is a growing demand to develop high-throughput and high-sensitivity mass spectrometry methods for single-cell proteomics. The commonly used isobaric labeling-based multiplexed single-cell proteomics approach suffers from distorted protein quantification due to co-isolated interfering ions during MS/MS fragmentation, also known as ratio compression. We reasoned that the use of MS3-based quantification could mitigate ratio compression and provide better quantification. However, previous studies indicated reduced proteome coverages in the MS3 method, likely due to long duty cycle time and ion losses during multilevel ion selection and fragmentation. Herein, we described an improved MS acquisition method for MS3-based single-cell proteomics by employing a linear ion trap to measure reporter ions. We demonstrated that linear ion trap can increase the proteome coverages for single-cell-level peptides with even higher gain obtained via the MS3 method. The optimized real-time search MS3 method was further applied to study the immune activation of single macrophages. Among a total of 126 single cells studied, over 1200 and 1000 proteins were quantifiable when at least 50 and 75% nonmissing data were required, respectively. Our evaluation also revealed several limitations of the low-resolution ion trap detector for multiplexed single-cell proteomics and suggested experimental solutions to minimize their impacts on single-cell analysis. Chemistry ; Ion trap ; Quadrupole ion trap ; Proteomics ; Quantitative proteomics ; Proteome ; Mass spectrometry ; Fragmentation (computing) ; Chromatography ; Analytical Chemistry (journal) ; Biochemistry ; Computer science Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Single-cell and spatial transcriptomics
Authors: Sanju Tanwar | Aditi Sharma | Dhirendra Mathur
Source: Beilstein Journal of Nanotechnology (article, 2023-06-09)
Field: Materials Science — Materials Chemistry

A graphene quantum dots–glassy carbon electrode-based electrochemical sensor for monitoring malathion Graphene quantum dots (GQDs) were made via a hydrothermal process with glucose as a precursor undergoing carbonization. Different spectroscopic techniques were used to analyze the optical characteristics of GQDs, including UV-visible, photoluminescence, FTIR, and Raman spectroscopy. Atomic force microscopy, transmission electron microscopy, and X-ray diffraction were used to characterize the morphological and structural properties of GQDs. An electrochemical sensor was developed by drop casting GQDs on a glassy carbon electrode (GCE). The sensor detects the organophosphate pesticide malathion in a selective and sensitive manner. Using cyclic voltammetry, the sensor's oxidation-reduction behavior was investigated. Electrochemical impedance spectroscopy was conducted to study the electrochemical properties of the modified the GQDs/GCE working electrode, which showed excellent charge transfer properties. We measured malathion in varying concentrations between 1 to 30 µM using differential pulse voltammetry, which resulted in a limit of detection of 0.62 nM. GQDs can thus be used to develop electrochemical sensors for the detection of pesticides in water. Graphene ; Materials science ; Cyclic voltammetry ; Dielectric spectroscopy ; Quantum dot ; Differential pulse voltammetry ; Raman spectroscopy ; Electrochemical gas sensor ; Fourier transform infrared spectroscopy ; Analytical Chemistry (journal) ; Electrode ; Electrochemistry ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Optics Carbon and Quantum Dots Applications ; Quantum Dots Synthesis And Properties ; Electrochemical sensors and biosensors
Authors: J. R. Durig | Maurizio Calcagni | Johanna Buschmann
Source: Materials Today Bio (review, 2023-08-02)
Field: Materials Science — Biomaterials

Transition metals in angiogenesis – A narrative review The aim of this paper is to offer a narrative review of the literature regarding the influence of transition metals on angiogenesis, excluding lanthanides and actinides. To our knowledge there are not any reviews up to date offering such a summary, which inclined us to write this paper. Angiogenesis describes the process of blood vessel formation, which is an essential requirement for human growth and development. When the complex interplay between pro- and antiangiogenic mediators falls out of balance, angiogenesis can quickly become harmful. As it is so fundamental, both its inhibition and enhancement take part in various diseases, making it a target for therapeutic treatments. Current methods come with limitations, therefore, novel agents are constantly being researched, with metal agents offering promising results. Various transition metals have already been investigated in-depth, with studies indicating both pro- and antiangiogenic properties, respectively. The transition metals are being applied in various formulations, such as nanoparticles, complexes, or scaffold materials. Albeit the increasing attention this field is receiving, there remain many unanswered questions, mostly regarding the molecular mechanisms behind the observed effects. Notably, approximately half of all the transition metals have not yet been investigated regarding potential angiogenic effects. Considering the promising results which have already been established, it should be of great interest to begin investigating the remaining elements whilst also further analyzing the established effects. Angiogenesis ; Narrative ; Transition (genetics) ; Narrative review ; Nanotechnology ; Process (computing) ; Biochemical engineering ; Chemistry ; Computer science ; Materials science ; Medicine ; Engineering ; Cancer research ; Intensive care medicine ; Biochemistry ; Literature ; Art Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; Cell Adhesion Molecules Research
Authors: Abdullah Al Saad | Carlos J. Martinez | Rodney W. Trice
Source: International Journal of Ceramic Engineering & Science (review, 2023-01-23)
Field: Materials Science — Materials Chemistry

Radiation heat transfer during hypersonic flight: A review of emissivity measurement and enhancement approaches of ultra‐high temperature ceramics Abstract Emissivity as a function of wavelength, direction, and temperature correlates to a material's efficiency in radiating thermal energy. Knowledge of emissivity is essential for designing and developing radiation‐cooled thermal protective systems for hypersonic applications. It is desirable to achieve a high emissivity (with a value close to 1) to maximize heat radiation from a hot surface of a hypersonic vehicle's leading edge during atmospheric re‐entry. With the goal of providing the hypersonic materials community with this necessary knowledge, this article offers a basic understanding of thermal radiation, methods for measuring emissivity at high temperatures, and a comprehensive overview of the emissivity of ultra‐high temperature ceramics. Emissivity ; Hypersonic speed ; Low emissivity ; Materials science ; Thermal radiation ; Heat transfer ; Radiation ; Thermal ; Hypersonic flight ; Ceramic ; Thermal protection ; Environmental science ; Aerospace engineering ; Optics ; Meteorology ; Physics ; Engineering ; Mechanics ; Composite material ; Thermodynamics Nuclear materials and radiation effects ; Gas Dynamics and Kinetic Theory ; Advanced ceramic materials synthesis
Authors: Lan Li | Xusheng Wang | Haixiong Liu | Sa-Sa Xia | Zhi Chen | Jinhua Ye
Source: Journal of Catalysis (article, 2023-12-09)
Field: Chemistry — Inorganic Chemistry

Fine-tuning metal nodes accessibility of metal-organic frameworks for boosting net photocatalytic H2O2 production Photocatalysis ; Chemistry ; Metal-organic framework ; Metal ; Yield (engineering) ; Boosting (machine learning) ; Photochemistry ; Catalysis ; Chemical engineering ; Materials science ; Organic chemistry ; Composite material ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; Covalent Organic Framework Applications