jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ye Xiao | Jing Shang | Liang-Zhi Kou | Chun Li
Source: Applied Mathematics and Mechanics (article, 2022-01-27)
Field: Materials Science — Materials Chemistry

Surface deformation-dependent mechanical properties of bending nanowires: an ab initio core-shell model Abstract An ab initio core-shell model is proposed to evaluate the surface effect in bending nanowires, in which the elastic modulus depends on the surface relaxation and deformation induced by external loading. By using first-principles calculations based on the density functional theory (DFT), the surface and bulk properties are calculated for Ag, Pb, and Si nanowires. The obtained theoretical predictions of the effective Young’s modulus of nanowires agree well with the experimental data, which shows that the fixed-fixed nanowire is stiffened and the cantilevered nanowire is softened as the characteristic size of the cross section decreases. Furthermore, the contrastive analysis on the two kinds of nanowires demonstrates that increasing the nanowire aspect ratio would enhance the surface effect. The present results could be helpful for understanding the size effect in nanowires and designing nanobeam-based devices in nanoelectromechanical systems (NEMSs). Nanowire ; Materials science ; Bending ; Shell (structure) ; Deformation (meteorology) ; Ab initio ; Relaxation (psychology) ; Modulus ; Cantilever ; Elastic modulus ; Core (optical fiber) ; Surface (topology) ; Density functional theory ; Composite material ; Nanotechnology ; Computational chemistry ; Geometry ; Chemistry Nonlocal and gradient elasticity in micro/nano structures ; Graphene research and applications ; Microstructure and mechanical properties
Authors: Xudan Dang | Shaojie Shi | Linjun Li | Fei Luo | Zheng Ding
Source: Mathematical Problems in Engineering (article, 2022-07-09)
Field: Materials Science — Ceramics and Composites

Mullite Reinforced SiC/Al2O3 Composites Prepared by Microwave Sintering Based on Green Manufacturing In the preparation process of composites, the implementation of green manufacturing technology has an important impact on improving material properties and preparation efficiency. The adopting of green manufacturing technology not only greatly reduces the energy consumption but also effectively avoids the environmental pollution. Compared with the traditional material preparation process, the material preparation process for green manufacturing is a new concept and idea. Microwave sintering is such an efficient, clean, and pollution-free preparation process, so it is widely used in the field of material preparation. By microwave sintering, the mullite reinforced SiC/Al2O3 composites with different SiC particle size were prepared from the composite powders composed of SiC particles coated with SiO2, by a sol-gel method and Al2O3 particles. The effect of SiC particle size on the microstructure, bulk density, fracture toughness, flexural strength, and thermal shock resistance of SiC/Al2O3 composites was studied. The bulk density, fracture toughness, and flexural strength were evaluated by the Archimedes method, single-side notched beam method, and three-point bending method, respectively. The thermal shock resistance of samples was investigated through the combination of water quenching and three-point bending methods. The results showed that with the increase of SiC particle size, the bulk density, fracture toughness, and flexural strength of samples all increased first and then decreased. The bulk density, fracture toughness, flexural strength, and flexural strength retention of SiC(5 μm)/Al2O3 composites were better than those of other samples, which were 2.06 g/cm3, 1.98 MPa·m1/2, 63 MPa, and 60%, respectively. The better mechanical properties and thermal shock resistance of SiC(5 μm)/Al2O3 composites are due to the formation of bridging mullite whiskers between SiC and Al2O3 particles with large length diameter ratio. Therefore, the unique sintering mechanisms of size coupling effect and local thermal aggregation effect in microwave sintering were discussed. The research results can not only provide reference for the preparation process of mullite reinforced SiC/Al2O3 composites but also for the wide application of microwave sintering technology. Materials science ; Flexural strength ; Mullite ; Composite material ; Sintering ; Fracture toughness ; Thermal shock ; Microstructure ; Composite number ; Particle size ; Environmental pollution ; Ceramic Advanced ceramic materials synthesis ; Advanced materials and composites ; MXene and MAX Phase Materials
Authors: Michael Kern | Sébastien Ferreira-Cerca
Source: Methods in molecular biology (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Differential Translation Activity Analysis Using Bioorthogonal Noncanonical Amino Acid Tagging (BONCAT) in Archaea The study of protein production and degradation in a quantitative and time-dependent manner is a major challenge to better understand cellular physiological response. Among available technologies bioorthogonal noncanonical amino acid tagging (BONCAT) is an efficient approach allowing for time-dependent labeling of proteins through the incorporation of chemically reactive noncanonical amino acids like L-azidohomoalanine (L-AHA). The azide-containing amino-acid derivative enables a highly efficient and specific reaction termed click chemistry, whereby the azide group of the L-AHA reacts with a reactive alkyne derivate, like dibenzocyclooctyne (DBCO) derivatives, using strain-promoted alkyne-azide cycloaddition (SPAAC). Moreover, available DBCO containing reagents are versatile and can be coupled to fluorophore (e.g., Cy7) or affinity tag (e.g., biotin) derivatives, for easy visualization and affinity purification, respectively.Here, we describe a step-by-step BONCAT protocol optimized for the model archaeon Haloferax volcanii , but which is also suitable to harness other biological systems. Finally, we also describe examples of downstream visualization, affinity purification of L-AHA-labeled proteins and differential expression analysis.In conclusion, the following BONCAT protocol expands the available toolkit to explore proteostasis using time-resolved semiquantitative proteomic analysis in archaea . Bioorthogonal chemistry ; Click chemistry ; Chemistry ; Haloferax volcanii ; Amino acid ; Archaea ; Combinatorial chemistry ; Azide ; Biochemistry ; Organic chemistry Click Chemistry and Applications ; Biotin and Related Studies ; Monoclonal and Polyclonal Antibodies Research
Authors: Zherui Guo
Source: International Journal of Impact Engineering (article, 2022-12-16)
Field: Materials Science — Materials Chemistry

Dimensionless parameters for ballistic performance evaluation of ceramic-faced bicomponent targets against sharp-nosed projectiles Projectile ; Ballistic limit ; Dimensionless quantity ; Ceramic ; Conical surface ; Expansive ; Materials science ; Limit (mathematics) ; Range (aeronautics) ; Mechanics ; Metric (unit) ; Ballistic impact ; Work (physics) ; Ballistics ; Structural engineering ; Composite material ; Mathematical analysis ; Engineering ; Mathematics ; Mechanical engineering ; Physics ; Metallurgy ; Compressive strength High-Velocity Impact and Material Behavior ; Electromagnetic Launch and Propulsion Technology ; Laser-Plasma Interactions and Diagnostics
Authors: Radosław Dziuba | Małgorzata Jabłońska | Katarzyna Ławińska | Zofia Wysokińska
Source: Comparative Economic Research Central and Eastern Europe (article, 2022-03-22)
Field: Materials Science — Polymers and Plastics

Overview of EU and Global Conditions for the Transformation of the TCLF Industry on the Way to a Circular and Digital Economy (Case Studies from Poland) The article aims to review the changes that have taken place in the European and global TCLF (Textiles‑Clothing‑Leather‑Footwear) sector over the last decade from the perspective of new requirements of pursuing a circular and, especially in recent years, a digital economy. The paper describes the changes in the components of this industry (formerly called the light industry) in the European Union and the world economy in the context of sustainable development requirements and the effects of climate change. Recent European and global programs mainly aim to achieve the circular economy’s strict requirements, including reducing pressure on natural resources, to achieve climate neutrality by the end of 2050. This positive change for our planet is also supported by the pursuit of the development of the digital economy. Circular economy ; Digital economy ; European union ; Context (archaeology) ; Economy ; Digital transformation ; Clothing industry ; Sustainable development ; Clothing ; World economy ; Business ; Economic system ; Economics ; International trade ; Political science ; Geography Textile materials and evaluations ; Consumer Packaging Perceptions and Trends ; Fashion and Cultural Textiles
Authors: Jakub Vašíček | Dafni Skiadopoulou | Ksenia G. Kuznetsova | Bo Wen | Stefan Johansson | Pål R. Njølstad | Stefan Brückner | Lukas Käll | Marc Vaudel
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-11-24)
Field: Chemistry — Spectroscopy

Finding Haplotypic Signatures in Proteins Abstract The non-random distribution of alleles of common genomic variants produces haplotypes, which are fundamental in medical and population genetic studies. Consequently, protein-coding genes with different co-occurring sets of alleles can encode different amino acid sequences: protein haplotypes. These protein haplotypes are present in biological samples, and detectable by mass spectrometry, but are not accounted for in proteomic searches. Consequently, the impact of haplotypic variation on the results of proteomic searches, and the discoverability of peptides specific to haplotypes remain unknown. Here, we study how common genetic haplotypes influence the proteomic search space and investigate the possibility to match peptides containing multiple amino acid substitutions to a publicly available data set of mass spectra. We found that for 9.96 % of the discoverable amino acid substitutions encoded by common haplotypes, two or more substitutions may co-occur in the same peptide after tryptic digestion of the protein haplotypes. We identified 342 spectra that matched to such multi-variant peptides, and out of the 4,251 amino acid substitutions identified, 6.63 % were covered by multi-variant peptides. However, the evaluation of the reliability of these matches remains challenging, suggesting that refined error rate estimation procedures are needed for such complex proteomic searches. As these become available and the ability to analyze protein haplotypes increases, we anticipate that proteomics will provide new information on the consequences of common variation, across tissues and time. Haplotype ; Genetics ; Biology ; Computational biology ; Amino acid ; Gene ; Proteome ; Allele ; Proteomics Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Shuting Gu | Hongqiao Wang | Xiang Zhou
Source: Journal of Scientific Computing (article, 2022-11-08)
Field: Materials Science — Materials Chemistry

Active Learning for Saddle Point Calculation Hessian matrix ; Saddle point ; Mathematics ; Mathematical optimization ; Function (biology) ; Surrogate model ; Computation ; Algorithm ; Applied mathematics ; Computer science ; Artificial intelligence ; Geometry Machine Learning in Materials Science ; Gaussian Processes and Bayesian Inference ; Protein Structure and Dynamics
Authors: W. Russ Algar | Noureddine Elouazizi | Jaclyn J. Stewart | E. Jane Maxwell | Tanya Tan | Zuxing Zhang | Robin Stoodley | José R. Rodríguez Núñez | Andrea S. Terpstra | Jason G. Wickenden
Source: Journal of Chemical Education (article, 2022-08-10)
Field: Chemistry — Physical and Theoretical Chemistry

The Alchemy Project: A Personalized, Flexible, and Scalable Active Learning Platform to Help Foster Expert-Like Thinking in Chemistry To develop expertise, novice chemistry students require deliberate practice with immediate and thoughtful feedback. Whereas opportunities for practice are often abundant, opportunities for feedback tend to be much scarcer. To address this challenge, we collaborated with students to develop a flexible and scalable online platform called “Alchemy.” Students interact with the software through a series of prompts and multiple-choice questions, receiving targeted feedback at each step. Each student can navigate a scenario differently, influenced by their prior knowledge and misconceptions. In design, scenarios are instructor-created graphs that model their expert-level thought process(es) and teaching experience. This graph format is a distinct and advantageous feature of Alchemy that supports linear, nonlinear, and cyclical progression through a concept or problem. Alchemy-based homework has been assigned in lecture and lab courses, at the sophomore and junior levels, with enrollments ranging from many tens to many hundreds of students. Approximately 80% of students rated Alchemy as very/extremely helpful to their learning, emphasizing the value of the step-by-step process and feedback. Alchemy is discussed in the contexts of other software platforms, its advantages and limitations, lessons learned in its initial deployments, and future directions for its development and usage. Alchemy ; Scalability ; Computer science ; Process (computing) ; Software ; Mathematics education ; Psychology Various Chemistry Research Topics ; Innovative Teaching Methods ; Innovative Teaching and Learning Methods
Authors: Meng Han | Chuwei Zhou | Vadim V. Silberschmidt | Qinsheng Bi
Source: Science and Engineering of Composite Materials (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Multiscale heat conduction and fractal oxidation behaviors of needle-punched carbon/carbon composites Abstract Needle-punched (NP) carbon/carbon composites (CCCs) are widely used in structures re-entering the atmosphere of aerospace, thanks to their excellent mechanical properties. They are easily oxidized at high temperatures with atmospheric oxygen. The oxidation behavior is influenced by the process of heat conduction. In this study, longitudinal and transverse heat conduction in micro- and mesoscale models of CCCs was investigated. It was established that the heat transfer interface of a fiber bundle demonstrated peak-like morphology, while the punching structures of composites slowed down the process of heat conduction. Oxidation behavior of NP CCCs was predicted with a fractional Brownian motion strategy. It was found that the oxidized fiber bundles formed “bamboo shoots” morphology due to different oxidation rates of the matrix and fibers. Stochastic oxidation behavior was successfully described with this fractal strategy. Materials science ; Composite material ; Thermal conduction ; Carbon fibers ; Quenching (fluorescence) ; Composite number Carbon Nanotubes in Composites ; Polymer crystallization and properties ; Thermal properties of materials
Authors: Andong Xiao | Xuefan Xie | Liqiang He | Yang Yang | Yuanchao Ji
Source: Materials (article, 2022-11-07)
Field: Materials Science — Materials Chemistry

Enhanced Piezoelectric Properties in a Single-Phase Region of Sm-Modified Lead-Free (Ba,Ca)(Zr,Ti)O3 Ceramics In ferroelectric materials, phase boundaries such as the morphotropic phase boundary (MPB) and polymorphic phase boundary (PPB) have been widely utilized to enhance the piezoelectric properties. However, for a single-ferroelectric-phase system, there are few effective paradigms to achieve the enhancement of piezoelectric properties. Herein, we report an unexpected finding that largely enhanced piezoelectric properties occur in a single-tetragonal-ferroelectric-phase region in the Sm-modified (Ba<sub>0.85</sub>Ca<sub>0.15</sub>)(Zr<sub>0.1</sub>Ti<sub>0.9</sub>)O<sub>3</sub> (BCZT-<i>x</i>Sm) system. An electrostrain maximum (0.13%) appears in the single-phase region of the BZCT-0.5Sm composition with the maximum polarization (<i>P</i><sub>m</sub> = 18.37 µC/cm<sup>2</sup>) and piezoelectric coefficient (<i>d</i><sub>33</sub> = 396 pC/N) and the minimum coercive field (<i>E</i><sub>C</sub> = 3.30 kV/cm) at room temperature. Such an enhanced piezoelectric effect is due to the synergistic effect of large lattice distortion and domain miniaturization on the basis of the transmission electron microscope (TEM) observation and X-ray diffraction (XRD) Rietveld refinement. Our work may provide new insights into the design of high-performance ferroelectrics in the single-phase region. Phase boundary ; Materials science ; Piezoelectricity ; Ferroelectricity ; Piezoelectric coefficient ; Tetragonal crystal system ; Rietveld refinement ; Coercivity ; Dielectric ; Ceramic ; Phase (matter) ; Condensed matter physics ; Crystallography ; Composite material ; Crystal structure ; Optoelectronics ; Chemistry Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Acoustic Wave Resonator Technologies
Authors: Paris Ang | George V. Eleftheriades
Source: IEEE Transactions on Antennas and Propagation (article, 2022-12-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

An Active Electromagnetic 3-D Surface Cloak An active interior cloak is composed of a conformal array of radiating sources surrounding a target object. With proper configuration, this array radiates a field discontinuity which cancels out any scattering which occurs when the object is illuminated by an impinging electromagnetic wave. Unlike many other cloaking methods, an interior cloak can be completely constructed using conventional components while its active nature allows it to circumvent passivity-based constraints. This enables an interior cloak to hide an object of virtually any size, shape, and material composition as well as accommodate multiple frequencies and polarizations. Despite its potential, this approach has only been demonstrated on 2-D and quasi-2-D targets to date. As such, this article presents the first 3-D implementation of an interior cloak. Here, the design of a cloak array capable of hiding a conductive, circular cylinder in free space is first presented. Cloaking performance is then validated via full-wave simulations and an experimental demonstration in which the device successfully suppresses scattering when the target is illuminated by a ridged horn antenna at 1.2 GHz. Cloak ; Electromagnetic radiation ; Physics ; Surface (topology) ; Optics ; Metamaterial ; Computer science ; Geometry ; Mathematics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Changwen Xu | Yuyang Wang | Amir Barati Farimani
Source: arXiv (Cornell University) (preprint, 2022-09-03)
Field: Materials Science — Materials Chemistry

TransPolymer: a Transformer-based language model for polymer property predictions Accurate and efficient prediction of polymer properties is of great significance in polymer design. Conventionally, expensive and time-consuming experiments or simulations are required to evaluate polymer functions. Recently, Transformer models, equipped with self-attention mechanisms, have exhibited superior performance in natural language processing. However, such methods have not been investigated in polymer sciences. Herein, we report TransPolymer, a Transformer-based language model for polymer property prediction. Our proposed polymer tokenizer with chemical awareness enables learning representations from polymer sequences. Rigorous experiments on ten polymer property prediction benchmarks demonstrate the superior performance of TransPolymer. Moreover, we show that TransPolymer benefits from pretraining on large unlabeled dataset via Masked Language Modeling. Experimental results further manifest the important role of self-attention in modeling polymer sequences. We highlight this model as a promising computational tool for promoting rational polymer design and understanding structure-property relationships from a data science view. Transformer ; Property (philosophy) ; Computer science ; Engineering ; Electrical engineering ; Epistemology ; Philosophy ; Voltage Machine Learning in Materials Science
Authors: Júlio Cesar Mendes Lobato | Tiago da Silva Arouche | Jordan Del Nero | Tarciso Andrade Filho | Rosivaldo S. Borges | Antônio Maia de Jesus Chaves Neto
Source: Research Square (preprint, 2022-06-03)
Field: Chemistry — Physical and Theoretical Chemistry

Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics Abstract Molecular modeling techniques are used to describe the process of interaction between nanotubes and the main structures of the Covid-19 virus: the envelope protein, the main protease, and the Spike glycoprotein. Molecular docking studies show that the ligands have interaction characteristics capable of adsorbing the structures. Molecular dynamics simulations provide information on the mean squared deviation of atomic positions ​​between 0.5 and 3.0 Å. The Gibbs free energy model and solvent accessible surface area approaches are used. Through the results obtained through molecular dynamics simulations, it is noted that the zigzag nanotube prefers to interact with E-pro, M-pro, and S-gly, respectively. Molecular couplings and free energy showed that the S-gly active site residues strongly interact with zigzag, chiral, and armchair nanotubes, in this order. The interactions demonstrated in this manuscript may predict some promising candidates for virus antagonists, which may be confirmed through experimental approaches. Molecular dynamics ; Zigzag ; Carbon nanotube ; Docking (animal) ; Interaction energy ; Potential of mean force ; Molecular model ; Nanotube ; Materials science ; Chemical physics ; Chemistry ; Nanotechnology ; Computational chemistry ; Molecule ; Stereochemistry thermodynamics and calorimetric analyses ; Graphene and Nanomaterials Applications ; Carbon Nanotubes in Composites
Authors: Petr Slavík | Peter O’Brien | David K. Smith
Source: ChemRxiv (preprint, 2022-02-18)
Field: Chemistry — Organic Chemistry

Organolithium Gels – Simple Easily Divided Delivery Vehicles for Highly Reactive Species Organolithium reagents are a vital tool in modern organic chemistry allowing the synthesis of new carbon-carbon bonds. However, due to the high reactivity of organolithiums, the use of low temperatures, inert atmospheres and strictly dried solvents are usually necessary. Here, we report a new encapsulating method for the stabilisation of the sensitive organolithium reagents, PhLi and BuLi (n-BuLi), within a low-cost hexatriacontane (C36H74) organogel. The use of this technology is showcased in nucleophilic addition reactions under ambient conditions, low-temperature bromine-lithium exchange and CH functionalisation reactions. The gel significantly enhances the stability of these organolithiums, allows simple handling, delivery and storage, and enables reproducible reagent portioning. The use of gels as easily divided delivery vehicles for hazardous organometallic reagents has the potential to revolutionise this area of synthetic chemistry, making these powerful reactions safer and more accessible to non-specialist researchers, enabling the more widespread use of these common synthetic methods. Reagent ; Inert ; Nucleophile ; Chemistry ; Reactivity (psychology) ; Combinatorial chemistry ; Nanotechnology ; Carbon fibers ; Organic chemistry ; Materials science ; Catalysis Coordination Chemistry and Organometallics ; Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes