jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Roland Hellmann
Source:  (preprint, 2021-02-01)
Field: Materials Science — Ceramics and Composites

Mechanisms of Glass Corrosion by Aqueous Solutions Abiotic mechanisms of chemical alteration of glass are discussed in terms of the two principal theories currently existing. The first is the traditional leached-layer model, which is based on solid-state volume interdiffusion of preferentially leached cations from the glass with hydronium species (H3O+) from the bulk solution. This results in the formation of a so-called cation-leached layer that is characterized by broad, diffusion-like chemical depth profiles extending from the surface to the underlying pristine glass. The second theory is relatively new and postulates that glass corrosion is controlled by coupled interfacial dissolution-reprecipitation (CIDR). This mechanism is based on coupled interfacial chemical reactions that take place within a thin fluid film at the glass interface, resulting in a reprecipitated surface layer having a very sharp interface with the pristine glass substrate. Studies from the literature are discussed and critically analyzed to illustrate the application of these two competing theories to borosilicate glass alteration in the laboratory. Finally, the main parameters influencing glass corrosion kinetics are discussed, including those that lead to decreasing rates as a function of reaction progress. Borosilicate glass ; Dissolution ; Corrosion ; Aqueous solution ; Materials science ; Diffusion ; Layer (electronics) ; Chemical reaction ; Chemical engineering ; Leaching (pedology) ; Mineralogy ; Chemistry ; Chemical physics ; Metallurgy ; Thermodynamics ; Composite material ; Physical chemistry ; Geology ; Organic chemistry Glass properties and applications ; Building materials and conservation ; Nuclear materials and radiation effects
Authors: Kazuo Yamada | Go Igarashi | Norihisa Osawa | Rohith Kiran | Kazuko Haga | Sayuri Tomita | Ippei Maruyama
Source: Journal of Advanced Concrete Technology (article, 2021-06-25)
Field: Materials Science — Materials Chemistry

Experimental Study Investigating the Effects of Concrete Conditions on the Penetration Behaviors of Cs and Sr at Low Concentration Ranges To decommission of the Fukushima-Daiichi nuclear power plant after the reactor accident, it is important to estimate the distribution of radionuclide contamination in the concrete for key elements such as Cs and Sr. A reaction transport model will be developed for these calculations. However, for a realistic model, the behaviors of Cs and Sr penetration in concrete must be experimentally investigated. A part of the results of a MEXT project called “The Analysis of Radionuclide Contamination Mechanisms of Concrete and the Estimation of Contamination Distribution at the Fukushima Daiichi Nuclear Power Station” are presented in this technical report. From our penetration analyses, the behaviors of neither Cs nor Sr were affected by each other. Additionally, the apparent diffusion coefficients of Cs and Sr were not significantly affected by the concentration or the presence of clay in the mortars. The penetration depth of Sr was smaller than that of Cs, and fly ash blended cement increased the resistance to penetration compared with ordinary Portland cement. Carbonation in the mortar samples increased the adsorption of Cs especially. Sr interacted with cement hydrates more than with clays. In oven-dried mortars, under the condition of water suction, the presence of clay retarded Cs penetration but had no effect on Sr. When the mortars were carbonated and oven-dried, the interactions between the solid phase and Cs or Sr took hours at least to complete. Penetration (warfare) ; Mortar ; Radionuclide ; Carbonation ; Materials science ; Cement ; Contamination ; Environmental science ; Geotechnical engineering ; Waste management ; Composite material ; Geology Nuclear materials and radiation effects ; Radioactive contamination and transfer ; Chemical Synthesis and Characterization
Authors: Fernando D. León-Cázares | E.I. Galindo-Nava
Source: Physical Review Materials (article, 2021-12-16)
Field: Materials Science — Metals and Alloys

General model for the kinetics of solute diffusion at solid-solid interfaces Solute diffusion through solid-solid interfaces is paramount to many physical processes. From a modeling point of view, the discontinuities in the energy landscape at a sharp interface represent difficulties in predicting solute diffusion that, to date, have not been solved in a consistent manner across length scales. Using an explicit finite volume method, this work is the first to derive numerical solutions to the diffusion equations at a continuum level while including discrete variations in the energy landscape at a bicrystal interface. An atomic jump equation consistent with atomistic descriptions is derived and scaled up into a compendium of model interfaces: monolayer energy barriers, monolayer interfacial traps, multilayered traps, and heterogeneous interfaces. These can track solute segregation behavior and long-range diffusion effects. We perform simulations with data for hydrogen diffusion in structural metals, of relevance to the assessment of the hydrogen embrittlement phenomenon, and point defects in electronic devices. The approach developed represents an advancement in the mathematical treatment of solute diffusion through solid-solid interfaces and an important bridge between the atomistic and macroscopic modeling of diffusion, with potential applications in a variety of fields in materials science and physics. Materials science ; Diffusion ; Classification of discontinuities ; Statistical physics ; Monolayer ; Work (physics) ; Chemical physics ; Thermodynamics ; Nanotechnology ; Physics Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; High Temperature Alloys and Creep
Authors: J. Sergio Durand‐Niconoff | Erik Ortiz-Blanco | Gabriela Alejandra Sosa-Ortiz | José Luís Olivares-Romero | Enrique Juárez‐Aguilar | Eva Luz Montoya-Hernández | Cynthia Fernández–Pomares | Ricardo Tovar‐Miranda | María Eugenia Castro | Francisco J. Meléndez | Tomás Guerrero
Source: RSC Advances (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Mannich bases of hydroxycoumarins: synthesis, DFT/QTAIM computational study and assessment of biological activity The synthesis of six Mannich bases derived from hydroxycoumarins was carried out in moderate yields, two of these derivatives were described for the first time. Conformational analysis was performed through DFT theoretical calculations explaining the formation of stable six membered rings based on intramolecular hydrogen bonds within the structure. These findings were correlated with the antiproliferative activity. The biological activity of the Mannich bases through their antiproliferative activity in the HeLa cancer cell line is described for the first time, showing that the compounds were able to inhibit proliferation in cervical cancer by more than 60%. Likewise, the theoretical modeling of the photophysical properties was realized with promising results, showing that the HOMO-LUMO energies of the new compounds present the lowest electronic gap values for those with donor groups in their structure, which makes them potential fluorophores. Intramolecular force ; Chemistry ; Mannich base ; HeLa ; Computational chemistry ; Hydrogen bond ; Mannich reaction ; Density functional theory ; HOMO/LUMO ; Molecule ; Stereochemistry ; Organic chemistry ; Catalysis Free Radicals and Antioxidants ; Organic Chemistry Cycloaddition Reactions ; Synthesis and Biological Evaluation
Authors: Deepa Narayanan | Sarita G. Bhat | Gaurav Baranwal
Source: The Applied Biology & Chemistry Journal (article, 2021-09-30)
Field: Materials Science — Biomaterials

Characterization of innately decellularised micropattern pseudostem of Musa balbisiana - A non-surface functionalized 3D economic biomaterial scaffold Banana (Musa balbisiana) pseudostem 3D scaffolds have been developed here for primary eukaryotic cell and cell line culture as an economical, sustainable, eco-friendly alternative for surface-functionalized polymeric and plant tissue-based structures. Musa pseudostem 3D micro pattern scaffold (MPM-3Ds) developed by freeze-drying followed by ethylene oxide sterilization yielded 5.6ng of DNA per mg of tissue, confirming its extended decellularised state. Thermogravimetric analysis, contact angle measurement, uniaxial testing, and FTIR determined thermal stability, wettability, tensile strength, and surface functional groups respectively. Micro and macronutrients, sugars, and amino acids that naturally enrich MPM-3Ds were estimated using EDAX, HPLC, and biochemical analysis. The most important finding was, non-surface functionalized MPM-3Ds supported attachment, growth, and differentiation of human mesenchyme stem cells, human primary hepatocytes like cells, primary mouse brain cortical neurons, mouse fibroblast cells, and human pancreatic cancer cells. MPM-3Ds showed in vivo biodegradation and biocompatibility in a preliminary analysis in Sprague Dawley rats. These findings illuminate nature's power to nurture cells in the micropattern cradles of MPM- 3Ds that can support innovative research in stem cell differentiation, drug and cosmetic testing, and biosensor development leading to advanced biomedical research. Scaffold ; Biocompatibility ; Biomaterial ; Chemistry ; Tissue engineering ; Biomedical engineering ; Materials science ; Cell biology ; Nanotechnology ; Biology ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; 3D Printing in Biomedical Research
Authors: Yasuhiro Shigeta | Ryota Nanko | Shogo Amemori | Motohiro Mizuno
Source: RSC Advances (article, 2021-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Coordination-based vapochromic behavior of a luminescent Pt(<scp>ii</scp>) complex with potassium ions Vapochromic Pt(ii) complexes that exhibit color and luminescence changes induced by the presence of vapor molecules have drawn considerable attention because of their potential use as vapor sensors. Generally, the vapochromic responsiveness of Pt(ii)-based complexes is difficult to envisage, because a typical molecular design facilitates the stabilization of a vapor-adsorbed form through weak intermolecular interactions. Herein, we investigate the vapochromic behavior of a Pt(ii) complex with potassium ions, which act as vapor coordination sites, by strongly stabilizing the vapor-adsorbed form. Upon exposure to <i>N</i>,<i>N</i>-dimethylacetamide and <i>N</i>,<i>N</i>-dimethylformamide vapors, the complex exhibits crystal structural transformation with luminescence spectral changes. Crystal structural analysis indicates that the vapor molecules are coordinated to the potassium ions after vapor exposure. This study suggests the possibility of inducing Pt(ii)-based vapochromic responsiveness through establishing potassium-ion-based vapor coordination sites. Potassium ; Chemistry ; Luminescence ; Coordination complex ; Ion ; Combinatorial chemistry ; Metal ; Materials science ; Organic chemistry ; Optoelectronics Magnetism in coordination complexes ; Metal complexes synthesis and properties ; Metal-Organic Frameworks: Synthesis and Applications
Authors: M. Grabowski | Joanna M. Macnar | M. Cymborowski | David R. Cooper | W. Minor | Mirosław Gilski | Dariusz Brzeziński | Marcin Kowiel | Zbigniew Dauter | Bernhard Rupp | Alexander Wlodawer | Mariusz Jaskólski
Source: IUCrJ (article, 2021-03-26)
Field: Materials Science — Materials Chemistry

Rapid response to emerging biomedical challenges and threats As part of the global mobilization to combat the present pandemic, almost 100 000 COVID-19-related papers have been published and nearly a thousand models of macromolecules encoded by SARS-CoV-2 have been deposited in the Protein Data Bank within less than a year. The avalanche of new structural data has given rise to multiple resources dedicated to assessing the correctness and quality of structural data and models. Here, an approach to evaluate the massive amounts of such data using the resource https://covid19.bioreproducibility.org is described, which offers a template that could be used in large-scale initiatives undertaken in response to future biomedical crises. Broader use of the described methodology could considerably curtail information noise and significantly improve the reproducibility of biomedical research. Data science ; Computer science ; Coronavirus disease 2019 (COVID-19) ; Resource (disambiguation) ; Correctness ; Data quality ; Scale (ratio) ; Computer security ; Risk analysis (engineering) ; Medicine ; Business ; Geography ; Infectious disease (medical specialty) Enzyme Structure and Function ; Advanced Proteomics Techniques and Applications ; Protein Structure and Dynamics
Authors: Zhang Junming | Weidong Yang | Yan Li
Source: 力学进展 (article, 2021-09-01)
Field: Materials Science — Materials Chemistry

Application of artificial intelligence in composite materials Composite materials have become the major materials of light-weight structure due to their light weight, high strength, high modulus, and strong designability. However, as the component, structure and requirements of capability become increasingly complex, traditional research methods based on experiment, theoretical modeling and numerical simulation meet lots of new problems in the properties prediction, design optimization, manufacturing and processing of composite materials. Insufficient experimental observation, lacking theoretical model, constrained numerical simulation and difficult conclusion validation have seriously restricted the development of advanced composite materials in the future-oriented engineering. Instead of the mathematical models used by mechanics, data-driven models are used in the Artificial Intelligence. It directly establishes the complex relationship between variables from high-dimensional and high-throughput data, then captures the laws that are difficult to be discovered by traditional mechanical method, shows natural advantages in simulation, prediction, optimization in complex systems. It has become the development trend in the field of composite materials to find new solutions to the problems faced by traditional methods through Artificial Intelligence. In this paper, the status of properties prediction, design optimization, manufacturing and health monitoring is introduced. The future development direction of this field is discussed. Computer science ; Field (mathematics) ; Component (thermodynamics) ; Composite number ; Industrial engineering ; Artificial intelligence ; Engineering ; Algorithm ; Mathematics Machine Learning in Materials Science ; Material Selection and Properties ; Composite Material Mechanics
Authors: Mingfang Liu | Zhirui Zhao | Lina Hao
Source: Smart Materials and Structures (article, 2021-04-22)
Field: Materials Science — Materials Chemistry

Data-driven sliding mode control of shape memory alloy actuators with prescribed performance Abstract This paper proposes a data-driven sliding mode control (SMC) method with tracking error constraint for a shape memory alloy (SMA) actuated system. More specifically, a new SMC method with prescribed performance is investigated by adopting the equivalent dynamic linearization technique and a novel transformed error algorithm to guarantee that the tracking error can converge into a preassigned region. Meanwhile, the proposed control method can effectively ensure the convergence rate and the steady-state error within a prescribed bound, merely depending on the input/output data without implicit or explicit information of the systems, which is more valuable for the practical application. The presented control method has been implemented on an SMA actuated system successfully and experimental results have shown that the proposed control is easily applicable and highly precise. In addition, the tracking error of the SMA actuated system can be constrained in a preassigned domain by the proposed control method. Control theory (sociology) ; SMA* ; Tracking error ; Actuator ; Computer science ; Constraint (computer-aided design) ; Tracking (education) ; Shape-memory alloy ; Convergence (economics) ; Linearization ; Sliding mode control ; Control (management) ; Control engineering ; Engineering ; Algorithm ; Nonlinear system ; Artificial intelligence Shape Memory Alloy Transformations ; Iterative Learning Control Systems ; Soft Robotics and Applications
Authors: Yingli Liu | Changhui Yao | Chen Niu | Wuliang Li | Jiancheng Yin | Tao Shen
Source: Materials Today Communications (article, 2021-01-14)
Field: Materials Science — Materials Chemistry

Text mining of hypereutectic Al-Si alloys literature based on active learning Annotation ; Field (mathematics) ; Computer science ; Named-entity recognition ; Core (optical fiber) ; Artificial intelligence ; Active learning (machine learning) ; Information retrieval ; Materials science ; Natural language processing ; Task (project management) Machine Learning in Materials Science ; Aluminum Alloy Microstructure Properties ; Corrosion Behavior and Inhibition
Authors: Samuel H. Newman-Stonebraker | Sleight R. Smith | Julia E. Borowski | Ellyn Peters | Tobias Gensch | Heather C. Johnson | Matthew S. Sigman | Abigail G. Doyle
Source: ChemRxiv (preprint, 2021-05-12)
Field: Materials Science — Materials Chemistry

Linking Mechanistic Analysis of Catalytic Reactivity Cliffs to Ligand Classification Statistical analysis of reaction data with molecular descriptors can enable chemists to identify reactivity cliffs that result from a mechanistic dependence on a specific structural feature. In this study, we develop a broadly applicable and quantitative classification workflow that identifies reactivity cliffs in eleven Ni- and Pd-catalyzed cross-coupling datasets employing monodentate phosphine ligands. A unique ligand steric descriptor, %&lt;i&gt;V&lt;/i&gt;&lt;sub&gt;bur&lt;/sub&gt; (&lt;i&gt;min&lt;/i&gt;), is found to divide these datasets into active and inactive regions at a similar threshold value. Organometallic studies demonstrate that this threshold corresponds to the binary outcome of bisligated versus monoligated metal and that %&lt;i&gt;V&lt;/i&gt;&lt;sub&gt;bur&lt;/sub&gt; (&lt;i&gt;min&lt;/i&gt;) is a physically meaningful and predictive representation of ligand structure in catalysis. Taken together, we expect that this strategy will be of broad value in mechanistic investigation of structure-reactivity relationships, while providing a means to rationally partition datasets for data-driven modeling. Reactivity (psychology) ; Ligand (biochemistry) ; Steric effects ; Chemistry ; Workflow ; Computer science ; Stereochemistry ; Database ; Biochemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Complex Network Analysis Techniques
Authors: Maxwell C. Venetos | Shyam Dwaraknath | Kristin A. Persson
Source: The Journal of Physical Chemistry C (article, 2021-08-26)
Field: Chemistry — Spectroscopy

Effective Local Geometry Descriptor for <sup>29</sup>Si NMR Q<sup>4</sup> Anisotropy The nuclear shielding anisotropy, ζ, is a useful nuclear magnetic resonance (NMR) shielding tensor parameter in describing the extent of electron cloud distortion about an atom. Despite the advantages afforded by NMR in structural characterization, the relationship between ζ and local structure of an atom in high-symmetry environments, such as Si–Q4 sites, is poorly understood. Here, we use a data-driven approach combining random forest feature ranking and the Sure Independence Screening and Sparsifying Operator (SISSO) approach to derive a simple and accurate geometric descriptor for ζ with a root-mean-squared prediction error of 6.77 ppm and an R2 of 0.761. We then apply this descriptor to describe the local geometric distortion of zeolites Sigma-2 and silica-ZSM-5 whose chemical shift anisotropy tensor has been reported. We envision that this geometric descriptor will allow for structural description and refinement in previously difficult-to-describe materials. Tensor (intrinsic definition) ; Anisotropy ; Distortion (music) ; Electromagnetic shielding ; Atom (system on chip) ; Root mean square ; Physics ; Nuclear magnetic resonance ; Chemistry ; Mathematics ; Geometry ; Computer science ; Quantum mechanics Advanced NMR Techniques and Applications ; X-ray Diffraction in Crystallography ; Zeolite Catalysis and Synthesis
Authors: Yifan Gu | Tiantian Yu | Pan Xue | Qian Zhang | Shaoshuai Ma | Xinhua Xu
Source: ChemElectroChem (article, 2021-10-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Direct Ink Printing for Flexible Zinc‐Ion‐Hybrid Micro‐Supercapacitors Based on Hierarchical Porous Carbon as Cathode Abstract Flexible artificial intelligence and rechargeable electronic devices have been the research hotpot due to the status quo of the energy crisis. However, the existing energy storage devices suffering from undesirable electrochemical performance, poor flexibility, and toxicity, have unsatisfactory practical application prospect. Owing to its unique stability, normal electrodes in energy storage equipment are built out of carbon‐based materials. Recently, zinc hybrid supercapacitors have attracted a lot of attention. Herein, a high‐performance zinc‐ion hybrid micro‐supercapacitor is successfully constructed using hierarchical honeymoon‐like porous carbon frameworks as cathode by direct ink printing method. Due to the bivalent feature of zinc and electric double layered capacitive characteristic of the porous carbon, the optimized device possesses excellent electrochemical performance of excellent specific capacity of 189.06 mA h g −1 at a current density of 1 mA cm −2 , high energy density of76.38 Wh kg −1 , power density of 499.94 W kg −1 and superior capacity retention of 95.71 % at 10 mA cm −2 after 1000 cycles. Through direct ink printing, the as‐assembled zinc hybrid micro‐supercapacitors based on flexible substrate exhibit outstanding flexibility with controllable active material mass loading. Supercapacitor ; Materials science ; Cathode ; Energy storage ; Nanotechnology ; Porosity ; Zinc ; Electrochemistry ; Power density ; Chemical engineering ; Electrode ; Composite material ; Electrical engineering ; Metallurgy ; Chemistry ; Power (physics) ; Engineering Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Advancements in Battery Materials