jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Julien Chopin | Richard Villey | David J. Yarusso | Étienne Barthel | Costantino Creton | Matteo Ciccotti
Source: Macromolecules (article, 2018-10-22)
Field: Chemistry — Organic Chemistry

Nonlinear Viscoelastic Modeling of Adhesive Failure for Polyacrylate Pressure-Sensitive Adhesives We investigate experimentally the adherence energy Γ of model polyacrylate pressure-sensitive adhesives (PSAs) with combined large strain rheological measurements in uniaxial extension and an instrumented peel test. We develop a nonlinear model for such a peel test which captures the dependence of Γ(V) with peeling rate V, revealing the key role played by the extensional rheology. Our model explains in particular why traditional linear viscoelastic approaches correctly predict the slope of Γ(V) curves for sufficiently elastic PSAs characterized by a simple rate-independent debonding criterion. However, for more viscoelastic adhesives, we identified a more complex rate-dependent debonding criterion yielding a significant modification of the Γ(V) curves, an effect that has been largely overlooked so far. This investigation opens the way toward the understanding of fibrils debonding, which is the main missing block to predict the adherence of PSAs. Viscoelasticity ; Adhesive ; Rheology ; Materials science ; Extensional definition ; Pressure sensitive ; Nonlinear system ; Composite material ; Geology Advanced Polymer Synthesis and Characterization ; Adhesion, Friction, and Surface Interactions ; Polymer Nanocomposites and Properties
Authors: Chenglin Li | P.L. Narayana | N.S. Reddy | Seong-Woo Choi | Jong‐Taek Yeom | Jae‐Keun Hong | Chan Hee Park
Source: Journal of Material Science and Technology (article, 2018-11-17)
Field: Materials Science — Materials Chemistry

Modeling hot deformation behavior of low-cost Ti-2Al-9.2Mo-2Fe beta titanium alloy using a deep neural network Materials science ; Flow stress ; Alloy ; Strain rate ; Ductility (Earth science) ; Deformation (meteorology) ; Titanium alloy ; Artificial neural network ; Brittleness ; Stress (linguistics) ; Metallurgy ; Strain (injury) ; Titanium ; Constitutive equation ; Composite material ; Artificial intelligence ; Structural engineering ; Finite element method ; Computer science Titanium Alloys Microstructure and Properties ; Metal and Thin Film Mechanics ; Metallurgy and Material Forming
Authors: Kai Yu | Qingfeng Zhang | Zekun Liu | Qi Zhao | Xiao-Long Zhang | Yan Wang | Zixian Wang | Ying Jin | Xiaoxing Li | Zexian Liu | Rui‐Hua Xu
Source: Nucleic Acids Research (article, 2018-10-17)
Field: Chemistry — Spectroscopy

qPhos: a database of protein phosphorylation dynamics in humans Temporal and spatial protein phosphorylation dynamically orchestrates a broad spectrum of biological processes and plays various physiological and pathological roles in diseases and cancers. Recent advancements in high-throughput proteomics techniques greatly promoted the profiling and quantification of phosphoproteome. However, although several comprehensive databases have reserved the phosphorylated proteins and sites, a resource for phosphorylation quantification still remains to be constructed. In this study, we developed the qPhos (http://qphos.cancerbio.info) database to integrate and host the data on phosphorylation dynamics. A total of 3 537 533 quantification events for 199 071 non-redundant phosphorylation sites on 18 402 proteins under 484 conditions were collected through exhaustive curation of published literature. The experimental details, including sample materials, conditions and methods, were recorded. Various annotations, such as protein sequence and structure properties, potential upstream kinases and their inhibitors, were systematically integrated and carefully organized to present details about the quantified phosphorylation sites. Various browse and search functions were implemented for the user-defined filtering of samples, conditions and proteins. Furthermore, the qKinAct service was developed to dissect the kinase activity profile from user-submitted quantitative phosphoproteome data through annotating the kinase activity-related phosphorylation sites. Taken together, the qPhos database provides a comprehensive resource for protein phosphorylation dynamics to facilitate related investigations. Phosphorylation ; Biology ; Protein phosphorylation ; Proteomics ; Computational biology ; Database ; Kinase ; Bioinformatics ; Protein kinase A ; Computer science ; Biochemistry ; Gene Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Bioinformatics and Genomic Networks
Authors: Chao Zheng | Dongfang Li | Monica Ek
Source: Journal of Thermal Analysis and Calorimetry (article, 2018-07-25)
Field: Materials Science — Polymers and Plastics

Mechanism and kinetics of thermal degradation of insulating materials developed from cellulose fiber and fire retardants The mechanism and kinetics of thermal degradation of materials developed from cellulose fiber and synergetic fire retardant or expandable graphite have been investigated using thermogravimetric analysis. The model-free methods such as Kissinger–Akahira–Sunose (KAS), Friedman, and Flynn–Wall–Ozawa (FWO) were applied to measure apparent activation energy (Eα). The increased Eα indicated a greater thermal stability because of the formation of a thermally stable char, and the decreased Eα after the increasing region related to the catalytic reaction of the fire retardants, which revealed that the pyrolysis of fire retardant-containing cellulosic materials through more complex and multi-step kinetics. The Friedman method can be considered as the best method to evaluate the Eα of fire-retarded cellulose thermal insulation compared with the KAS and FWO methods. A master-plots method such as the Criado method was used to determine the possible degradation mechanisms. The degradation of cellulose thermal insulation without a fire retardant is governed by a D3 diffusion process when the conversion value is below 0.6, but the materials containing synergetic fire retardant and expandable graphite fire retardant may have a complicated reaction mechanism that fits several proposed theoretical models in different conversion ranges. Gases released during the thermal degradation were identified by pyrolysis–gas chromatography/mass spectrometry. Fire retardants could catalyze the dehydration of cellulosic thermal insulating materials at a lower temperature and facilitate the generation of furfural and levoglucosenone, thus promoting the formation of char. These results provide useful information to understand the pyrolysis and fire retardancy mechanism of fire-retarded cellulose thermal insulation. Fire retardant ; Cellulose ; Thermogravimetric analysis ; Char ; Materials science ; Cellulosic ethanol ; Thermal stability ; Pyrolysis ; Chemical engineering ; Cellulose fiber ; Degradation (telecommunications) ; Kinetics ; Composite material ; Fiber ; Polymer chemistry Flame retardant materials and properties ; Natural Fiber Reinforced Composites ; Lignin and Wood Chemistry
Authors: Jiuling Wang | Yiwei Yang | Miaorong Yu | Guoqing Hu | Yong Gan | Huajian Gao | Xinghua Shi
Source: Journal of the Mechanics and Physics of Solids (article, 2018-01-03)
Field: Chemistry — Organic Chemistry

Diffusion of rod-like nanoparticles in non-adhesive and adhesive porous polymeric gels Materials science ; Nanorod ; Thermal diffusivity ; Adhesive ; Diffusion ; Nanoparticle ; Polymer ; Nanotechnology ; Chemical engineering ; Chemical physics ; Composite material ; Thermodynamics ; Chemistry Surfactants and Colloidal Systems ; Advanced Drug Delivery Systems ; Advancements in Transdermal Drug Delivery
Authors: Jobin John Jacob | R. Varalakshmi | S. Gargi | M. A. Jayasri | K. Suthindhiran
Source: npj Clean Water (article, 2018-04-18)
Field: Materials Science — Biomaterials

Removal of Cr (III) and Ni (II) from tannery effluent using calcium carbonate coated bacterial magnetosomes Abstract Heavy metal contamination of surface water bodies and ground water has been a major problem around the world. Calcium-based adsorbents are effective but cannot be separated easily after the treatment. Magnetosomes are biogenic magnetite synthesised as highly ordered chain-like structures by magnetotactic bacteria. In this study, we have prepared magnetically controlled calcite microcrystals using magnetosomes for the adsorption experiment. The ability of magnetic calcite as adsorbent was investigated for the removal of Cr (III) and Ni (II) ions from synthetic solution. Critical parameters, such as the effect of pH, temperature, contact time, initial ion concentration, and adsorbent dose, were optimised in comparison with calcite, magnetosomes, and activated carbon for maximum metal ion removal. The study showed that equilibrium was established in 1 h for both Cr (III) and Ni (II) at a pH of 6.0 and 8.0, respectively. The adsorption process follows pseudo-second-order reaction kinetics, along with Langmuir and Freundlich adsorption isotherms. The thermodynamics of adsorption of both metal ions on magnetic calcite showed that the adsorption was spontaneous and endothermic in nature. Magnetically controlled calcite crystals successfully removed Cr (III) and Ni (II) from collected tannery effluent and separated from the solution by applying magnetic field. Maximum removal of chromium and nickel (94 and 84%) by magnetic calcite is similar to calcite crystals but higher than magnetosomes and activated carbon. The results indicated that magnetic calcite could be used as an alternative adsorbent for removing heavy metals from tannery effluent. Calcite ; Adsorption ; Freundlich equation ; Magnetite ; Calcium carbonate ; Chemistry ; Langmuir ; Metal ions in aqueous solution ; Chromium ; Chemical engineering ; Metal ; Inorganic chemistry ; Materials science ; Mineralogy ; Metallurgy ; Organic chemistry Calcium Carbonate Crystallization and Inhibition ; Geomagnetism and Paleomagnetism Studies ; Geochemistry and Elemental Analysis
Authors: Marziyeh Ajdari | Mohammad Amin Moosavi | Marweh Rahmati | Mojtaba Falahati | Mohammad Mahboubi | Ali Mandegary | Saranaz Jangjoo | Reza Mohammadinejad | Rajender S. Varma
Source: Preprints.org (review, 2018-06-18)
Field: Materials Science — Materials Chemistry

Health concerns of various nanoparticles: A review of their in vitro and in vivo toxicity Nanoparticles (NPs) are widely used in diverse disciplines, including biology, medicine science. The central question that need to be answered is whether NPs have toxic effects on biological cells and molecules or are they safe. The safety of NPs including targeted drug delivery is critical and so is their toxicity in the environment. In recent years, in vitro and in vivo research on animals has generated abundant information about the toxicity of NPs. However, due to varying laboratory conditions, the comparison of the results from ensuing studies is somewhat unreliable. It should be noted that, depending on the type of production, NPs can enter the body through inhalation, skin and via digestive routes. Due to the diversity of NPs and their properties, there is paucity of accurate information on their toxicological effects; particle size, shape, surface area and the chemical levels are considered as key factors in creating health and toxicological effects. Consequently, there is a need for reliable information about their effects on various organs so as to deal with NPs effectively and their impact on health and the environment. This review covers the existing knowledge base on the subject that hopefully prepares us better to address these challenges. Toxicity ; In vivo ; Human health ; Drug delivery ; Nanotechnology ; Toxicology ; Pharmacology ; Chemistry ; Medicine ; Biology ; Biotechnology ; Materials science ; Environmental health Nanoparticles: synthesis and applications
Authors: Yu‐Chen Wang | Éric Rhéaume | Frédéric Lesage | Ashok Kakkar
Source: Molecules (review, 2018-11-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthetic Methodologies to Gold Nanoshells: An Overview Gold nanostructures that can be synthetically articulated to adapt diverse morphologies, offer a versatile platform and tunable properties for applications in a variety of areas, including biomedicine and diagnostics. Among several conformational architectures, gold nanoshells provide a highly advantageous combination of properties that can be fine-tuned in designing single or multi-purpose nanomaterials, especially for applications in biology. One of the important parameters for evaluating the efficacy of gold nano-architectures is their reproducible synthesis and surface functionalization with desired moieties. A variety of methods now exist that allow fabrication and chemical manipulation of their structure and resulting properties. This review article provides an overview and a discussion of synthetic methodologies to a diverse range of gold nanoshells, and a brief summary of surface functionalization and characterization methods employed to evaluate their overall composition. Nanoshell ; Nanotechnology ; Surface modification ; Nanomaterials ; Characterization (materials science) ; Materials science ; Biomedicine ; Computer science ; Chemistry ; Nanoparticle ; Bioinformatics Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Nanomaterials for catalytic reactions
Authors: Pannaree Srinoi | Yiting Chen | Varadee Vittur | Maria D. Marquez | T. Randall Lee
Source: Preprints.org (preprint, 2018-04-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Bimetallic Nanoparticles: Enhanced Magnetic and Optical Properties for Emerging Biological Applications Metal nanoparticles are extensively studied due to their unique chemical and physical properties, which differ from the properties of their respective bulk materials. Likewise, the properties of heterogeneous bimetallic structures are far more attractive than those of single-component nanoparticles. The incorporation of a second metal into the nanoparticle structure alters the surface plasmon resonance and magnetic properties of the bimetallic composite. This review focuses on the enhanced optical and magnetic properties offered by bimetallic nanoparticles and their corresponding impact on biological applications. We summarize the predominant structures of bimetallic nanoparticles, outline their synthesis methods, and highlight their use in biological applications, both diagnostic and therapeutic, which are dictated by their various optical and magnetic properties. Bimetallic strip ; Nanoparticle ; Surface plasmon resonance ; Materials science ; Nanotechnology ; Magnetic nanoparticles ; Plasmon ; Metal ; Optoelectronics ; Metallurgy Gold and Silver Nanoparticles Synthesis and Applications ; Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery
Authors: Mónica Fuensanta | José Miguel Martín‐Martínez
Source: Progress in Organic Coatings (article, 2018-01-11)
Field: Materials Science — Polymers and Plastics

Thermoplastic polyurethane coatings made with mixtures of polyethers of different molecular weights with pressure sensitive adhesion property Materials science ; Polyurethane ; Adhesive ; Coating ; Adhesion ; Thermoplastic ; Composite material ; Glass transition ; Polypropylene ; Pressure sensitive ; Polymer Polymer composites and self-healing ; Synthesis and properties of polymers ; Polymer Nanocomposites and Properties
Authors: Jean‐Paul Pouget | Pere Alemany | Enric Cañadell
Source: Materials Horizons (article, 2018-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Donor–anion interactions in quarter-filled low-dimensional organic conductors In contrast to currently accepted ideas anions play an essential role in directing the structural and transport properties of many molecular conductors. Electrical conductor ; Quarter (Canadian coin) ; Ion ; Materials science ; Nanotechnology ; Chemical physics ; Chemistry ; Organic chemistry ; Composite material ; History Organic and Molecular Conductors Research ; Magnetism in coordination complexes ; Perovskite Materials and Applications
Authors: Lukas Roiser | Katharina Zielke | Mario Waser
Source: Asian Journal of Organic Chemistry (article, 2018-03-25)
Field: Chemistry — Organic Chemistry

Ammonium Ylide Mediated Cyclization Reactions The use of readily accessible ammonium ylides for (asymmetric) transformations, especially cyclization reactions, has received considerable attention over the past two decades. A variety of highly enantioselective protocols to facilitate annulation reactions have recently been introduced as an alternative to other common methods including S-ylide-mediated strategies. It is the intention of this short review to provide an introduction to this field by highlighting the potential of ammonium ylides for (asymmetric) cyclization reactions as well as to present the limitations and challenges of these methods. Ylide ; Chemistry ; Enantioselective synthesis ; Annulation ; Ammonium ; Organocatalysis ; Organic chemistry ; Combinatorial chemistry ; Catalysis Cyclopropane Reaction Mechanisms ; Synthetic Organic Chemistry Methods ; Asymmetric Synthesis and Catalysis
Authors: Longlong Wu | Xiao Wang | Geng Wang | Gang Chen
Source: Nature Communications (article, 2018-03-29)
Field: Materials Science — Materials Chemistry

In situ X-ray scattering observation of two-dimensional interfacial colloidal crystallization Charged colloids at interfaces hold such a simple configuration that their interactions are supposed to be fully elucidated in the framework of classical electrostatics, yet the mysterious existence of attractive forces between these like-charged particles has puzzled the scientific community for decades. Here, we perform the in situ grazing-incidence small-angle X-ray scattering study of the dynamic self-assembling process of two-dimensional interfacial colloids. This approach allows simultaneous monitoring of the in-plane structure and ordering and the out-of-plane immersion depth variation. Upon compression, the system undergoes multiple metastable intermediate states before the stable hexagonal close-packed monolayer forms under van der Waals attraction. Remarkably, the immersion depth of colloidal particles is found to increase as the interparticle distance decreases. Numerical simulations demonstrate the interface around a colloid is deformed by the electrostatic force from its neighboring particles, which induces the long-range capillary attraction. In situ ; Crystallization ; Materials science ; Scattering ; Colloid ; Colloidal particle ; Crystallography ; Small-angle X-ray scattering ; Nanotechnology ; Chemical physics ; Optics ; Physics ; Chemistry ; Physical chemistry ; Thermodynamics Pickering emulsions and particle stabilization ; Material Dynamics and Properties ; Theoretical and Computational Physics
Authors: Patrick Avery | Cormac Toher | Stefano Curtarolo | Eva Zurek
Source: Computer Physics Communications (article, 2018-12-03)
Field: Materials Science — Materials Chemistry

XtalOpt Version r12: An open-source evolutionary algorithm for crystal structure prediction Computer science ; Executable ; Algorithm ; Crystal structure prediction ; Evolutionary algorithm ; Source code ; Crystal (programming language) ; A priori and a posteriori ; Crystal structure ; Artificial intelligence ; Machine learning ; Programming language ; Crystallography Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Computational Drug Discovery Methods
Authors: Afsoon Jarrah | Saeed Farhadi
Source: RSC Advances (article, 2018-01-01)
Field: Chemistry — Inorganic Chemistry

K<sub>6</sub>P<sub>2</sub>W<sub>18</sub>O<sub>62</sub> encapsulated into magnetic Fe<sub>3</sub>O<sub>4</sub>/MIL-101 (Cr) metal–organic framework: a novel magnetically recoverable nanoporous adsorbent for ultrafast treatment of aqueous organic pollutants solutions In this study, a Wells-Dawson type K<sub>6</sub>P<sub>2</sub>W<sub>18</sub>O<sub>62</sub> polyoxometalate was encapsulated into the magnetic Fe<sub>3</sub>O<sub>4</sub>/MIL-101 (Cr) metal-organic framework and applied as a new magnetically recoverable ternary adsorbent to remove organic dyes from aqueous solutions. The as-prepared ternary magnetically recyclable hybrid (denoted as P<sub>2</sub>W<sub>18</sub>O<sub>62</sub>@Fe<sub>3</sub>O<sub>4</sub>/MIL-101 (Cr)) was characterized by FT-IR spectroscopy, powder X-ray diffraction (XRD), Raman spectroscopy, EDX, SEM, BET surface area, and magnetic measurements. The results showed the successful encapsulation of K<sub>6</sub>P<sub>2</sub>W<sub>18</sub>O<sub>62</sub> (∼26.5 wt%) into the magnetic Fe<sub>3</sub>O<sub>4</sub>/MIL-101 (Cr) framework. The magnetic hybrid had a high specific surface area of 934.89 m<sup>2</sup> g<sup>-1</sup>. The adsorption efficiency of this nanohybrid for the removal of methylene blue (MB), rhodamine B (RhB), and methyl orange (MO) from aqueous solutions was evaluated. The magnetic nanohybrid demonstrated the fast and selective adsorption of cationic dyes from mixed dye solutions. The adsorption rate and capacity of P<sub>2</sub>W<sub>18</sub>O<sub>62</sub>@Fe<sub>3</sub>O<sub>4</sub>/MIL-101 (Cr) were increased as compared with MIL-101 (Cr), P<sub>2</sub>W<sub>18</sub>O<sub>62</sub>, and Fe<sub>3</sub>O<sub>4</sub>/MIL-101 samples due to the increased electrostatic attraction. The effects of parameters such as the adsorbent dosage, temperature, dye concentration, and pH were investigated on the adsorption process. The adsorption kinetics was analyzed by the Freundlich, Langmuir, and Temkin isotherm models and pseudo-second-order and pseudo-first-order kinetics models, with the Langmuir isotherm and pseudo-second-order kinetic model found to be suitable to describe the equilibrium data. Also, the thermodynamic results of the nanohybrid indicated that the adsorption was an endothermic and spontaneous process. After the adsorption reaction, the magnetic nanohybrid could be easily separated and reused without any change in structure. Based on the results of this study, the nanohybrid was an efficient adsorbent for eliminating cationic dyes. Adsorption ; Methyl orange ; Aqueous solution ; Rhodamine B ; Ternary operation ; Endothermic process ; Langmuir adsorption model ; Freundlich equation ; Materials science ; Nuclear chemistry ; Langmuir ; Metal-organic framework ; BET theory ; Raman spectroscopy ; Analytical Chemistry (journal) ; Chemistry ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Polyoxometalates: Synthesis and Applications