jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Emanuele Boattini | Michel Ram | Frank Smallenburg | Laura Filion
Source: Molecular Physics (article, 2018-06-14)
Field: Materials Science — Materials Chemistry

Neural-network-based order parameters for classification of binary hard-sphere crystal structures Identifying crystalline structures is a common challenge in many types of research. Here, we focus on binary mixtures of hard spheres of various size ratios, which stabilise a range of crystal structures with varying complexity. We train feed-forward neural networks to distinguish different crystalline and fluid environments on a single-particle basis, by analysing vectors composed of several averaged local bond order parameters. For all size ratios considered, we achieve a classification accuracy above for all phases, meaning that our method is completely general and able to capture structural differences of a wide range of binary crystals. Binary number ; Range (aeronautics) ; Basis (linear algebra) ; Crystal (programming language) ; Artificial neural network ; Statistical physics ; Focus (optics) ; Hard spheres ; Order (exchange) ; Particle (ecology) ; SPHERES ; Materials science ; Crystal structure ; Crystal structure prediction ; Computer science ; Biological system ; Mathematics ; Physics ; Chemistry ; Crystallography ; Thermodynamics ; Artificial intelligence ; Optics ; Geometry Material Dynamics and Properties ; Phase Equilibria and Thermodynamics ; Theoretical and Computational Physics
Authors: Ian J. Schwerdt | Alexandria Brenkmann | Sean P. Martinson | Brent D. Albrecht | Sean Heffernan | Michael R. Klosterman | Trenton Kirkham | Tolga Taşdizen | Luther W. McDonald
Source: Talanta (article, 2018-04-30)
Field: Chemistry — Inorganic Chemistry

Nuclear proliferomics: A new field of study to identify signatures of nuclear materials as demonstrated on alpha-UO3 Calcination ; Chemistry ; Uranyl ; Thermogravimetric analysis ; Nuclear chemistry ; Organic chemistry Radioactive element chemistry and processing ; Nuclear Materials and Properties ; Nuclear Physics and Applications
Authors: Shailee V. Tiwari | Julio A. Seijas | M. Pilar Vázquez‐Tato | Aniket P. Sarkate | Kshipra S. Karnik | Anna Pratima Nikalje
Source: Molecules (article, 2018-02-16)
Field: Chemistry — Organic Chemistry

Ionic Liquid-Promoted Synthesis of Novel Chromone-Pyrimidine Coupled Derivatives, Antimicrobial Analysis, Enzyme Assay, Docking Study and Toxicity Study Herein, we report an environmentally friendly, rapid, and convenient ionic liquid ([Et₃NH][HSO₄])-promoted facile synthesis of ethyl 4-(6-substituted-4-oxo-4H-chromen-3-yl)-6-methyl-2-thioxo/oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate derivatives <b>4</b>(<b>a</b>-<b>f</b>) and 4-(6-substituted-4-oxo-4H-chromen-3-yl)-6-methyl-2-thioxo/oxo-1,2,3,4-tetrahydropyrimidine-5- carbohydrazide derivatives <b>6</b>(<b>a</b>-<b>f</b>). All the synthesized derivatives <b>4</b>(<b>a</b>-<b>f</b>) and <b>6</b>(<b>a</b>-<b>f</b>) were evaluated for their <i>in vitro</i> antifungal and antibacterial activity, by method recommended by National Committee for Clinical Laboratory Standards (NCCLS). The compound <b>6c</b> bearing a fluoro group on the chromone ring and oxygen and a hydrazino group (-NHNH₂) on the pyrimidine ring, was found to be the most potent antibacterial compound amongst the synthesized derivatives. The compound <b>6f</b> bearing a methoxy group (-OCH₃) on the chromone ring and sulphur group on the pyrimidine ring, was found to exhibit equipotent antifungal activity when compared with the standard drug miconazole. A D-alanine-D-alanine ligase (DdlB) enzyme assay study and an ergosterol extraction and quantitation assay study were performed to predict the mode of action of the synthesized compounds. A molecular docking study was performed to predict the binding interactions with receptors and mode of action of the synthesized derivatives. Further, analysis of the ADMET parameters for the synthesized compounds has shown that these compounds have good oral drug-like properties and can be developed as oral drug candidates. To establish the antimicrobial selectivity and safety, the most active compounds <b>6c</b> and <b>6f</b> were further tested for cytotoxicity against the human cancer cell line HeLa and were found to be non-cytotoxic in nature. An <i>in vivo</i> acute oral toxicity study was also performed for the most active compounds <b>6c</b> and <b>6f</b> and the results indicated that the compounds are non-toxic in nature. Docking (animal) ; Chemistry ; Chromone ; Antimicrobial ; Pyrimidine ; Combinatorial chemistry ; Toxicity ; Enzyme ; Ionic liquid ; Organic chemistry ; Stereochemistry ; Catalysis Synthesis and biological activity ; Synthesis of Organic Compounds ; Multicomponent Synthesis of Heterocycles
Authors: Larry K. Aagesen | Jacob F. Adams | John E. Allison | W. Beck Andrews | Vicente Araullo‐Peters | Tracy D. Berman | Z. Chen | Samantha Daly | Sambit Das | Stephen DeWitt | Shyamala Ganesan | Krishna Garikipati | Vikram Gavini | A. Githens | Margaret Hedstrom | Zhengdong Huang | H. V. Jagadish | J. Wayne Jones | Joanna Luce | Emmanuelle A. Marquis | Amit Misra | David Montiel | Phani Motamarri | Aeriel D. Murphy-Leonard | Anirudh Raju Natarajan | S. Panwar | Brian Puchala | Liang Qi | Shiva Rudraraju | Koki Sagiyama | E. L. S. Solomon | Veera Sundararaghavan | Glenn Tarcea | Gregory H. Teichert | John Thomas | Katsuyo Thornton | Anton Van der Ven | Z. Wang | Terry E. Weymouth | Chaoming Yang
Source: JOM (article, 2018-08-30)
Field: Materials Science — Materials Chemistry

PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science Open source ; Computer science ; Environmental science ; Programming language ; Software Microstructure and mechanical properties ; Machine Learning in Materials Science ; Advanced Materials Characterization Techniques
Authors: Seyede Fatemeh Ghoreishi | Abhilash Molkeri | Ankit Srivastava | Raymundo Arróyave | Douglas Allaire
Source: Journal of Mechanical Design (article, 2018-08-09)
Field: Materials Science — Materials Chemistry

Multi-Information Source Fusion and Optimization to Realize ICME: Application to Dual-Phase Materials Integrated Computational Materials Engineering (ICME) calls for the integration of computational tools into the materials and parts development cycle, while the Materials Genome Initiative (MGI) calls for the acceleration of the materials development cycle through the combination of experiments, simulation, and data. As they stand, both ICME and MGI do not prescribe how to achieve the necessary tool integration or how to efficiently exploit the computational tools, in combination with experiments, to accelerate the development of new materials and materials systems. This paper addresses the first issue by putting forward a framework for the fusion of information that exploits correlations among sources/models and between the sources and “ground truth.” The second issue is addressed through a multi-information source optimization framework that identifies, given current knowledge, the next best information source to query and where in the input space to query it via a novel value-gradient policy. The querying decision takes into account the ability to learn correlations between information sources, the resource cost of querying an information source, and what a query is expected to provide in terms of improvement over the current state. The framework is demonstrated on the optimization of a dual-phase steel to maximize its strength-normalized strain hardening rate. The ground truth is represented by a microstructure-based finite element model while three low fidelity information sources—i.e., reduced order models—based on different homogenization assumptions—isostrain, isostress, and isowork—are used to efficiently and optimally query the materials design space. Computer science ; Exploit ; Homogenization (climate) ; Information integration ; Data mining ; Industrial engineering ; Engineering Machine Learning in Materials Science ; Welding Techniques and Residual Stresses ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Robert L. Bedard | Chunqing Liu
Source: Annual Review of Materials Research (article, 2018-07-01)
Field: Chemistry — Inorganic Chemistry

Recent Advances in Zeolitic Membranes Zeolitic membranes have been an active area of research for at least 25 years. Continuous and creative improvements in the materials chemistry of membrane synthesis and in the understanding and predictability of membrane diffusion and separations have been achieved. Activity continues unabated and has increased with the introduction of new compositions such as metal-organic frameworks and other materials to the field. The economics of implementing today's best zeolitic membranes and the achievable improvements in zeolitic membrane systems are approaching commercial attractiveness, but many significant challenges remain as competing membrane technologies are also advanced. Membrane ; Predictability ; Materials science ; Nanotechnology ; Biochemical engineering ; Chemical engineering ; Chemistry ; Engineering ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Covalent Organic Framework Applications
Authors: Wael A. Amer | Mohamed M. Omran | Ahmed Rehab | Mohamad M. Ayad
Source: RSC Advances (article, 2018-01-01)
Field: Materials Science — Polymers and Plastics

Acid green crystal-based <i>in situ</i> synthesis of polyaniline hollow nanotubes for the adsorption of anionic and cationic dyes In this article, acid green (AG) dye played a dual pivotal role. The first role is as a structure-guiding agent and a soft template for the acid-free synthesis of polyaniline hollow nanotubes (PANI-HNTs) while the second role is as a target dye to be removed as a model of anionic dyes, alongside methylene blue (MB) as a model of cationic dyes. After characterization using X-ray diffraction, Fourier transform infrared spectroscopy, transmission electron microscopy (TEM), nitrogen adsorption-desorption isotherms (BET), and UV-visible absorption spectroscopy techniques, the prepared PANI-HNTs were exploited for the adsorption of basic MB dye and acidic AG dye from aqueous media. To optimize the adsorption process, the effects of different variables, such as adsorbent dose, contact time and pH, were studied. Due to the structural differences between the MB and AG dyes, the obtained data revealed that the best pH for the medium for optimal adsorption was 9.0 and 3.0, respectively. The rapid sorption dynamics were found to proceed in a second-order kinetic model and the equilibrium data for the adsorption of MB and AG dyes were fitted well to the Langmuir isotherm. The maximum monolayer capacity, <i>q</i> <sub>max</sub>, for MB and AG was calculated from the Langmuir model and equalled 69.4 and 57.8 mg g<sup>-1</sup>, respectively. A thermodynamic study revealed that the adsorption of MB by PANI-HNTs was a feasible, spontaneous, and exothermic process. Investigation of the substrate regeneration revealed that PANI-HNTs can be reused for dye adsorption several times. Therefore, the synthesized PANI-NTs are highly efficient for the dual removal of basic and acidic dyes. TEM images showed that PANI-HNTs were formed with an external and internal diameter of 50-60 nm and 5-10 nm, respectively. Adsorption ; Crystal violet ; Langmuir adsorption model ; Polyaniline ; Cationic polymerization ; Desorption ; Fourier transform infrared spectroscopy ; Aqueous solution ; Monolayer ; Chemistry ; Chemical engineering ; Brilliant green ; Sorption ; Langmuir ; Materials science ; Nuclear chemistry ; Organic chemistry ; Nanotechnology Conducting polymers and applications ; Electrochemical sensors and biosensors ; Electrochemical Analysis and Applications
Authors: Mounir El Achaby | N. Fayoud | Maria‐Cruz Figueroa‐Espinoza | Hicham Ben Youcef | A. Aboulkas
Source: RSC Advances (article, 2018-01-01)
Field: Materials Science — Biomaterials

New highly hydrated cellulose microfibrils with a tendril helical morphology extracted from agro-waste material: application to removal of dyes from waste water Cocoa bean shells are a by-product of the cocoa bean processing industry. Highly hydrated cellulose microfibrils with special morphology were obtained from this by-product and used as adsorbent material for waste water treatment. Tendril ; Cellulose ; Chemical engineering ; Adsorption ; Swelling ; Aqueous solution ; Extraction (chemistry) ; Materials science ; Pulp and paper industry ; Chemistry ; Swelling capacity ; Wastewater ; Waste management ; Organic chemistry ; Composite material ; Botany Advanced Cellulose Research Studies ; Polysaccharides Composition and Applications ; Polysaccharides and Plant Cell Walls
Authors: Ronghai Wu | Dániel Tüzes | Péter Dusán Ispánovity | István Groma | Thomas Hochrainer | Michael Zaiser
Source: Physical review. B./Physical review. B (article, 2018-08-24)
Field: Materials Science — Materials Chemistry

Instability of dislocation fluxes in a single slip: Deterministic and stochastic models of dislocation patterning We study a continuum model of dislocation transport in order to investigate the formation of heterogeneous dislocation patterns. We propose a physical mechanism that relates the formation of heterogeneous patterns with a well-defined wavelength to the stress-driven dynamics of dislocation densities that tries to minimize the internal energy while subject to dynamic constraints and a density-dependent, friction-like flow stress. This leads us to an interpretation that resolves the old ``energetic vs dynamic'' controversy regarding the physical origin of dislocation patterns and emphasizes the hydrodynamic nature of the instability that leads to dislocation patterning, which we identify as an instability of dislocation transport that is not dependent on processes such as dislocation multiplication or annihilation. We demonstrate the robustness of the developed patterning scenario by considering the simplest possible case (plane strain, single slip) in two model versions that consider the same driving stresses but implement the transport of dislocations that controls dislocation density evolution in two very different manners, namely (i) a hydrodynamic formulation that considers transport equations that are continuous in space and time, assuming that the dislocation velocity depends linearly on the local driving stress, and (ii) a stochastic cellular automaton implementation that assumes spatially and temporally discrete transport of discrete ``packets'' of dislocation density that move according to an extremal dynamics. Despite the differences, we find that the emergent patterns in both models are mutually consistent and in agreement with the prediction of a linear stability analysis of the continuum model. We also show how different types of initial conditions lead to different intermediate evolution scenarios that, however, do not affect the properties of the fully developed patterns. Dislocation ; Instability ; Slip (aerodynamics) ; Statistical physics ; Mechanics ; Dislocation creep ; Classical mechanics ; Physics ; Cellular automaton ; Peierls stress ; Condensed matter physics ; Computer science Block Copolymer Self-Assembly ; Microstructure and mechanical properties ; Theoretical and Computational Physics
Authors: Vladimir Gubala | Linda J. Johnston | Harald F. Krug | Colin J. Moore | Christopher K. Ober | Michael Schwenk | Michel Vert
Source: Pure and Applied Chemistry (article, 2018-07-12)
Field: Materials Science — Materials Chemistry

Engineered nanomaterials and human health: Part 2. Applications and nanotoxicology (IUPAC Technical Report) Abstract Research on engineered nanomaterials (ENM) has progressed rapidly from the very early stages of studying their unique, size-dependent physicochemical properties and commercial exploration to the development of products that influence our everyday lives. We have previously reviewed various methods for synthesis, surface functionalization, and analytical characterization of ENM in a publication titled ‘Engineered Nanomaterials: Preparation, Functionalization and Characterization’. In this second, inter-linked document, we first provide an overview of important applications of ENM in products relevant to human healthcare and consumer goods, such as food, textiles, and cosmetics. We then highlight the challenges for the design and development of new ENM for bio-applications, particularly in the rapidly developing nanomedicine sector. The second part of this document is dedicated to nanotoxicology studies of ENM in consumer products. We describe the various biological targets where toxicity may occur, summarize the four nanotoxicology principles, and discuss the need for careful consideration of the biodistribution, degradation, and elimination routes of nanosized materials before they can be safely used. Finally, we review expert opinions on the risk, regulation, and ethical aspects of using engineered nanomaterials in applications that may have direct or indirect impact on human health or our environment. Nanotoxicology ; Human health ; Nanotechnology ; Nanomedicine ; Biochemical engineering ; Chemistry ; Engineering ; Nanoparticle ; Materials science ; Medicine Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery ; Nanotechnology research and applications
Authors: Zhenhui Li | Ke Xu | Fanan Wei
Source: Nanotechnology Reviews (article, 2018-08-23)
Field: Materials Science — Materials Chemistry

Recent progress in photodetectors based on low-dimensional nanomaterials Abstract Photodetectors (PDs) have great potential in applications of imaging, telecommunication, and biological sensing. In this article, state-of-the-art achievements on typical low-dimensional nanostructured PDs and hybrid PDs are reviewed. In the 2D nanostructured PDs part, 2D transition metal dichalcogenides have a natural gap, which promise high sensitivity of photodetection. Graphene and black phosphorus can also stand for 2D nanostructured PDs due to their broadband absorption and tunable direct bandgap, respectively. In the 1D nanostructured PDs part, owing to its high photoconductive characteristic, ZnO nanowire film is a promising material for ultraviolet PDs. Carbon nanotubes show potential in infrared (IR) detection due to its unique physical properties. In the 0D nanostructured PDs part, lead sulfide has a small bandgap and large Bohr exciton radius, which collectively give it a wide spectral tunability in the IR. In the hybrid PDs part, electrical and chemical doping is applied to combine different nanomaterials to realize PDs with high performance. In each part, the present situation and major challenges are overviewed. Then, the evolutions of the methods to overcome these challenges and the tremendous research breakthroughs are demonstrated. At last, future directions that could improve the performance of PDs are discussed. Materials science ; Photodetector ; Photodetection ; Nanomaterials ; Nanotechnology ; Graphene ; Optoelectronics ; Nanowire ; Band gap ; Bohr radius ; Photoconductivity ; Ultraviolet ; Black phosphorus ; Quantum dot 2D Materials and Applications ; Ga2O3 and related materials ; Perovskite Materials and Applications
Authors: Dazhong Chen | Xiaoli Pan | Fangyuan Xie | Ying Lü | Hao Zou | Chuan Yin | Yu Zhang | Jie Gao
Source: International Journal of Nanomedicine (article, 2018-10-01)
Field: Materials Science — Biomaterials

Codelivery of doxorubicin and elacridar to target both liver cancer cells and stem cells by polylactide-co-glycolide/d-alpha-tocopherol polyethylene glycol 1000 succinate nanoparticles These results suggested that NDE represented a promising combination therapy against liver cancer by targeting both liver cancer cells and CSCs. Liver cancer ; Doxorubicin ; Cancer cell ; Cancer stem cell ; Cancer ; Polyethylene glycol ; In vivo ; Cancer research ; Stem cell ; Cytotoxicity ; In vitro ; Metastasis ; Cytotoxic T cell ; Materials science ; Pharmacology ; Chemistry ; Chemotherapy ; Biochemistry ; Medicine ; Biology ; Internal medicine ; Cell biology Nanoparticle-Based Drug Delivery ; Cancer Cells and Metastasis ; Cancer, Hypoxia, and Metabolism
Authors: Roberto Muñoz | L. Martı́nez | Elena López-Elvira | Carmen Munuera | Yves Huttel | M. Garcı́a-Hernández
Source: Nanoscale (article, 2018-01-01)
Field: Materials Science — Materials Chemistry

Direct synthesis of graphene on silicon oxide by low temperature plasma enhanced chemical vapor deposition Direct graphene growth on silicon with a native oxide using plasma enhanced chemical vapour deposition at low temperatures [550 °C-650 °C] is demonstrated for the first time. It is shown that the fine-tuning of a two-step synthesis with gas mixtures C2H2/H2 yields monolayer and few layer graphene films with a controllable domain size from 50 nm to more than 300 nm and the sheet resistance ranging from 8 kΩ sq-1 to less than 1.8 kΩ sq-1. Differences are understood in terms of the interaction of the plasma species - chiefly atomic H - with the deposited graphene and the native oxide layer. The proposed low temperature direct synthesis on an insulating substrate does not require any transfer processes and improves the compatibility with the current industrial processes. Graphene ; Chemical vapor deposition ; Materials science ; Oxide ; Plasma ; Silicon oxide ; Silicon ; Chemical engineering ; Nanotechnology ; Deposition (geology) ; Plasma-enhanced chemical vapor deposition ; Graphene nanoribbons ; Optoelectronics ; Metallurgy ; Silicon nitride Graphene research and applications ; Graphene and Nanomaterials Applications ; 2D Materials and Applications
Authors: Min Wook Pin | Eun Jin Park | Suji Choi | Yong Il Kim | Chang Hoon Jeon | Tai Hwan Ha | Young Heon Kim
Source: Scientific Reports (article, 2018-01-29)
Field: Materials Science — Materials Chemistry

Atomistic evolution during the phase transition on a metastable single NaYF4:Yb,Er upconversion nanoparticle The phase evolution of as-prepared NaYF<sub>4</sub>:Yb,Er upconversion nanoparticles (UCNPs) with a metastable cubic structure is studied based on in situ heating experiments via transmission electron microscopy (TEM). The atomistic behavior on the single NaYF<sub>4</sub>:Yb,Er UCNP is observed during the phase transition. The formation and evolution of voids on the NaYF<sub>4</sub>:Yb,Er UCNP appear at a temperature below 420 °C. Small circular voids are transformed at the initial stage to a large, hexagonal-pillar shaped single void. Two different routes to reach the stable α-phase from the metastable cubic structure are identified on a single NaYF<sub>4</sub>:Yb,Er UCNP. The first is via a stable β-phase and the second is a direct change via a liquid-like phase. The specific orientation relationships, [110]<sub>cubic</sub>//[11[Formula: see text]0]<sub>hexagonal</sub> and {002}<sub>cubic</sub>//{2[Formula: see text]00}<sub>hexagonal</sub>, between the cubic and hexagonal structures are confirmed. Additionally, a few extra-half planes terminated in the cubic structures are also observed at the cubic/hexagonal interface. Metastability ; Materials science ; Phase (matter) ; Nanoparticle ; Phase transition ; Hexagonal phase ; Cubic crystal system ; Crystallography ; Hexagonal crystal system ; Nanotechnology ; Thermodynamics ; Chemistry ; Physics Luminescence Properties of Advanced Materials ; Nuclear materials and radiation effects ; Glass properties and applications