jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sangki Hong | Ye Cheng | Shruti Hariyani | Jingzhe Li | Rachel M. Doughty | Aishwarya Mantravadi | Adedoyin N. Adeyemi | Emily A. Smith | Jakoah Brgoch | Frank E. Osterloh | Julia V. Zaikina
Source: Inorganic Chemistry (article, 2021-12-13)
Field: Materials Science — Polymers and Plastics

The Deep Eutectic Solvent Precipitation Synthesis of Metastable Zn<sub>4</sub>V<sub>2</sub>O<sub>9</sub> A precipitation method involving a deep eutectic solvent (DES)─a mixture of hydrogen bond donor and acceptor─is used to synthesize a ternary metal oxide. Without toxic reagents, precipitates consisting of Zn<sub>3</sub>(OH)<sub>2</sub>V<sub>2</sub>O<sub>7</sub>·<i>n</i>H<sub>2</sub>O and Zn<sub>5</sub>(OH)<sub>6</sub>(CO<sub>3</sub>)<sub>2</sub> are obtained by simply introducing deionized H<sub>2</sub>O to the DES solution containing dissolved ZnO and V<sub>2</sub>O<sub>5</sub>. Manipulation of the synthetic conditions demonstrates high tunability in the size/morphology of the two-dimensional nanosheets precipitated during the dynamic equilibrium process. According to differential scanning calorimetry and high-temperature powder X-ray diffraction, Zn<sub>3</sub>V<sub>2</sub>O<sub>8</sub> and ZnO obtained by the annealing of the precipitate are intermediates in the reaction pathway toward metastable Zn<sub>4</sub>V<sub>2</sub>O<sub>9</sub>. Intimate mixing of the metal precursors achieved by the precipitation method allows access to the metastable zinc-rich vanadate with unusually rapid heat treatment. The UV-vis and surface photovoltage spectra reveal the presence of sub-band gap states, stemming from the reduced vanadium (V<sup>4+</sup>) center. Photoelectrochemical measurements confirm weak photoanodic currents for water and methanol oxidation. For the first time, this work shows the synthesis of a metastable oxide with the DES-precipitation route and provides insight into the structure-property relationship of the zinc-rich vanadate. Chemistry ; Vanadate ; Eutectic system ; Reagent ; Precipitation ; Metastability ; Oxide ; Ternary operation ; Deep eutectic solvent ; Inorganic chemistry ; Crystallography ; Physical chemistry ; Microstructure ; Organic chemistry Transition Metal Oxide Nanomaterials ; Polyoxometalates: Synthesis and Applications ; Catalysis and Oxidation Reactions
Authors: Dexter Antonio | Jiawei Guo | Sam Holton | Ambarish Kulkarni
Source: SoftwareX (article, 2021-09-03)
Field: Chemistry — Inorganic Chemistry

Simplifying computational workflows with the Multiscale Atomic Zeolite Simulation Environment (MAZE) Zeolites, an important class of 3-dimensional nanoporous materials, have been widely explored for a variety of applications including gas storage, separations, and catalysis. As the properties of these aluminosilicate materials depend on a number of factors (e.g., framework topology, Si/Al ratio, extra-framework cations etc.), detailed experiments (e.g., catalytic properties, adsorption capacities etc.) are often limited to only a handful of materials. Computational methods have played an important role in (1) providing molecular level insights to rationalize experimental observations, and (2) screening large libraries of zeolites to identify promising candidates for experimental synthesis and validation. Different levels of theory and computational chemistry codes are necessary to describe the range of relevant phenomena such as adsorption (e.g., grand canonical Monte Carlo), diffusion (e.g., molecular dynamics), and chemical reactions (e.g., density functional theory). Manipulation of atomic structures, handling of input files, and developing robust workflows becomes quite cumbersome. To mitigate these challenges, we describe the development of the Multiscale Atomic Zeolite Simulation Environment (MAZE) – a Python package that simplifies zeolite-specific calculation workflows by providing a user-friendly interface for systematically manipulating zeolite structures Nanoporous ; Python (programming language) ; Aluminosilicate ; Computer science ; Workflow ; Zeolite ; Computational science ; Molecular dynamics ; Density functional theory ; Nanotechnology ; Catalysis ; Materials science ; Chemistry ; Computational chemistry ; Database ; Programming language Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Mesoporous Materials and Catalysis
Authors: Xiangzheng Jia | Qian Shao | Yongchun Xu | Ruishan Li | Kai Huang | Yongzhe Guo | Cangyu Qu | Enlai Gao
Source: npj Computational Materials (article, 2021-12-20)
Field: Materials Science — Materials Chemistry

Elasticity-based-exfoliability measure for high-throughput computational exfoliation of two-dimensional materials Abstract Two-dimensional (2D) materials are promising candidates for uses in next-generation electronic and optoelectronic devices. However, only a few high-quality 2D materials have been mechanically exfoliated to date. One of the critical issues is that the exfoliability of 2D materials from their bulk precursors is unknown. To assess the exfoliability of potential 2D materials from their bulk counterparts, we derived an elasticity-based-exfoliability measure based on an exfoliation mechanics model. The proposed measure has a clear physical meaning and is universally applicable to all material systems. We used this measure to calculate the exfoliability of 10,812 crystals having a first-principles calculated elastic tensor. By setting the threshold values for easy and potential exfoliation based on already-exfoliated materials, we predicted 58 easily exfoliable bulk crystals and 90 potentially exfoliable bulk crystals for 2D materials. As evidence, a topology-based algorithm indicates that there is no interlayer bonding topology for 93% predicted exfoliable bulk crystals, and the analysis on packing ratios shows that 99% predicted exfoliable bulk crystals exhibit a relatively low packing ratio value. Moreover, literature survey shows that 34 predicted exfoliable bulk crystals have been experimentally exfoliated into 2D materials. In addition, the characteristics of these predicted 2D materials were discussed for practical use of such materials. Materials science ; Elasticity (physics) ; Exfoliation joint ; Measure (data warehouse) ; Topology (electrical circuits) ; Nanotechnology ; Composite material ; Graphene ; Computer science ; Mathematics ; Data mining 2D Materials and Applications ; Graphene research and applications ; Thermal properties of materials
Authors: Nema M. Abdelazim | James Fong | Thomas McGrath | Christopher Woodhead | Furat A. Al-Saymari | İbrahim Ethem Bağcı | A. T. Jones | Xintai Wang | Robert J. Young
Source: Scientific Reports (article, 2021-01-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hotspot generation for unique identification with nanomaterials Nanoscale variations in the structure and composition of an object are an enticing basis for verifying its identity, due to the physical complexity of attempting to reproduce such a system. The biggest practical challenge for nanoscale authentication lies in producing a system that can be assessed with a facile measurement. Here, a system is presented in which InP/ZnS quantum dots (QDs) are randomly distributed on a surface of an aluminium-coated substrate with gold nanoparticles (Au NPs). Variations in the local arrangement of the QDs and NPs is shown to lead to interactions between them, which can suppress or enhance fluorescence from the QDs. This position-dependent interaction can be mapped, allowing intensity, emission dynamics, and/or wavelength variations to be used to uniquely identify a specific sample at the nanoscale with a far-field optical measurement. This demonstration could pave the way to producing robust anti-counterfeiting devices. Nanoscopic scale ; Nanotechnology ; Quantum dot ; Nanomaterials ; Materials science ; Hotspot (geology) ; Nanoparticle ; Fluorescence ; Computer science ; Physics ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Quantum Dots Synthesis And Properties
Authors: Kolja Zoller | Szilvia Kalácska | Péter Dusán Ispánovity | Katrin Schulz
Source: Comptes Rendus Physique (article, 2021-05-03)
Field: Materials Science — Materials Chemistry

Microstructure evolution of compressed micropillars investigated by in situ HR-EBSD analysis and dislocation density simulations With decreasing system sizes, the mechanical properties and dominant deformation mechanisms of metals change. For larger scales, bulk behavior is observed that is characterized by a preservation and significant increase of dislocation content during deformation whereas at the submicron scale very localized dislocation activity as well as dislocation starvation is observed. In the transition regime it is not clear how the dislocation content is built up. This dislocation storage regime and its underlying physical mechanisms are still an open field of research. In this paper, the microstructure evolution of single crystalline copper micropillars with a <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mo>〈</mml:mo> <mml:mn>1</mml:mn> <mml:mspace width="0.166667em"/> <mml:mn>1</mml:mn> <mml:mspace width="0.166667em"/> <mml:mn>0</mml:mn> <mml:mo>〉</mml:mo> </mml:mrow> </mml:math> crystal orientation and varying sizes between <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mn>1</mml:mn> </mml:math> and 10 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>μ</mml:mi> <mml:mi mathvariant="normal">m</mml:mi> </mml:mrow> </mml:math> is analysed under compression loading. Experimental in situ HR-EBSD measurements as well as 3d continuum dislocation dynamics simulations are presented. The experimental results provide insights into the material deformation and evolution of dislocation structures during continuous loading. This is complemented by the simulation of the dislocation density evolution considering dislocation dynamics, interactions, and reactions of the individual slip systems providing direct access to these quantities. Results are presented that show, how the plastic deformation of the material takes place and how the different slip systems are involved. A central finding is, that an increasing amount of GND density is stored in the system during loading that is located dominantly on the slip systems that are not mainly responsible for the production of plastic slip. This might be a characteristic feature of the considered size regime that has direct impact on further dislocation network formation and the corresponding contribution to plastic hardening. Dislocation ; Dislocation creep ; Microstructure ; Slip (aerodynamics) ; Peierls stress ; Deformation (meteorology) ; Deformation mechanism Microstructure and mechanical properties ; Nonlocal and gradient elasticity in micro/nano structures ; Metallurgy and Material Forming
Authors: Saif Wakeel | Sedat Bingöl | Shafi Ahmad | M. Nasir Bashir | Mir Seyed Mohammad Mohsen Emamat | Ding Zhou | H. Fayaz
Source: Informatica (article, 2021-03-15)
Field: Materials Science — Polymers and Plastics

A New Hybrid LGPMBWM-PIV Method for Automotive Material Selection Efforts are continuously being made by researchers to improve fuel efficiency and to reduce CO2 emissions from the passenger cars. To achieve these goal, recent trend is to make the cars components light in weight for which manufacturing car roofs using natural fiber reinforced composites (NFCs) is one of the method. Several natural fibers (NFs)are available as alternative reinforcements for the fabrication of NFCs. Different NFs possess different properties and therefore, it is necessary to select the most appropriate natural fiber for fabrication of the composites which in turn will lead to the desired performance of the vehicle. Selection of the optimal natural fiber, amongst the several alternatives, is basically a multi criteria decision making (MCDM) problem as selection is based on the evaluation of several conflicting criteria. In this study, twelve alternative natural fibers (Flax, Hemp, Jute, Kenaf, Ramie, Okra, PALF, Coir, Isora, Cotton, Banana and Sisal) and six evaluation criteria (Tensile strength, Stiffness, Failure strain, Density, Degradation temperature and Moisture gain) are considered and selection of the optimal NF is made using a newly developed hybrid MCDM method i.e. Linear goal programming model for Best-Worst method (LGPMBWM) and Proximity index value method (PIV). Results of the study reveal that among all considered natural fibers, Ramie fiber is the most suitable alternative for the fabrication of composites and coir fiber is the worst candidate for the same. Ramie ; Coir ; SISAL ; Kenaf ; Natural fiber ; Fiber ; Multiple-criteria decision analysis ; Materials science ; Composite material ; Automotive industry ; Ultimate tensile strength ; Computer science ; Mathematics ; Engineering ; Operations research Natural Fiber Reinforced Composites ; Urban Transport Systems Analysis ; Mechanical Engineering and Vibrations Research
Authors: Liliya Kotliarevski | Karthik Ananth Mani | Reut Amar Feldbaum | Noga Yaakov | Eduard Belausov | Einat Zelinger | Dana Ment | Guy Mechrez
Source: Frontiers in Chemistry (article, 2021-11-29)
Field: Materials Science — Materials Chemistry

Single-Conidium Encapsulation in Oil-in-Water Pickering Emulsions at High Encapsulation Yield This study presents an individual encapsulation of fungal conidia in an oil-in-water Pickering emulsion at a single-conidium encapsulation yield of 44%. The single-conidium encapsulation yield was characterized by analysis of confocal microscopy micrographs. Mineral oil-in-water emulsions stabilized by amine-functionalized titania dioxide (TiO<sub>2</sub>-NH<sub>2</sub> or titania-NH<sub>2</sub>) particles were prepared. The structure and the stability of the emulsions were investigated at different compositions by confocal microscopy and a LUMiSizer<sup>®</sup> respectively. The most stable emulsions with a droplet size suitable for single-conidium encapsulation were further studied for their individual encapsulation capabilities. The yields of individual encapsulation in the emulsions; i.e., the number of conidia that were individually encapsulated out of the total number of conidia, were characterized by confocal microscopy assay. This rapid, easy to use approach to single-conidium encapsulation, which generates a significantly high yield with eco-friendly titania-based emulsions, only requires commonly used emulsification and agitation methods. Encapsulation (networking) ; Pickering emulsion ; Materials science ; Chemical engineering ; Chemistry ; Nanotechnology ; Nanoparticle ; Computer science ; Engineering Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: P. Wynblatt | D. Chatain | U. Dahmen
Source: Acta Materialia (article, 2021-12-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Heteroepitaxy of FCC-on-FCC systems of large misfit Materials science ; Epitaxy ; Stacking ; Condensed matter physics ; Crystallography ; Lattice (music) ; Substrate (aquarium) ; Chemical physics ; Nanotechnology ; Nuclear magnetic resonance ; Layer (electronics) Copper Interconnects and Reliability ; Semiconductor materials and interfaces ; Microstructure and mechanical properties
Authors: Raghad M. Abuhamdan | Bayan Al-Anati | Yazan Al Thaher | Ziad Shraideh | Mahmoud Y. Alkawareek | Samer R. Abulateefeh
Source: International Journal of Pharmaceutics (article, 2021-07-23)
Field: Materials Science — Biomaterials

Aqueous core microcapsules as potential long-acting release systems for hydrophilic drugs PLGA ; Polymer ; Aqueous solution ; Polyester ; Chemical engineering ; Lactide ; Chemistry ; Drug ; Microparticle ; Dosage form ; Materials science ; Aqueous two-phase system ; Drug delivery ; Chromatography ; Nanotechnology ; Organic chemistry ; Copolymer ; Nanoparticle ; Pharmacology biodegradable polymer synthesis and properties ; Advanced Drug Delivery Systems ; Hydrogels: synthesis, properties, applications
Authors: Sébastien Rochat | Mi Tian | Ria Atri | Timothy J. Mays | Andrew D. Burrows
Source: Multifunctional Materials (article, 2021-05-12)
Field: Materials Science — Materials Chemistry

Enhancement of gas storage and separation properties of microporous polymers by simple chemical modifications Abstract Owing to their large surface area and good solvent processability, polymers of intrinsic microporosity (PIMs) have been widely investigated for gas storage and separation processes. In this article, we show how chemically modifying the polymers can fine-tune their properties for specific, targeted applications. We find that converting the archetypal microporous polymer PIM-1 into a polycarboxylate salt enhances its separation capabilities for H 2 /CO 2 mixtures (relevant to hydrogen production), whereas appending multiple amine groups significantly improves gas separation properties for N 2 /CO 2 mixtures (relevant to flue gas treatment). Adsorption-based separation processes have received less attention than size-sieving processes in porous polymeric materials, however they could provide a suitable alternative technology to energy-intensive separation processes such as cryogenic distillation. We also report the hydrogen storage properties of the modified polymers, which we find to depend on the chemical modification carried out. By coupling the simplicity of the proposed chemical modifications with the scalability and porous properties of PIMs, we provide a blueprint to create new multifunctional materials with adapted properties for targeted applications. Polymer ; Materials science ; Microporous material ; Chemical engineering ; Hydrogen storage ; Adsorption ; Gas separation ; Nanotechnology ; Air separation ; Porosity ; Hydrogen ; Organic chemistry ; Chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport
Authors: Andrew Robertson | Jorge Sandoval | Osama G. Mohamed | Yihao Zhuang | Erin E. Gallagher | Jennifer J. Schmidt | Lisa A. Caratelli | Arya Menon | Pamela J. Schultz | Rachel M. Torrez | Catherine L. Hay | Bailey A. Bell | Paul A. Price | Amanda L. Garner | Ashootosh Tripathi
Source: ACS Medicinal Chemistry Letters (article, 2021-04-02)
Field: Chemistry — Organic Chemistry

Discovery of Surfactins as Inhibitors of MicroRNA Processing Using Cat-ELCCA MicroRNAs (miRNAs) are a family of small noncoding RNAs that regulate gene expression. Due to their important activity in the fine-tuning of protein translation, abnormal expression of miRNAs has been linked to many human diseases, making the targeting of miRNAs attractive as a novel therapeutic strategy. Accordingly, researchers have been heavily engaged in the discovery of small molecule modulators of miRNAs. With an interest in the identification of new chemical space for targeting miRNAs, we developed a high-throughput screening (HTS) technology, catalytic enzyme-linked click chemistry assay (cat-ELCCA), aimed at the discovery of small molecule ligands for pre-miR-21, a miRNA that is frequently overexpressed in human cancers. From our HTS campaign, we found that natural products, a source of many impactful human medicines, may be a promising source of potential pre-miR-21-selective maturation inhibitors. Herein we describe our first efforts in natural product inhibitor discovery leading to the identification of a depsipeptide class of natural products as RNA-binding inhibitors of Dicer-mediated miRNA processing. microRNA ; Dicer ; Small molecule ; Drug discovery ; Computational biology ; Biology ; Natural product ; Translation (biology) ; Chemical space ; Druggability ; RNA ; Small interfering RNA ; Gene ; Messenger RNA ; Bioinformatics ; Genetics ; Biochemistry Click Chemistry and Applications ; RNA Interference and Gene Delivery ; Chemical Synthesis and Analysis
Authors: Linxiuzi Yu | Niboqia Zhang | Ning-Ning Zhang | Qianqian Gu | Yao Xue | Yuxi Wang | Chenglong Han | Kun Liu | Zhao‐Yan Sun | Hu‐Jun Qian | Zhong‐Yuan Lu
Source: The Journal of Physical Chemistry Letters (article, 2021-07-22)
Field: Materials Science — Materials Chemistry

Solvent-Evaporation Induced and Mechanistic Entropy-Enthalpy-Balance Controlled Polymer Patch Formation on Nanoparticle Surfaces The formation of polymer-patch nanoparticles (PNPs) involves a condensation process of grafted chains on a nanoparticle (NP) surface, which is conventionally achieved via a fine-tuning of the solvent quality. However, such a critical solvent condition differs dramatically between polymers, and the formation mechanism of different patchy structures remains under debate. In this study, we demonstrate by a combined simulation and experimental study that such a surface-patterning process can be easily achieved via a simple solvent evaporation process, which creates a natural nonsolvent condition and is, in principle, adaptable for all polymers. More importantly, we find that patchy structures are controlled by a delicate balance between enthalpic interaction and the entropy penalty of grafted chains. A small variation of cohesive energy density can lead to a dramatic change in patch structure. This work offers a robust yet easy approach for the fabrication of PNPs and provides new insights into polymer segregation on spherical surfaces. Polymer ; Nanoparticle ; Materials science ; Solvent ; Condensation ; Evaporation ; Enthalpy ; Entropy (arrow of time) ; Fabrication ; Nanotechnology ; Chemical physics ; Chemical engineering ; Thermodynamics ; Chemistry ; Organic chemistry ; Composite material ; Physics Pickering emulsions and particle stabilization ; Nanomaterials and Printing Technologies ; Advancements in Transdermal Drug Delivery
Authors: Wenxia Wu | Daini Wang | Yihua Pan | Yu-Hua Yang | Peng Zhang | Shoulei Xu | Bernard A. Goodman | Wen Deng
Source: Optical Materials (article, 2021-11-29)
Field: Materials Science — Materials Chemistry

Characterization of interactive up-conversion luminescence mechanisms in Tm3+/Ho3+/Yb3+ doped yttria stabilized zirconia single crystals Luminescence ; Materials science ; Analytical Chemistry (journal) ; Crystallinity ; Doping ; Cubic zirconia ; Ion ; Thulium ; Yttria-stabilized zirconia ; Holmium ; Photon upconversion ; Excited state ; Chemistry ; Laser ; Optics ; Optoelectronics ; Atomic physics ; Ceramic Luminescence Properties of Advanced Materials ; Solid State Laser Technologies ; Glass properties and applications