jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Qiujie Liu | Peili Ma | Penglei Liu | Hongping Li | Xiuli Han | Lie Liu | Weihua Zou
Source: Water Science & Technology (article, 2020-02-15)
Field: Chemistry — Organic Chemistry

Green synthesis of stable Fe,Cu oxide nanocomposites from loquat leaf extracts for removal of Norfloxacin and Ciprofloxacin Mass production of nanomaterials to remove pollutants from water still faces many challenges, mainly due to the complexity of the synthesis methods involved and the use of dangerous reagents. The green method of preparation of nanomaterials from plants can effectively solve these problems. Fe,Cu oxide nanocomposites (Fe-Cu-NCs) were synthesized by a green and single-step method using loquat leaf extracts, and were used as an adsorbent for removal of Norfloxacin (NOR) and Ciprofloxacin (CIP) from aqueous solution. The synthesized adsorbent showed excellent adsorption properties for NOR and CIP. The experimental equilibrium data fitted the Redlich-Peterson and Koble-Corrigan models well and the maximum adsorption capacities of Fe-Cu-NCs calculated by the Langmuir model for NOR and CIP were 1.182 mmol/g and 1.103 mmol/g, respectively, at 293 K. Additionally, the morphologies and properties of Fe-Cu-NCs were characterized by transmission electron microscopy (TEM), scanning electron microscopy X-ray energy-dispersive spectroscopy (SEM-EDS), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FTIR) analysis and the adsorption mechanism of NOR and CIP onto Fe-Cu-NCs was discussed. Thermodynamic parameters revealed that the adsorption process was spontaneous and endothermic. This study indicated that Fe-Cu-NCs are a potential adsorbent and provide a simple and convenient strategy for the purification of antibiotics-laden wastewater. Adsorption ; X-ray photoelectron spectroscopy ; Nanomaterials ; Langmuir adsorption model ; Fourier transform infrared spectroscopy ; Nanocomposite ; Materials science ; Nuclear chemistry ; Chemical engineering ; Oxide ; Scanning electron microscope ; Endothermic process ; Chemistry ; Nanotechnology ; Organic chemistry ; Composite material Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Environmental remediation with nanomaterials
Authors: Grzegorz Brus | Hiroshi Iwai | Janusz S. Szmyd
Source: Nanoscale Research Letters (article, 2020-01-03)
Field: Materials Science — Materials Chemistry

An Anisotropic Microstructure Evolution in a Solid Oxide Fuel Cell Anode The presented research shows that the long-term operation of a solid oxide fuel cell can lead to substantial anisotropic changes in anode material. The morphology of microstructure in the investigated stack was observed before and after the aging test using electron nanotomography. The microstructural parameters were estimated based on the obtained digital representation of the anode microstructure. Anisotropy was discovered in two of the three phases that constitute the anode, namely nickel and pores. The third component of the anode, which is yttrium-stabilized zirconia, remains isotropic. The changes appear at the microscale and significantly affect the transport phenomena of electrons and gasses. The obtained results indicate that the reference anode material that represents the microstructure before the aging test has isotropic properties which evolve toward strong anisotropy after 3800 h of constant operation. The presented findings are crucial for a credible numerical simulation of solid oxide fuel cells. They indicate that all homogeneous models must adequately account for the microstructure parameters that define the anisotropy of transport phenomena, especially if microstructural data is taken from a post-operational anode. Microstructure ; Anode ; Materials science ; Microscale chemistry ; Solid oxide fuel cell ; Anisotropy ; Isotropy ; Yttrium ; Oxide ; Composite material ; Metallurgy ; Optics ; Physics Advancements in Solid Oxide Fuel Cells ; Catalysis and Oxidation Reactions ; Chemical Looping and Thermochemical Processes
Authors: Clara Nyby | Aditya Sood | Peter Zalden | Alexander J. Gabourie | Philipp Muscher | Daniel Rhodes | Ehren Mannebach | Jeff Corbett | Apurva Mehta | Eric Pop | Tony F. Heinz | Aaron M. Lindenberg
Source: Advanced Functional Materials (article, 2020-06-30)
Field: Materials Science — Materials Chemistry

Visualizing Energy Transfer at Buried Interfaces in Layered Materials Using Picosecond X‐Rays Abstract Understanding the fundamentals of nanoscale heat propagation is crucial for next‐generation electronics. For instance, weak van der Waals bonds of layered materials are known to limit their thermal boundary conductance (TBC), presenting a heat dissipation bottleneck. Here, a new nondestructive method is presented to probe heat transport in nanoscale crystalline materials using time‐resolved X‐ray measurements of photoinduced thermal strain. This technique directly monitors time‐dependent temperature changes in the crystal and the subsequent relaxation across buried interfaces by measuring changes in the c ‐axis lattice spacing after optical excitation. Films of five different layered transition metal dichalcogenides MoX 2 [X = S, Se, and Te] and WX 2 [X = S and Se] as well as graphite and a W‐doped alloy of MoTe 2 are investigated. TBC values in the range 10–30 MW m −2 K −1 are found, on c ‐plane sapphire substrates at room temperature. In conjunction with molecular dynamics simulations, it is shown that the high thermal resistances are a consequence of weak interfacial van der Waals bonding and low phonon irradiance. This work paves the way for an improved understanding of thermal bottlenecks in emerging 3D heterogeneously integrated technologies. Materials science ; van der Waals force ; Phonon ; Thermal conductivity ; Picosecond ; Sapphire ; Nanotechnology ; Condensed matter physics ; Chemical physics ; Optics ; Composite material Thermal properties of materials ; Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies
Authors: William G. Fahrenholtz | Gregory E. Hilmas | Ruixing Li
Source: Science of Sintering (article, 2020-01-01)
Field: Materials Science — Ceramics and Composites

Densification of ultra-refractory transition metal diboride ceramics The densification behavior of transition metal diboride compounds was reviewed with emphasis on ZrB2 and HfB2. These compounds are considered ultra-high temperature ceramics because they have melting temperatures above 3000?C. Densification of transition metal diborides is difficult due to their strong covalent bonding, which results in extremely high melting temperatures and low self-diffusion coefficients. In addition, oxide impurities present on the surface of powder particles promotes coarsening, which further inhibits densification. Studies prior to the 1990s predominantly used hot pressing for densification. Those reports revealed densification mechanisms and identified that oxygen impurity contents below about 0.5 wt% were required for effective densification. Subsequent studies have employed advanced sintering methods such as spark plasma sintering and reactive hot pressing to produce materials with nearly full density and higher metallic purity. Further studies are needed to identify fundamental densification mechanisms and further improve the elevated temperature properties of transition metal diborides. Materials science ; Spark plasma sintering ; Ceramic ; Impurity ; Sintering ; Oxide ; Transition metal ; Refractory metals ; Metallurgy ; Hot pressing ; Metal ; Composite material ; Catalysis Advanced ceramic materials synthesis ; Metal and Thin Film Mechanics ; Boron and Carbon Nanomaterials Research
Authors: Taqiyyah Safi | Pengxiang Zhang | Yabin Fan | Zhongxun Guo | Jiahao Han | Ethan R. Rosenberg | Caroline A. Ross | Y. Tserkovnyak | Luqiao Liu
Source: Nature Communications (article, 2020-01-24)
Field: Materials Science — Polymers and Plastics

Variable spin-charge conversion across metal-insulator transition The charge-to-spin conversion efficiency is a crucial parameter in determining the performance of many useful spintronic materials. Usually, this conversion efficiency is predetermined by the intrinsic nature of solid-state materials, which cannot be easily modified without invoking chemical or structural changes in the underlying system. Here we report on successful modulation of charge-spin conversion efficiency via the metal-insulator transition in a quintessential strongly correlated electron compound vanadium dioxide (VO<sub>2</sub>). By employing ferromagnetic resonance driven spin pumping and the inverse spin Hall effect measurement, we find a dramatic change in the spin pumping signal (decrease by > 80%) and charge-spin conversion efficiency (increase by five times) upon insulator to metal transition. The abrupt change in the structural and electrical properties of this material therefore provides useful insights on the spin related physics in a strongly correlated material undergoing a phase transition. Spintronics ; Spin pumping ; Metal–insulator transition ; Condensed matter physics ; Vanadium dioxide ; Spin Hall effect ; Materials science ; Spin (aerodynamics) ; Spin polarization ; Phase transition ; Energy conversion efficiency ; Charge (physics) ; Ferromagnetism ; Electron ; Metal ; Physics ; Optoelectronics ; Quantum mechanics Transition Metal Oxide Nanomaterials ; ZnO doping and properties ; Advanced Memory and Neural Computing
Authors: A. Famà | Liliana Restuccia | P. Ván
Source: Continuum Mechanics and Thermodynamics (article, 2020-09-04)
Field: Materials Science — Materials Chemistry

Generalized ballistic-conductive heat transport laws in three-dimensional isotropic materials Abstract General constitutive equations of heat transport with second sound and ballistic propagation in isotropic materials are given using non-equilibrium thermodynamics with internal variables. The consequences of Onsager reciprocity relations between thermodynamic fluxes and forces and positive definiteness of the entropy production are considered. The relation to theories of Extended Thermodynamics is discussed in detail. We provide an explicit expression for all the components of the matrices of the transport coefficients. The expressions are cumbersome but are expected to be useful for computer programming for simulations of the corresponding physical effects. Isotropy ; Positive definiteness ; Reciprocity (cultural anthropology) ; Entropy production ; Internal energy ; Entropy (arrow of time) ; Laws of thermodynamics ; Physics ; Classical mechanics ; Statistical physics ; Thermal conduction ; Fundamental thermodynamic relation ; Constitutive equation ; Structural material ; Second law of thermodynamics ; Thermodynamics ; Non-equilibrium thermodynamics ; Materials science ; Quantum mechanics Thermal properties of materials ; Thermoelastic and Magnetoelastic Phenomena ; Composite Material Mechanics
Authors: Saeed Farzamfar | Mehdi Aleahmad | Gholamreza Savari Kouzehkonan | Majid Salehi | Niloofar Nazeri | S Keshtkar | N Azarpira | M Ghahremani | N Nazeri | R Karimi | H Ghanbari | S Ahsan | M Thomas | K Reddy | S Sooraparaju | A Asthana | I Bhatnagar | G Turnbull | J Clarke | F Picard | P Riches | L Jia | F Han | B Li | W Shu | U Jammalamadaka | K Tappa | A Armiento | M Stoddart | M Alini | D Eglin | R Palchesko | S Carrasquilla | A Feinberg | S Ranganathan | K Balagangadharan | N Selvamurugan | B Pollot | C Rathbone | J Wenke | T Guda | D Steffens | D Braghirolli | N Maurmann | P Pranke | K Galler | F Brandl | S Kirchhof | M Widbiller | A Eidt | W Buchalla | A Gpferich | G Schmalz | C Kelly | A Miller | S Hollister | R Guldberg | K Gall | S Sharif | J Ai | M Azami | J Verdi | M Atlasi | S Shirian | A Samadikuchaksaraei | Y Cruz | E Muoz | E Gomez-Pachn | J Morales-Corona | J Olayo-Lortia | R Olayo | R Olayo-Valles | M Salehi | M Naseri-Nosar | S Ebrahimi-Barough | M Nourani | A Khojasteh | S Farzamfar | K Mansouri | M Heidari | S Bahrami | M Ranjbar-Mohammadi | P Milan | P Xiang | S.-S Wang | M He | Y.-H Han | Z.-H Zhou | D.-L Chen | M Li | L Ma | A Tijore | S Irvine | U Sarig | P Mhaisalkar | V Baisane | S Venkatraman | S Rahmani | F Tabandeh
Source: Biointerface Research in Applied Chemistry (article, 2020-12-08)
Field: Materials Science — Biomaterials

Polycaprolactone/Gelatin Nanofibrous Scaffolds for Tissue Engineering The combined use of polycaprolactone and gelatin has obviated many drawbacks associated with applying them alone. Polycaprolactone provides mechanical strength and buys sufficient time for tissue regeneration without degradation. Simultaneously, gelatin regulates the surface wettability of the composite scaffold. It makes the structure more cytocompatible by its cell recognition sites. Furthermore, these low polymers' cost, biocompatibility, and tuning of degradation time have added to their therapeutic appeal. In the current study, we have reviewed the application of polycaprolactone/gelatin scaffolds in tissue engineering and drug delivery fields, hoping to translate these scaffolds into medicine. Polycaprolactone ; Gelatin ; Scaffold ; Biocompatibility ; Tissue engineering ; Drug delivery ; Materials science ; Biomedical engineering ; Regeneration (biology) ; Composite number ; Chemistry ; Polymer ; Nanotechnology ; Composite material ; Medicine Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Bone Tissue Engineering Materials
Authors: Aline Cisse | Judith Peters | Giuseppe Lazzara | Leonardo Chiappisi
Source: Journal of Thermal Analysis and Calorimetry (article, 2020-05-16)
Field: Chemistry — Physical and Theoretical Chemistry

PyDSC: a simple tool to treat differential scanning calorimetry data Abstract Herein, we describe an open-source, Python-based, script to treat the output of differential scanning calorimetry (DSC) experiments, called pyDSC , available free of charge for download at https://github.com/leonardo-chiappisi/pyDSC under a GNU General Public License v3.0. The main aim of this program is to provide the community with a simple program to analyze raw DSC data. Key features include the correction from spurious signals, and, most importantly, the baseline is computed with a robust, physically consistent approach. We also show that the baseline correction routine implemented in the script is significantly more reproducible than different standard ones proposed by proprietary instrument control software provided with the microcalorimeter used in this work. Finally, the program can be easily applied to large amount of data, improving the reliability and reproducibility of DSC experiments. Python (programming language) ; Differential scanning calorimetry ; Computer science ; Spurious relationship ; Reproducibility ; Software ; MIT License ; Scanner ; Programming language ; Artificial intelligence ; Statistics ; Mathematics ; Physics ; Machine learning ; Thermodynamics thermodynamics and calorimetric analyses ; Spectroscopy and Quantum Chemical Studies ; Chemical and Physical Properties in Aqueous Solutions
Authors: Fátima Aparicio | Paula B. Chamorro | Raquel Chamorro | Santiago Casado | David González‐Rodríguez
Source: Angewandte Chemie International Edition (article, 2020-06-15)
Field: Materials Science — Biomaterials

Nanostructured Micelle Nanotubes Self‐Assembled from Dinucleobase Monomers in Water Despite the central importance of aqueous amphiphile assemblies in science and industry, the size and shape of these nano-objects is often difficult to control with accuracy owing to the non-directional nature of the hydrophobic interactions that sustain them. Here, using a bioinspired strategy that consists of programming an amphiphile with shielded directional Watson-Crick hydrogen-bonding functions, its self-assembly in water was guided toward a novel family of chiral micelle nanotubes with partially filled lipophilic pores of about 2 nm in diameter. Moreover, these tailored nanotubes are successfully demonstrated to extract and host molecules that are complementary in size and chemical affinity. Amphiphile ; Micelle ; Self-assembly ; Hydrogen bond ; Monomer ; Nanotechnology ; Aqueous solution ; Materials science ; Molecule ; Nanostructure ; Copolymer ; Amphiphilic molecule ; Aqueous medium ; Chemical engineering ; Polymer ; Chemistry ; Organic chemistry Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Polydiacetylene-based materials and applications
Authors: Jeremy Nugent | Bethany R. Shire | Dimitri F. J. Caputo | Helena D. Pickford | Frank Nightingale | Ian T. T. Houlsby | James J. Mousseau | Edward A. Anderson
Source: Angewandte Chemie (article, 2020-04-29)
Field: Chemistry — Organic Chemistry

Synthesis of All‐Carbon Disubstituted Bicyclo[1.1.1]pentanes by Iron‐Catalyzed Kumada Cross‐Coupling Abstract 1,3‐Disubstituted bicyclo[1.1.1]pentanes (BCPs) are important motifs in drug design as surrogates for p ‐substituted arenes and alkynes. Access to all‐carbon disubstituted BCPs via cross‐coupling has to date been limited to use of the BCP as the organometallic component, which restricts scope due to the harsh conditions typically required for the synthesis of metallated BCPs. Here we report a general method to access 1,3‐ C ‐disubstituted BCPs from 1‐iodo‐bicyclo[1.1.1]pentanes (iodo‐BCPs) by direct iron‐catalyzed cross‐coupling with aryl and heteroaryl Grignard reagents. This chemistry represents the first general use of iodo‐BCPs as electrophiles in cross‐coupling, and the first Kumada coupling of tertiary iodides. Benefiting from short reaction times, mild conditions, and broad scope of the coupling partners, it enables the synthesis of a wide range of 1,3‐ C ‐disubstituted BCPs including various drug analogues. Aryl ; Chemistry ; Electrophile ; Reagent ; Combinatorial chemistry ; Catalysis ; Organic synthesis ; Coupling reaction ; Coupling (piping) ; Organic chemistry ; Materials science ; Alkyl Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Asymmetric Synthesis and Catalysis
Authors: Cai Wang | Feng Zhou | Jian Zhou
Source: Chinese Journal of Organic Chemistry (article, 2020-01-01)
Field: Chemistry — Organic Chemistry

Recent Advances in the Enantioselective Copper(I)-Catalyzed Azide-Alkyne Cycloaddition Reaction 尽管铜催化的叠氮和炔烃环加成（CuAAC）反应作为点击化学的核心反应得到广泛应用，然而其不对称催化的研究却相对滞后.反应本身虽然不产生手性元素，但是能够通过对具有潜手性的炔烃或叠氮化合物的去对称化以及外消旋叠氮或炔烃化合物的动力学拆分，来不对称催化合成手性叠氮、炔烃和三氮唑类具有重要应用价值的化合物.自2013年首例高对映选择性的CuAAC反应被报道以来，相关研究有了重要进展，并被成功用于中心手性、轴手性和平面手性的构建.概述了不对称CuAAC反应的研究进展，讨论其面临的发展难题和未来的发展空间. Chemistry ; Cycloaddition ; Alkyne ; Enantioselective synthesis ; Azide ; Catalysis ; Copper ; Combinatorial chemistry ; Organic chemistry Click Chemistry and Applications ; Computational Drug Discovery Methods ; Synthesis and Catalytic Reactions
Authors: Manwendra K. Tripathi | Randhir Kumar | Rakesh Tripathi
Source: Materials Today Proceedings (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Big-data driven approaches in materials science: A survey Big data ; Data science ; Context (archaeology) ; Software deployment ; Computer science ; Volume (thermodynamics) ; Data mining ; Geography ; Physics Machine Learning in Materials Science ; Advanced X-ray and CT Imaging
Authors: Ronald Soong | Brent G. Pautler | Arvin Moser | Amy Jenne | Daniel H. Lysak | Antonio Adamo | André J. Simpson
Source: Journal of Chemical Education (article, 2020-02-07)
Field: Chemistry — Physical and Theoretical Chemistry

CASE (Computer-Assisted Structure Elucidation) Study for an Undergraduate Organic Chemistry Class Structure determination via NMR spectroscopy is a fundamental topic taught in many advanced level chemistry courses. Despite its importance as an analytical instrument, many students find the principle behind NMR-facilitated structure determination difficult to embrace. To this end, an artificial intelligence (AI) software package, namely, ACD/Structure Elucidator, is used to facilitate the teaching of NMR spectroscopic principles and its application in de novo structure elucidation of large complex organic molecules in an upper level organic chemistry class. For the purpose of this technology report, a set of standard multidimensional NMR spectra of quinidine will be used as an example, illustrating to students the potential of computer-assisted structure elucidation (CASE) as a tool for better understanding NMR spectra. Nuclear magnetic resonance spectroscopy ; Chemistry ; Class (philosophy) ; NMR spectra database ; Set (abstract data type) ; Computer science ; Organic chemistry ; Spectral line ; Artificial intelligence ; Physics ; Programming language Various Chemistry Research Topics ; Metabolomics and Mass Spectrometry Studies ; Analytical Chemistry and Chromatography
Authors: Christopher Balzer | Rama Oktavian | Mohammad Zandi | David Fairen‐Jiménez | Peyman Z. Moghadam
Source: Patterns (article, 2020-09-23)
Field: Materials Science — Materials Chemistry

Wiz: A Web-Based Tool for Interactive Visualization of Big Data In an age of information, visualizing and discerning meaning from data is as important as its collection. Interactive data visualization addresses both fronts by allowing researchers to explore data beyond what static images can offer. Here, we present Wiz, a web-based application for handling and visualizing large amounts of data. Wiz does not require programming or downloadable software for its use and allows scientists and non-scientists to unravel the complexity of data by splitting their relationships through 5D visual analytics, performing multivariate data analysis, such as principal component and linear discriminant analyses, all in vivid, publication-ready figures. With the explosion of high-throughput practices for materials discovery, information streaming capabilities, and the emphasis on industrial digitalization and artificial intelligence, we expect Wiz to serve as an invaluable tool to have a broad impact in our world of big data. Computer science ; Big data ; Data science ; Visualization ; Visual analytics ; Data visualization ; Information visualization ; Software ; World Wide Web ; Data mining Machine Learning in Materials Science ; Data Visualization and Analytics ; Cell Image Analysis Techniques
Authors: Ntalane Sello Seroka | Messai A. Mamo
Source: SN Applied Sciences (article, 2020-02-14)
Field: Materials Science — Materials Chemistry

Application of functionalised MXene-carbon nanoparticle-polymer composites in resistive hydrostatic pressure sensors Materials science ; Polymer ; Resistive touchscreen ; Composite material ; Nanoparticle ; Hydrostatic pressure ; Raman spectroscopy ; Pressure sensor ; Carbon fibers ; Chemical engineering ; Nanotechnology ; Composite number ; Computer science MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Advanced Memory and Neural Computing