jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Akash Deb | Animesh Debnath | KartickLal Bhowmik | Sajal Rudra Paul | Bıswajıt Saha
Source: International Journal of Environmental & Analytical Chemistry (article, 2021-07-02)
Field: Chemistry — Organic Chemistry

Application of polyaniline impregnated mixed phase Fe <sub>2</sub> O <sub>3</sub> , MnFe <sub>2</sub> O <sub>4</sub> and ZrO <sub>2</sub> nanocomposite for rapid abatement of binary dyes from aqua matrix: response surface optimisation Wastewater loaded with toxic dyes causes serious environmental problems because of their high toxicity and needs to be treated before their disposal. In this research, mixed phase of Fe2O3, MnFe2O4 and ZrO2 nanocomposite was impregnated onto polyaniline to prepare a new nanocomposite (Fe-Mn-Zr/PANI-NC). The produced nanocomposite was utilised to adsorb methyl orange (MO) and eosin yellow (EY) dyes from binary dye solution. The response surface methodology (RSM) based optimisation showed that MO and EY dyes can be removed with ~98% efficiency under optimal experimental conditions. The adsorption process was quick in the wide solution pH range from 2.0 to 5.0 and the equilibrium was achieved within 5 min of reaction at solution pH 5.0. The adsorption process was mainly driven by strong electrostatic attraction and π-π interaction between dye molecules and Fe-Mn-Zr/PANI-NC. Kinetic study reveals the applicability of the pseudo-second-order and intra-particle diffusion model and the maximal adsorption capacity of Fe-Mn-Zr/PANI-NC was computed using the Langmuir isotherm model and found to be 217.39 mg/g for MO dye and 117.65 mg/g for EY dye. Therefore it can be concluded that Fe-Mn-Zr/PANI-NC can be a potential adsorbent for MO and EY dye remediation from wastewater due to high adsorption capacity, short equilibrium time, high reusability and adsorption favourability in a wide range of solution pH. Adsorption ; Nanocomposite ; Materials science ; Methyl orange ; Polyaniline ; Chemical engineering ; Langmuir adsorption model ; Langmuir ; Nuclear chemistry ; Chemistry ; Organic chemistry ; Composite material ; Polymer ; Catalysis ; Photocatalysis Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal
Authors: Adelin Patoux | Gonzague Agez | Christian Girard | Vincent Paillard | Peter R. Wiecha | Aurélie Lecestre | F. Carcenac | Guilhem Larrieu | Arnaud Arbouet
Source: Scientific Reports (article, 2021-03-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Challenges in nanofabrication for efficient optical metasurfaces Optical metasurfaces have raised immense expectations as cheaper and lighter alternatives to bulk optical components. In recent years, novel components combining multiple optical functions have been proposed pushing further the level of requirement on the manufacturing precision of these objects. In this work, we study in details the influence of the most common fabrication errors on the optical response of a metasurface and quantitatively assess the tolerance to fabrication errors based on extensive numerical simulations. We illustrate these results with the design, fabrication and characterization of a silicon nanoresonator-based metasurface that operates as a beam deflector in the near-infrared range. Fabrication ; Nanolithography ; Computer science ; Silicon ; Range (aeronautics) ; Optoelectronics ; Optics ; Materials science ; Nanotechnology ; Physics Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Photonic Crystals and Applications
Authors: Julien Devos | Sven Robijns | Cédric Van Goethem | Ibrahim Khalil | Michiel Dusselier
Source: Chemistry of Materials (article, 2021-03-02)
Field: Chemistry — Inorganic Chemistry

Interzeolite Conversion and the Role of Aluminum: Toward Generic Principles of Acid Site Genesis and Distributions in ZSM-5 and SSZ-13 The performance of zeolite catalysts depends not only on the strength and number of Brønsted acid (or exchange) sites but also on synergistic effects derived from their proximity, in particular, and their distribution, in general. Little is known on the genesis of acid sites and site distributions in hydrothermal zeolite synthesis. By an extensive study of five crystallization systems yielding ZSM-5 (MFI) and SSZ-13 (CHA), with a focus on interzeolite conversion (IZC) methods, several synthesis factors and mechanisms that are key in determining the output acid site distribution have been identified. Key in this study were temporal synthesis profiles while probing the distribution and evolution of proximal acid sites with divalent cation capacity measurements. Over the course of different crystallizations, changing local charge distributions are detected, notably within crystalline materials upon prolonged exposure (maturation). Aluminum is clearly the key driver in IZC syntheses, from charge, dissolution, concentration, and mobility points of view. Quasigeneric principles for IZC syntheses are proposed, distinguishing between Al-loving and Al-averse systems, enabling a new degree of control over the acidity and ion-exchange properties of zeolites, of use to tailoring catalytic activity. Zeolite ; ZSM-5 ; Crystallization ; Dissolution ; Catalysis ; Ion exchange ; Hydrothermal synthesis ; Aluminium ; Chemistry ; Hydrothermal circulation ; Molecular sieve ; Acid strength ; Divalent ; Inorganic chemistry ; Chemical engineering ; Ion ; Materials science ; Physical chemistry ; Organic chemistry Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Catalysis for Biomass Conversion
Authors: Elizabeth Voke | Rebecca L. Pinals | Natalie S. Goh | Markita P. Landry
Source: ACS Sensors (article, 2021-07-19)
Field: Materials Science — Materials Chemistry

<i>In Planta</i> Nanosensors: Understanding Biocorona Formation for Functional Design Climate change and population growth are straining agricultural output. To counter these changes and meet the growing demand for food and energy, the monitoring and engineering of crops are becoming increasingly necessary. Nanoparticle-based sensors have emerged in recent years as new tools to advance agricultural practices. As these nanoparticle-based sensors enter and travel through the complex biofluids within plants, biomolecules including proteins, metabolites, lipids, and carbohydrates adsorb onto the nanoparticle surfaces, forming a coating known as the "bio-corona". Understanding these nanoparticle-biomolecule interactions that govern nanosensor function in plants will be essential to successfully develop and translate nanoparticle-based sensors into broader agricultural practice. Nanosensor ; Nanotechnology ; Computer science ; Biochemical engineering ; Engineering ; Materials science Nanoparticles: synthesis and applications ; Carbon Nanotubes in Composites ; Nanotechnology research and applications
Authors: Di Zhang | Weilong Chen | Jie Zou | Jingdong Luo
Source: Chemistry of Materials (article, 2021-05-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Critical Role of Non-classical Intermolecular Hydrogen Bonding in Affecting the π–π Stacking and Nonlinear Optical Properties of Tricyanofuran-Based Push–Pull Heptamethines Currently, there is immense interest in the chemistry of push–pull heptamethines containing a strong acceptor of 2-dicyanomethylidene-3-cyano-4,5,5-trimethyl-2,5-dihydrofuran (TCF). This class of compounds is important as second-order nonlinear optical (NLO) chromophores for electro-optic (EO) applications. The crystal packing of TCF-based NLO chromophores is generally dominated by intermolecular π–π stacking and non-classical C–H···N(cyano) hydrogen bonding interactions, considerably limiting the bulk NLO properties of chromophores in solid films. In this paper, we report a series of TCF-based push–pull heptamethines bearing the substituent of 4,5-diphenyl-oxazol-2-ylsulfanyl group at the central position of the π-conjugated bridge. Crystallographic studies show a very uncommon crystal packing mode of one-dimensional chain structure with vanished C–H···N(cyano) contacts and negligible π–π stacking. Such reduced intermolecular interactions and fine-tuned bond length alternation lead to NLO performance breakthrough of these chromophores in poled polymeric films, including much better EO coefficients up to 465% in improvement, higher polar order, and larger molecular hyperpolarizabilities (up to 4,135 × 10–30 esu at 1304 nm), over the results from the simple chloro-substituted heptamethines. Our study indicates that the interplay of steric effect, non-classical C–H···N hydrogen bonding, and intermolecular π–π stacking is critically important in optimizing the supramolecular assembly and NLO properties of TCF-based heptamethines for photonic applications. Chromophore ; Stacking ; Intermolecular force ; Hydrogen bond ; Steric effects ; Supramolecular chemistry ; Crystallography ; Crystal structure ; Acceptor ; Materials science ; Nonlinear optics ; Chemistry ; Crystal engineering ; Substituent ; Molecule ; Photochemistry ; Stereochemistry ; Organic chemistry ; Optics Nonlinear Optical Materials Research ; Crystallography and molecular interactions ; Crystal structures of chemical compounds
Authors: Nana Sun | Dayu Zhou | Wenwen Liu | Aikui Li | Yunpeng Su | Peng Jiang | Yaozhong Zou | Shuyan Shi | Feng Liu
Source: Journal of Power Sources (article, 2021-01-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Sputtered titanium nitride films with finely tailored surface activity and porosity for high performance on-chip micro-supercapacitors Materials science ; Supercapacitor ; Fabrication ; Microelectronics ; Titanium nitride ; Capacitance ; Nanotechnology ; Tin ; Energy storage ; Electrode ; Porosity ; Optoelectronics ; Nitride ; Composite material ; Metallurgy ; Layer (electronics) ; Chemistry ; Power (physics) Supercapacitor Materials and Fabrication ; MXene and MAX Phase Materials ; Advancements in Battery Materials
Authors: Natalia Álvarez-Santullano | Pamela Villegas | Mario Sepúlveda Mardones | Roberto E. Durán | Raúl A. Donoso | Ángela González | Claudia Sanhueza | Rodrigo Navia | Francisca Acevedo | Danilo Pérez‐Pantoja | Michael Seeger
Source: Microorganisms (review, 2021-06-12)
Field: Materials Science — Biomaterials

Genome-Wide Metabolic Reconstruction of the Synthesis of Polyhydroxyalkanoates from Sugars and Fatty Acids by Burkholderia Sensu Lato Species <i>Burkholderia</i> sensu lato (s.l.) species have a versatile metabolism. The aims of this review are the genomic reconstruction of the metabolic pathways involved in the synthesis of polyhydroxyalkanoates (PHAs) by <i>Burkholderia</i> s.l. genera, and the characterization of the PHA synthases and the <i>pha</i> genes organization. The reports of the PHA synthesis from different substrates by <i>Burkholderia</i> s.l. strains were reviewed. Genome-guided metabolic reconstruction involving the conversion of sugars and fatty acids into PHAs by 37 <i>Burkholderia</i> s.l. species was performed. Sugars are metabolized via the Entner-Doudoroff (ED), pentose-phosphate (PP), and lower Embden-Meyerhoff-Parnas (EMP) pathways, which produce reducing power through NAD(P)H synthesis and PHA precursors. Fatty acid substrates are metabolized via <i>β</i>-oxidation and de novo synthesis of fatty acids into PHAs. The analysis of 194 <i>Burkholderia</i> s.l. genomes revealed that all strains have the <i>phaC</i>, <i>phaA,</i> and <i>phaB</i> genes for PHA synthesis, wherein the <i>phaC</i> gene is generally present in ≥2 copies. PHA synthases were classified into four phylogenetic groups belonging to class I II and III PHA synthases and one outlier group. The reconstruction of PHAs synthesis revealed a high level of gene redundancy probably reflecting complex regulatory layers that provide fine tuning according to diverse substrates and physiological conditions. Polyhydroxyalkanoates ; Burkholderia ; Biology ; Biochemistry ; Gene ; Genome ; Metabolic pathway ; Microbiology ; Genetics ; Bacteria biodegradable polymer synthesis and properties ; Biopolymer Synthesis and Applications ; Enzyme Catalysis and Immobilization
Authors: Yun Bai | Huaiyu Wang | Jianghua He | Yuetao Zhang | Eugene Y.‐X. Chen
Source: Nature Communications (article, 2021-08-12)
Field: Chemistry — Organic Chemistry

Dual-initiating and living frustrated Lewis pairs: expeditious synthesis of biobased thermoplastic elastomers Biobased poly(γ-methyl-α-methylene-γ-butyrolactone) (PMMBL), an acrylic polymer bearing a cyclic lactone ring, has attracted increasing interest because it not only is biorenewable but also exhibits superior properties to petroleum-based linear analog poly(methyl methacrylate) (PMMA). However, such property enhancement has been limited to resistance to heat and solvent, and mechanically both types of polymers are equally brittle. Here we report the expeditious synthesis of well-defined PMMBL-based ABA tri-block copolymers (tri-BCPs)-enabled by dual-initiating and living frustrated Lewis pairs (FLPs)-which are thermoplastic elastomers showing much superior mechanical properties, especially at high working temperatures (80-130 °C), to those of PMMA-based tri-BCPs. The FLPs consist of a bulky organoaluminum Lewis acid and a series of newly designed bis(imino)phosphine superbases bridged by an alkyl linker, which promote living polymerization of MMBL. Uniquely, such bisphosphine superbases initiate the chain growth from both P-sites concurrently, enabling the accelerated synthesis of tri-BCPs in a one-pot, two-step procedure. The results from mechanistic studies, including the single crystal structure of the dually initiated active species, detailed polymerizations, and kinetic studies confirm the livingness of the polymerization and support the proposed polymerization mechanism featuring the dual initiation and subsequent chain growth from both P-sites of the superbase di-initiator. Materials science ; Polymerization ; Lewis acids and bases ; Copolymer ; Polymer chemistry ; Thermoplastic elastomer ; Elastomer ; Polymer ; Chemistry ; Organic chemistry ; Catalysis ; Composite material Organoboron and organosilicon chemistry ; Synthesis and characterization of novel inorganic/organometallic compounds ; Organometallic Complex Synthesis and Catalysis
Authors: Ryan A. Hackler | Kimaya Vyavhare | Robert M. Kennedy | Gökhan Çelik | Uddhav Kanbur | Philip J. Griffin | Aaron D. Sadow | Guiyan Zang | Amgad Elgowainy | Pingping Sun | Kenneth R. Poeppelmeier | Ali Erdemir | Massimiliano Delferro
Source: ChemSusChem (article, 2021-05-26)
Field: Materials Science — Biomaterials

Synthetic Lubricants Derived from Plastic Waste and their Tribological Performance The energy efficiency, mechanical durability, and environmental compatibility of all moving machine components rely heavily on advanced lubricants for smooth and safe operation. Herein an alternative family of high-quality liquid (HQL) lubricants was derived by the catalytic conversion of pre- and post-consumer polyolefin waste. The plastic-derived lubricants performed comparably to synthetic base oils such as polyalphaolefins (PAOs), both with a wear scar volume (WSV) of 7.5×10<sup>-5</sup> mm<sup>-3</sup> . HQLs also performed superior to petroleum-based lubricants such as Group III mineral oil with a WSV of 1.7×10<sup>-4</sup> mm<sup>-3</sup> , showcasing a 44 % reduction in wear. Furthermore, a synergistic reduction in friction and wear was observed when combining the upcycled plastic lubricant with synthetic oils. Life cycle and techno-economic analyses also showed this process to be energetically efficient and economically feasible. This novel technology offers a cost-effective opportunity to reduce the harmful environmental impact of plastic waste on our planet and to save energy through reduction of friction and wear-related degradations in transportation applications akin to synthetic oils. Lubricant ; Polyolefin ; Materials science ; Compatibility (geochemistry) ; Tribology ; Durability ; Synthetic oil ; Plastic waste ; Petroleum ; Waste management ; Base oil ; Pulp and paper industry ; Process engineering ; Composite material ; Organic chemistry ; Chemistry ; Engineering biodegradable polymer synthesis and properties ; Lubricants and Their Additives ; Microplastics and Plastic Pollution
Authors: Christos Tsakonas | Marinos Dimitropoulos | Anastasios C. Manikas | Costas Galiotis
Source: Nanoscale (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

Growth and<i>in situ</i>characterization of 2D materials by chemical vapour deposition on liquid metal catalysts: a review 2D materials (2DMs) have now been established as unique and attractive alternatives to replace current technological materials in a number of applications. Chemical vapour deposition (CVD), is undoubtedly the most renowned technique for thin film synthesis and meets all requirements for automated large-scale production of 2DMs. Currently most CVD methods employ solid metal catalysts (SMCat) for the growth of 2DMs however their use has been found to induce structural defects such as wrinkles, fissures, and grain boundaries among others. On the other hand, liquid metal catalysts (LMCat), constitute a possible alternative for the production of defect-free 2DMs albeit with a small temperature penalty. This review is a comprehensive report of past attempts to employ LMCat for the production of 2DMs with emphasis on graphene growth. Special attention is paid to the underlying mechanisms that govern crystal growth and/or grain consolidation and film coverage. Finally, the advent of online metrology which is particularly effective for monitoring the chemical processes under LMCat conditions is also reviewed and certain directions for future development are drawn. Characterization (materials science) ; In situ ; Catalysis ; Materials science ; Chemical vapor deposition ; Metal ; Deposition (geology) ; Chemical engineering ; Nanotechnology ; Metallurgy ; Chemistry ; Organic chemistry ; Geology ; Engineering Graphene research and applications ; 2D Materials and Applications ; ZnO doping and properties
Authors: Prina Mehta | Manoochehr Rasekh | Mohammed Patel | Ekhoerose Onaiwu | Kazem Nazari | I. Kucuk | Philippe Wilson | Muhammad Sohail Arshad | Zeeshan Ahmad | Ming‐Wei Chang
Source: Advanced Drug Delivery Reviews (review, 2021-06-04)
Field: Materials Science — Biomaterials

Recent applications of electrical, centrifugal, and pressurised emerging technologies for fibrous structure engineering in drug delivery, regenerative medicine and theranostics Nanotechnology ; Spinning ; Materials science ; Electrospinning ; Drug delivery ; Fabrication ; Fiber ; Mechanical engineering ; Polymer ; Engineering ; Composite material Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Advanced Sensor and Energy Harvesting Materials
Authors: Krisztina J. Szekeres | Soma Vesztergom | Mária Újvári | Győző G. Láng
Source: ChemElectroChem (article, 2021-03-01)
Field: Chemistry — Electrochemistry

Methods for the Determination of Valid Impedance Spectra in Non‐stationary Electrochemical Systems: Concepts and Techniques of Practical Importance Abstract Electrochemical impedance spectroscopy (EIS) is a widely used technique for characterizing electrochemical systems. The term “electrochemical impedance spectroscopy” actually has a two‐fold meaning: it is both a measurement technique to determine impedance spectra and an analysis tool for extracting information about an electrochemical system. Contrary to some opinions, the design of valid EIS measurements is not trivial in practice, as systems under test also have to meet certain requirements to ensure the validity of the measured data. One of the most serious and underestimated problems is that many electrochemical systems (including biological, reacting, and corroding systems) are intrinsically non‐stationary and are affected by time‐dependent phenomena. This study provides an overview and guidance on some of the methodologies proposed in the literature to address problems related to impedance measurements in time‐varying (non‐stationary) systems. Selected techniques for the determination of “true” impedance spectra in non‐stationary systems are briefly reviewed. To better understand the theoretical background of the different approaches, basic principles of the measuring methods and the fundamentals of data collection, validation, and correction are also discussed. Dielectric spectroscopy ; Electrical impedance ; Computer science ; Electronic engineering ; Electrochemistry ; Chemistry ; Electrical engineering ; Engineering ; Electrode Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Conducting polymers and applications
Authors: Kazuya Hiraide | Kenta Hirayama | Katsuhiro Endo | Mayu Muramatsu
Source: Computational Materials Science (article, 2021-01-18)
Field: Materials Science — Materials Chemistry

Application of deep learning to inverse design of phase separation structure in polymer alloy In this study, using some machine learning methods, we develop a framework that deals with forward analysis to predict a property from a polymer alloy’s phase separation structure and inverse design to generate the structure from the property. We only consider Young’s modulus as the property in this study. The forward analysis is performed using a convolutional neural network (CNN) and the inverse design is realized by a random search toward a model combining a generative adversarial network (GAN) and a CNN. This framework is applicable to other properties at a low computational cost, and latent variables belonging to the GAN are useful for feature extraction. Inverse ; Computer science ; Convolutional neural network ; Property (philosophy) ; Generative grammar ; Phase (matter) ; Feature (linguistics) ; Deep learning ; Alloy ; Artificial neural network ; Artificial intelligence ; Algorithm ; Mathematical optimization ; Materials science ; Mathematics ; Physics ; Composite material Machine Learning in Materials Science ; Hydrogen embrittlement and corrosion behaviors in metals ; Microstructure and Mechanical Properties of Steels
Authors: Teng Long | Nuno M. Fortunato | Yixuan Zhang | Oliver Gutfleisch | Hongbin Zhang
Source: Materials Research Letters (article, 2021-01-11)
Field: Materials Science — Materials Chemistry

An accelerating approach of designing ferromagnetic materials via machine learning modeling of magnetic ground state and Curie temperature Magnetic materials have a plethora of applications from information technologies to energy harvesting. However, their functionalities are often limited by the magnetic ordering temperature. In this work, we performed random forest on the magnetic ground state and the Curie temperature (TC) to classify ferromagnetic and antiferromagnetic compounds and to predict the TC of the ferromagnets. The resulting accuracy is about 87% for classification and 91% for regression. When the trained model is applied to magnetic intermetallic materials in Materials Project, the accuracy is comparable. Our work paves the way to accelerate the discovery of new magnetic compounds for technological applications. Ferromagnetism ; Curie temperature ; Antiferromagnetism ; Ground state ; Random forest ; Intermetallic ; Work (physics) Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; Heusler alloys: electronic and magnetic properties