jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Richard Jana | Daniele Savio | Volker L. Deringer | Lars Pastewka
Source: Modelling and Simulation in Materials Science and Engineering (article, 2019-09-18)
Field: Materials Science — Materials Chemistry

Structural and elastic properties of amorphous carbon from simulated quenching at low rates Abstract We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning interatomic potentials. By varying volume and quench rate we generate structures with a range of density and amorphous morphologies. We find that all a-C samples show a universal relationship between hybridization, bulk modulus and density despite having distinctly different cohesive energies. Differences in cohesive energy are traced back to slight changes in the distribution of bond-angles that is likely linked to thermal stability of these structures. Materials science ; Quenching (fluorescence) ; Relaxation (psychology) ; Molecular dynamics ; Amorphous solid ; Carbon fibers ; Structural stability ; Range (aeronautics) ; Volume (thermodynamics) ; Thermal stability ; Modulus ; Chemical physics ; Amorphous carbon ; Thermal ; Thermodynamics ; Condensed matter physics ; Composite material ; Crystallography ; Computational chemistry ; Chemical engineering Diamond and Carbon-based Materials Research ; High-pressure geophysics and materials ; Force Microscopy Techniques and Applications
Authors: Sami Malola | P. Nieminen | Antti Pihlajamäki | Joonas Hämäläinen | Tommi Kärkkäinen | Hannu Häkkinen
Source: Nature Communications (article, 2019-09-03)
Field: Materials Science — Materials Chemistry

A method for structure prediction of metal-ligand interfaces of hybrid nanoparticles Hybrid metal nanoparticles, consisting of a nano-crystalline metal core and a protecting shell of organic ligand molecules, have applications in diverse areas such as biolabeling, catalysis, nanomedicine, and solar energy. Despite a rapidly growing database of experimentally determined atom-precise nanoparticle structures and their properties, there has been no successful, systematic way to predict the atomistic structure of the metal-ligand interface. Here, we devise and validate a general method to predict the structure of the metal-ligand interface of ligand-stabilized gold and silver nanoparticles, based on information about local chemical environments of atoms in experimental data. In addition to predicting realistic interface structures, our method is useful for investigations on the steric effects at the metal-ligand interface, as well as for predicting isomers and intermediate structures induced by thermal dynamics or interactions with the environment. Our method is applicable to other hybrid nanomaterials once a suitable set of reference structures is available. Ligand (biochemistry) ; Nanoparticle ; Materials science ; Steric effects ; Nanomaterials ; Nanotechnology ; Nanomedicine ; Metal ; Molecule ; Interface (matter) ; Chemical physics ; Chemistry ; Stereochemistry ; Organic chemistry Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Apoorva Rao | Shafiul Haque | Hesham Ali El Enshasy | Vineeta Singh | Bhartendu Nath Mishra
Source: Biomolecules (article, 2019-12-12)
Field: Materials Science — Biomaterials

RSM–GA Based Optimization of Bacterial PHA Production and In Silico Modulation of Citrate Synthase for Enhancing PHA Production The inexhaustible nature and biodegradability of bioplastics like polyhydroxyalkanoates (PHAs) make them suitable assets to replace synthetic plastics. The eventual fate of these eco-friendly and non-toxic bioplastics relies upon the endeavors towards satisfying cost and, in addition, execution necessity. In this study, we utilized and statistically optimized different food (kitchen-/agro-) waste as a sole carbon/nitrogen source for the production of PHA at a reduced cost, indicating a proficient waste administration procedure. Seven different types of kitchen-/agro-waste were used as unique carbon source and four different types of nitrogen source were used to study their impact on PHA production by <i>Bacillus subtilis</i> MTCC 144. Among four different studied production media, mineral salt medium (MSM) (biomass: 37.7 g/L; cell dry weight: 1.8 g/L; and PHA: 1.54 g/L) was found most suitable for PHA production. Further, carbon and nitrogen components of MSM were optimized using one-factor-at-a-time experiments, and found that watermelon rind (PHA = 12.97 g/L) and pulse peel (PHA = 13.5 g/L) were the most suitable carbon and nitrogen sources, respectively, in terms of PHA (78.60%) recovery. The concentrations of these factors (sources) were statistically optimized using response surface methodology coupled with the genetic algorithm approach. Additionally, in order to enhance microbial PHA production, the interaction of citrate synthase, a key enzyme in the TCA cycle, with different known inhibitors was studied using <i>in silico</i> molecular docking approach. The inhibition of citrate synthase induces the blockage of the tricarboxylic cycle (TCA), thereby increasing the concentration of acetyl-CoA that helps in enhanced PHA production. Molecular docking of citrate synthase with different inhibitors of PubChem database revealed that hesperidin (PubChem compound CID ID 10621), generally present in citrus fruits, is the most efficient inhibitor of the TCA cycle with the binding score of -11.4 and warrants experimental validation. Overall, this study provides an efficient food waste management approach by reducing the production cost and enhancing the production of PHA, thereby lessening our reliance on petroleum-based plastics. In silico ; Citrate synthase ; Production (economics) ; Biochemistry ; Chemistry ; Enzyme ; Food science ; Microbiology ; Biology ; Gene biodegradable polymer synthesis and properties ; Orthopaedic implants and arthroplasty ; Bone Tissue Engineering Materials
Authors: Noah H. Paulson | Brandon Bocklund | Richard Otis | Zi‐Kui Liu | Marius Stan
Source: Acta Materialia (article, 2019-05-10)
Field: Materials Science — Materials Chemistry

Quantified uncertainty in thermodynamic modeling for materials design CALPHAD ; Phase diagram ; Thermodynamics ; Materials science ; Stability (learning theory) ; Statistical physics ; Invariant (physics) ; Phase (matter) ; Gibbs free energy ; Computer science ; Mathematics ; Physics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Thermal and Kinetic Analysis
Authors: Sunghyun Nam | Michael W. Easson | Brian Condon | Matthew B. Hillyer | Luyi Sun | Zhiyu Xia | Ramaswamy Nagarajan
Source: RSC Advances (article, 2019-01-01)
Field: Materials Science — Polymers and Plastics

A reinforced thermal barrier coat of a Na–tannic acid complex from the view of thermal kinetics The poor burning resistance of cotton necessitates the control of its pyrolytic reactions, but many approaches have relied on the use of synthetically engineered chemicals. Herein, we show how a natural polyphenol from plants-tannic acid-acts with sodium ions to create a robust thermal barrier coat on cotton, with a focus on thermal kinetics. The kinetic information, combined with thermal and spectral analyses, revealed that the outer layer of galloyl units in tannic acid decomposes <i>via</i> a two-step reaction, producing a multicellular char of crosslinked aromatic rings, followed by the blowing of carbonaceous cells into a further expanded structure. This intumescent function of tannic acid was found to be enhanced upon its complexation with sodium ions, which greatly increased the activation energy for the first step of the reaction of tannic acid, to promote the formation of a stable char. The resulting blown char coated the cotton fiber below the thermal decomposition temperature of cellulose and was sustained throughout the decomposition. The enhanced thermal barrier performance of the Na-tannic acid complex was demonstrated by the reduced heat release capacity of cotton, the value of which was only about one-third that of tannic acid itself, and the inhibition of flame generation on cotton. Tannic acid ; Char ; Thermal decomposition ; Chemistry ; Chemical engineering ; Cellulose ; Kinetics ; Pyrolysis ; Nuclear chemistry ; Polymer chemistry ; Organic chemistry Flame retardant materials and properties ; Dyeing and Modifying Textile Fibers ; Fire dynamics and safety research
Authors: Marcela Paredes-Laverde | Maurin Salamanca | Javier Silva | Lis Manrique-Losada | Ricardo A. Torres-Palma
Source: Journal of environmental chemical engineering (article, 2019-07-25)
Field: Materials Science — Materials Chemistry

Selective removal of acetaminophen in urine with activated carbons from rice (Oryza sativa) and coffee (Coffea arabica) husk: Effect of activating agent, activation temperature and analysis of physical-chemical interactions Husk ; Chemistry ; Adsorption ; Activated carbon ; Langmuir adsorption model ; Nuclear chemistry ; Endothermic process ; Microporous material ; Physisorption ; Chemical engineering ; Chromatography ; Organic chemistry ; Botany Covalent Organic Framework Applications ; Adsorption and biosorption for pollutant removal ; Pharmacological Effects and Toxicity Studies
Authors: Tian Yao | Liangzhi Qiao | Kaifeng Du
Source: Microporous and Mesoporous Materials (article, 2019-09-10)
Field: Materials Science — Materials Chemistry

High tough and highly porous graphene/carbon nanotubes hybrid beads enhanced by carbonized polyacrylonitrile for efficient dyes adsorption Polyacrylonitrile ; Carbonization ; Adsorption ; Materials science ; Graphene ; Carbon nanotube ; Chemical engineering ; Nanotechnology ; Environmental pollution ; Activated carbon ; Composite material ; Organic chemistry ; Polymer ; Chemistry Graphene research and applications ; Adsorption and biosorption for pollutant removal ; Supercapacitor Materials and Fabrication
Authors: Kenichi Kato | Yoshihito Tanaka | Miho Yamauchi | Koji Ohara | Takaki Hatsui
Source: Journal of Synchrotron Radiation (article, 2019-04-05)
Field: Materials Science — Materials Chemistry

A statistical approach to correct X-ray response non-uniformity in microstrip detectors for high-accuracy and high-resolution total-scattering measurements An unbiased approach to correct X-ray response non-uniformity in microstrip detectors has been developed based on the statistical estimation that the scattering intensity at a fixed angle from an object is expected to be constant within the Poisson noise. Raw scattering data of SiO<sub>2</sub> glass measured by a microstrip detector module was found to show an accuracy of 12σ<sub>PN</sub> at an intensity of 10<sup>6</sup> photons, where σ<sub>PN</sub> is the standard deviation according to the Poisson noise. The conventional flat-field calibration has failed in correcting the data, whereas the alternative approach used in this article successfully improved the accuracy from 12σ<sub>PN</sub> to 2σ<sub>PN</sub>. This approach was applied to total-scattering data measured by a gapless 15-modular detector system. The quality of the data is evaluated in terms of the Bragg reflections of Si powder, the diffuse scattering of SiO<sub>2</sub> glass, and the atomic pair distribution function of TiO<sub>2</sub> nanoparticles and Ni powder. Resolution (logic) ; Detector ; Scattering ; Optics ; Physics ; High resolution ; X-ray ; Microstrip ; Computational physics ; Computer science ; Remote sensing ; Geology ; Artificial intelligence X-ray Diffraction in Crystallography ; Advanced X-ray and CT Imaging ; Radiation Shielding Materials Analysis
Authors: Manne Madhava Reddy | Akella Sivaramakrishna
Source: Journal of Heterocyclic Chemistry (article, 2019-12-25)
Field: Chemistry — Organic Chemistry

Remarkably flexible quinazolinones—synthesis and biological applications Abstract Even though several quinazolinone derivatives have been synthesized, still there is a constant demand for designing and synthesis of new quinazolinone derivatives by fine‐tuning the electronic and steric properties of substituents due to their interesting structure‐based biological utilities and the versatile chemistry. While many of the synthetic routes are useful as building blocks in synthetic organic chemistry, the drawbacks of some of these methods like unsatisfactory or variable yields, prolonged reaction times, inadequate tolerance to other substrates, including the use of costly catalysts/reagents. This review article is mainly focused on various synthetic routes for the preparation of quinazolinones, their important properties and applications. Quinazolinone ; Chemistry ; Steric effects ; Combinatorial chemistry ; Reagent ; Organic synthesis ; Nanotechnology ; Organic chemistry ; Biochemical engineering ; Catalysis Quinazolinone synthesis and applications ; Phenothiazines and Benzothiazines Synthesis and Activities ; Synthesis and Biological Evaluation
Authors: Mohammadreza Alizadeh‐Ghodsi | Mohammad Pourhassan‐Moghaddam | Ali Zavari‐Nematabad | Brian Walker | Nasim Annabi | Abolfazl Akbarzadeh
Source: Particle & Particle Systems Characterization (article, 2019-01-07)
Field: Materials Science — Materials Chemistry

State‐of‐the‐Art and Trends in Synthesis, Properties, and Application of Quantum Dots‐Based Nanomaterials Quantum dots (QDs) with a nanoscale size range have attracted significant attention in various areas of nanotechnology due to their unique properties. Different strategies for the synthesis of QD nanoparticles are reported in which various factors, such as size, impurities, shape, and crystallinity, affect the QDs fundamental properties. Consequently, to obtain QDs with appropriate physical properties, it is required to select a synthesis method which allows enough control over the surface chemistry of QDs through fine-tuning of the synthesis parameters. Moreover, QDs nanocrystals are recently used in multidisciplinary research integrated with biological interfaces. The state-of-the-art methods for synthesizing QDs and bioconjugation strategies to provide insight into various applications of these nanomaterials are discussed herein. Nanomaterials ; Quantum dot ; Nanotechnology ; Bioconjugation ; Materials science ; Nanoparticle ; Nanoscopic scale ; Crystallinity Quantum Dots Synthesis And Properties ; Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications
Authors: Iti Gupta | Praseetha E. Kesavan
Source: Frontiers in Chemistry (review, 2019-12-10)
Field: Materials Science — Materials Chemistry

Carbazole Substituted BODIPYs Difluoroboron-dipyrromethenes (BODIPYs) are highly popular fluorescent dyes with applications as NIR probes for bioimaging, fluorescent tags/sensors and as photosensitizers in cancer therapy and organic photovoltaics. This review concentrates on the synthesis and spectral properties of BODIPY dyes conjugated with carbazole heterocycle. The carbazole is an electron rich tricyclic compound and due to its excellent electronic properties, it is extensively used in the production of electroluminescent materials and polymers. This review highlights the recent progress made on the series of BODIPY derivatives containing carbazole ring at <i>alpha, beta</i>, and <i>meso</i>-positions of the BODIPY skeleton. Carbazole based hybrid BODIPYs, carbazole linked aza-BODIPYs and carbazole-fused BODIPYs are also discussed. Carbazole ; BODIPY ; Fluorescence ; Photochemistry ; Chemistry ; Electroluminescence ; Conjugated system ; Indoline ; Polymer ; Materials science ; Organic chemistry Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Nanoplatforms for cancer theranostics
Authors: Ethan D. Smith | Keith D. Hendren | James V. Haag | E. Johan Foster | Stephen M. Martin
Source: Nanomaterials (article, 2019-01-20)
Field: Materials Science — Biomaterials

Functionalized Cellulose Nanocrystal Nanocomposite Membranes with Controlled Interfacial Transport for Improved Reverse Osmosis Performance Thin-film nanocomposite membranes (TFNs) are a recent class of materials that use nanoparticles to provide improvements over traditional thin-film composite (TFC) reverse osmosis membranes by addressing various design challenges, e.g., low flux for brackish water sources, biofouling, etc. In this study, TFNs were produced using as-received cellulose nanocrystals (CNCs) and 2,2,6,6-Tetramethylpiperidine-1-oxyl (TEMPO)-oxidized cellulose nanocrystals (TOCNs) as nanoparticle additives. Cellulose nanocrystals are broadly interesting due to their high aspect ratios, low cost, sustainability, and potential for surface modification. Two methods of membrane fabrication were used in order to study the effects of nanoparticle dispersion on membrane flux and salt rejection: a vacuum filtration method and a monomer dispersion method. In both cases, various quantities of CNCs and TOCNs were incorporated into a polyamide TFC membrane via in-situ interfacial polymerization. The flux and rejection performance of the resulting membranes was evaluated, and the membranes were characterized via attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR), transmission electron microscopy (TEM), and atomic force microscopy (AFM). The vacuum filtration method resulted in inconsistent TFN formation with poor nanocrystal dispersion in the polymer. In contrast, the dispersion method resulted in more consistent TFN formation with improvements in both water flux and salt rejection observed. The best improvement was obtained via the monomer dispersion method at 0.5 wt% TOCN loading resulting in a 260% increase in water flux and an increase in salt rejection to 98.98 ± 0.41% compared to 97.53 ± 0.31% for the plain polyamide membrane. The increased flux is attributed to the formation of nanochannels at the interface between the high aspect ratio nanocrystals and the polyamide matrix. These nanochannels serve as rapid transport pathways through the membrane, and can be used to tune selectivity via control of particle/polymer interactions. Membrane ; Materials science ; Chemical engineering ; Nanocomposite ; Interfacial polymerization ; Reverse osmosis ; Fourier transform infrared spectroscopy ; Dispersion (optics) ; Nanocrystal ; Nanoparticle ; Surface modification ; Cellulose ; Monomer ; Cellulose triacetate ; Polymer ; Nanotechnology ; Composite material ; Chemistry Advanced Cellulose Research Studies ; Membrane Separation Technologies ; Electrohydrodynamics and Fluid Dynamics
Authors: Yolaine Danard | Régis Poulain | M. Garcia | Raphaëlle Guillou | Dominique Thiaudière | S.A. Mantri | Rajarshi Banerjee | Fan Sun | F. Prima
Source: Materialia (article, 2019-10-16)
Field: Materials Science — Materials Chemistry

Microstructure design and in-situ investigation of TRIP/TWIP effects in a forged dual-phase Ti–10V–2Fe–3Al alloy Twip ; Materials science ; Alloy ; Microstructure ; Plasticity ; Metallurgy ; Crystal twinning ; Work hardening ; Ductility (Earth science) ; Composite material ; Creep Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties ; Additive Manufacturing Materials and Processes
Authors: Zhuo Cao | Yabo Dan | Zheng Xiong | Chengcheng Niu | Xiang Li | Songrong Qian | Jianjun Hu
Source: Crystals (article, 2019-04-03)
Field: Materials Science — Materials Chemistry

Convolutional Neural Networks for Crystal Material Property Prediction Using Hybrid Orbital-Field Matrix and Magpie Descriptors Computational prediction of crystal materials properties can help to do large-scale in-silicon screening. Recent studies of material informatics have focused on expert design of multi-dimensional interpretable material descriptors/features. However, successes of deep learning such as Convolutional Neural Networks (CNN) in image recognition and speech recognition have demonstrated their automated feature extraction capability to effectively capture the characteristics of the data and achieve superior prediction performance. Here, we propose CNN-OFM-Magpie, a CNN model with OFM (Orbital-field Matrix) and Magpie descriptors to predict the formation energy of 4030 crystal material by exploiting the complementarity of two-dimensional OFM features and Magpie features. Experiments showed that our method achieves better performance than conventional regression algorithms such as support vector machines and Random Forest. It is also better than CNN models using only the OFM features, the Magpie features, or the basic one-hot encodings. This demonstrates the advantages of CNN and feature fusion for materials property prediction. Finally, we visualized the two-dimensional OFM descriptors and analyzed the features extracted by the CNN to obtain greater understanding of the CNN-OFM model. Convolutional neural network ; Computer science ; Artificial intelligence ; Pattern recognition (psychology) ; Support vector machine ; Feature extraction ; Field (mathematics) ; Feature (linguistics) ; Complementarity (molecular biology) ; Property (philosophy) ; Random forest ; Mathematics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Computational Drug Discovery Methods
Authors: Jun Li | K. Song | Jörg Behler
Source: Physical Chemistry Chemical Physics (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry Correction for 'A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry' by Jun Li et al., Phys. Chem. Chem. Phys., 2019, 21, 9672-9682, DOI: . Symmetry (geometry) ; Permutation (music) ; Artificial neural network ; Statistical physics ; Physics ; Mathematics ; Biological system ; Computational chemistry ; Computer science ; Chemistry ; Artificial intelligence ; Geometry Machine Learning in Materials Science ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Vsevolod Ya. Iakovlev | Dmitry V. Krasnikov | Eldar M. Khabushev | Julia V. Kolodiazhnaia | Albert G. Nasibulin
Source: Carbon (article, 2019-07-03)
Field: Materials Science — Materials Chemistry

Artificial neural network for predictive synthesis of single-walled carbon nanotubes by aerosol CVD method Carbon nanotube ; Aerosol ; Materials science ; Yield (engineering) ; Artificial neural network ; Nanotechnology ; Biological system ; Chemical engineering ; Composite material ; Computer science ; Chemistry ; Artificial intelligence ; Organic chemistry ; Engineering Carbon Nanotubes in Composites ; Graphene research and applications ; Thermal properties of materials
Authors: Haiping Su | Cheng Lian | Jichuan Liu | Honglai Liu
Source: Chemical Engineering Science (article, 2019-03-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Machine learning models for solvent effects on electric double layer capacitance Support vector machine ; Capacitance ; Capacitor ; Supercapacitor ; Capacitive sensing ; Linear regression ; Biological system ; Artificial intelligence ; Computer science ; Machine learning ; Materials science ; Chemistry ; Engineering ; Electrical engineering ; Voltage Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Fuel Cells and Related Materials