jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Travis Kessler | Peter C. St. John | Junqing Zhu | Charles S. McEnally | Lisa D. Pfefferle | J. Hunter Mack
Source: Proceedings of the Combustion Institute (article, 2020-09-24)
Field: Chemistry — Organic Chemistry

A comparison of computational models for predicting yield sooting index Artificial neural network ; Cetane number ; Interpretability ; Diesel fuel ; Jet fuel ; Multivariate statistics ; Biological system ; Yield (engineering) ; Computer science ; Algorithm ; Machine learning ; Process engineering ; Artificial intelligence ; Biodiesel ; Chemistry ; Materials science ; Engineering ; Organic chemistry ; Catalysis Chemical Thermodynamics and Molecular Structure ; Free Radicals and Antioxidants ; Computational Drug Discovery Methods
Authors: Victor Kang | Birgit Lengerer | Ruddy Wattiez | Patrick Flammang
Source: Open Biology (article, 2020-06-01)
Field: Materials Science — Biomaterials

Molecular insights into the powerful mucus-based adhesion of limpets ( <i>Patella vulgata</i> L.) Limpets (<i>Patella vulgata</i> L.) are renowned for their powerful attachments to rocks on wave-swept seashores. Unlike adult barnacles and mussels, limpets do not adhere permanently; instead, they repeatedly transition between long-term adhesion and locomotive adhesion depending on the tide. Recent studies on the adhesive secretions (bio-adhesives) of marine invertebrates have expanded our knowledge on the composition and function of temporary and permanent bio-adhesives. In comparison, our understanding of the limpets' transitory adhesion remains limited. In this study, we demonstrate that suction is not the primary attachment mechanism in <i>P. vulgata</i>; rather, they secrete specialized pedal mucus for glue-like adhesion. Through combined transcriptomics and proteomics, we identified 171 protein sequences from the pedal mucus. Several of these proteins contain conserved domains found in temporary bio-adhesives from sea stars, sea urchins, marine flatworms and sea anemones. Many of these proteins share homology with fibrous gel-forming glycoproteins, including fibrillin, hemolectin and SCO-spondin. Moreover, proteins with potential protein- and glycan-degrading domains could have an immune defence role or assist degrading adhesive mucus to facilitate the transition from stationary to locomotive states. We also discovered glycosylation patterns unique to the pedal mucus, indicating that specific sugars may be involved in transitory adhesion. Our findings elucidate the mechanisms underlying <i>P. vulgata</i> adhesion and provide opportunities for future studies on bio-adhesives that form strong attachments and resist degradation until necessary for locomotion. Biology ; Mucus ; Gastropoda ; Limpet ; Ecology ; Adhesion ; Patella ; Zoology ; Anatomy Silk-based biomaterials and applications ; Insect and Arachnid Ecology and Behavior ; Adhesion, Friction, and Surface Interactions
Authors: Antonios Morellos | Georgios Tziotzios | C. G. Orfanidou | Xanthoula Eirini Pantazi | Christos Sarantaris | Varvara I. Maliogka | Thomas Alexandridis | Dimitrios Moshou
Source: Remote Sensing (article, 2020-06-13)
Field: Chemistry — Analytical Chemistry

Non-Destructive Early Detection and Quantitative Severity Stage Classification of Tomato Chlorosis Virus (ToCV) Infection in Young Tomato Plants Using Vis–NIR Spectroscopy Tomato chlorosis virus (ToCV) is a serious, emerging tomato pathogen that has a significant impact on the quality and quantity of tomato production worldwide. Detecting ToCV via means of spectral measurements in an early pre-symptomatic stage offers an alternative to the existing laboratory methods, leading to better disease management in the field. In this study, leaf spectra from healthy and diseased leaves were measured with a spectrometer. The diseased leaves were subjected to RT-qPCR for the detection and quantification of the titer of ToCV. Neighborhood component analysis (NCA) algorithm was employed for the feature selection of the effective wavelengths and the most important vegetation indices out of the 24 that were tested. Two machine learning methods, namely XY-fusion network (XY-F) and multilayer perceptron with automated relevance determination (MLP–ARD), were employed for the estimation of the disease existence and viral load in the tomato leaves. The results showed that before outlier elimination, the MLP–ARD classifier generally outperformed the XY-F network with an overall accuracy of 92.1% against 88.3% for the XY-F. Outlier elimination contributed to the performance of the classifiers as the overall accuracy for both XY-F and MLP–ARD reached 100%. Multilayer perceptron ; Chlorosis ; Stage (stratigraphy) ; Horticulture ; Pattern recognition (psychology) ; Biology ; Artificial intelligence ; Mathematics ; Veterinary medicine ; Computer science ; Artificial neural network ; Medicine Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Smart Agriculture and AI
Authors: Miguel Ruiz de Sotto | Patrice Longère | V. Doquet | Jessica Papasidero
Source: International Journal of Plasticity (article, 2020-06-08)
Field: Materials Science — Materials Chemistry

A constitutive model for a rate and temperature-dependent, plastically anisotropic titanium alloy Materials science ; Constitutive equation ; Titanium alloy ; Strain rate ; Composite material ; Hardening (computing) ; Viscoplasticity ; Finite element method ; Strain hardening exponent ; Toughness ; Isotropy ; Plasticity ; Structural engineering ; Alloy High-Velocity Impact and Material Behavior ; Metal Forming Simulation Techniques ; Metallurgy and Material Forming
Authors: Long Yang | Elizabeth Culbertson | Nancy K. Thomas | Hung Vuong | Emil T. S. Kjær | Kirsten M. Ø. Jensen | Matthew G. Tucker | Simon J. L. Billinge
Source: Acta Crystallographica Section A Foundations and Advances (article, 2020-11-12)
Field: Materials Science — Materials Chemistry

A cloud platform for atomic pair distribution function analysis: <i>PDFitc</i> A cloud web platform for analysis and interpretation of atomic pair distribution function (PDF) data (PDFitc) is described. The platform is able to host applications for PDF analysis to help researchers study the local and nanoscale structure of nanostructured materials. The applications are designed to be powerful and easy to use and can, and will, be extended over time through community adoption and development. The currently available PDF analysis applications, structureMining, spacegroupMining and similarityMapping, are described. In the first and second the user uploads a single PDF and the application returns a list of best-fit candidate structures, and the most likely space group of the underlying structure, respectively. In the third, the user can upload a set of measured or calculated PDFs and the application returns a matrix of Pearson correlations, allowing assessment of the similarity between different data sets. structureMining is presented here as an example to show the easy-to-use workflow on PDFitc. In the future, as well as using the PDFitc applications for data analysis, it is hoped that the community will contribute their own codes and software to the platform. Upload ; Computer science ; Cloud computing ; Workflow ; Data mining ; Set (abstract data type) ; Data set ; Function (biology) ; Data science ; Database ; World Wide Web ; Operating system ; Artificial intelligence X-ray Diffraction in Crystallography ; Metal-Organic Frameworks: Synthesis and Applications ; Crystal Structures and Properties
Authors: Cecilia Cerretani | Jiro Kondo | Tom Vosch
Source: CrystEngComm (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Mutation of position 5 as a crystal engineering tool for a NIR-emitting DNA-stabilized Ag<sub>16</sub> nanocluster Mutation of position 5 allows modification of the crystal packing of asymmetric DNA-Ag<sub>16</sub>NC units. Position (finance) ; Crystal (programming language) ; DNA ; Mutation ; Materials science ; Crystallography ; Crystal engineering ; Crystal structure ; Nanotechnology ; Chemistry ; Genetics ; Computer science ; Biology ; Business Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Or Perlman | Hirotaka Ito | Assaf A. Gilad | Michael T. McMahon | E. Antonio Chiocca | Hiroshi Nakashima | Christian T. Farrar
Source: Scientific Reports (article, 2020-11-26)
Field: Materials Science — Materials Chemistry

Redesigned reporter gene for improved proton exchange-based molecular MRI contrast Reporter gene imaging allows for non-invasive monitoring of molecular processes in living cells, providing insights on the mechanisms underlying pathology and therapy. A lysine-rich protein (LRP) chemical exchange saturation transfer (CEST) MRI reporter gene has previously been developed and used to image tumor cells, cardiac viral gene transfer, and oncolytic virotherapy. However, the highly repetitive nature of the LRP reporter gene sequence leads to DNA recombination events and the expression of a range of truncated LRP protein fragments, thereby greatly limiting the CEST sensitivity. Here we report the use of a redesigned LRP reporter (rdLRP), aimed to provide excellent stability and CEST sensitivity. The rdLRP contains no DNA repeats or GC rich regions and 30% less positively charged amino-acids. RT-PCR of cell lysates transfected with rdLRP demonstrated a stable reporter gene with a single distinct band corresponding to full-length DNA. A distinct increase in CEST-MRI contrast was obtained in cell lysates of rdLRP transfected cells and in in vivo LRP expressing mouse brain tumors ([Formula: see text], n = 10). Reporter gene ; Transfection ; Molecular biology ; Gene ; DNA ; Gene expression ; Chemistry ; Cell culture ; Genetic enhancement ; Biology ; Nuclear magnetic resonance ; Biochemistry ; Genetics ; Physics Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; Electron Spin Resonance Studies
Authors: Qidong Xu | Meng Ni
Source: International Journal of Energy Research (article, 2020-10-06)
Field: Materials Science — Materials Chemistry

Modelling of high temperature direct methanol solid oxide fuel cells Methanol is a promising fuel for solid oxide fuel cells (SOFCs). A 2D numerical model is developed to study a tubular direct methanol SOFC. The model fully considers the methanol decomposition reaction and water gas shift reaction in the anode, the electrochemical oxidations of H2 and CO, fluid flow and mass transfer in the cell. The model is validated by the direct methanol SOFC experiment. At a temperature of 1073 K, a peak power density of 1.2 W cm−2 is achieved, which is much higher than room temperature direct methanol fuel cells (typically less than 0.1 W cm−2). Subsequent parametric simulations are conducted to understand the effects of operating and structural parameters on the SOFC performance, such as temperature, potential, anode thickness and cell length. Increasing the temperature enhances chemical/electrochemical reaction rates and ion conduction, leading to improved cell performance. Increasing the anode thickness improves methanol conversion and increases the average current density to some extent. For comparison, a longer cell can also improve methanol conversion but decreases the average cell current density. The results form a basis for subsequent performance enhancement of direct methanol SOFC by optimization of the cell structure and operating parameters. Anode ; Methanol ; Direct methanol fuel cell ; Methanol fuel ; Solid oxide fuel cell ; Power density ; Electrochemistry ; Materials science ; Chemical engineering ; Oxide ; Current density ; Analytical Chemistry (journal) ; Chemistry ; Operating temperature ; Methanol reformer ; Electrode ; Thermodynamics ; Catalysis ; Chromatography ; Hydrogen production ; Physical chemistry ; Organic chemistry ; Power (physics) ; Steam reforming ; Metallurgy Advancements in Solid Oxide Fuel Cells ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Serge Al Bacha | I. Aubert | Olivier Devos | M. Zakhour | M. Nakhl | Jean‐Louis Bobet
Source: International Journal of Hydrogen Energy (article, 2020-05-01)
Field: Materials Science — Biomaterials

Corrosion of pure and milled Mg17Al12 in “model” seawater solution Materials science ; Corrosion ; Tafel equation ; Dielectric spectroscopy ; Magnesium ; Aqueous solution ; Electrochemistry ; Ball mill ; Chloride ; Metallurgy ; Analytical Chemistry (journal) ; Chemistry ; Physical chemistry ; Electrode Magnesium Alloys: Properties and Applications ; Hydrogen Storage and Materials ; Aluminum Alloys Composites Properties
Authors: Quoc Hue Pho | Dušan Lošić | Kostya Ostrikov | Nam Nghiep Tran | Volker Hessel
Source: Reaction Chemistry & Engineering (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Perspectives on plasma-assisted synthesis of N-doped nanoparticles as nanopesticides for pest control in crops Green plasma-based technology production of N-doped NPs for a new agri-tech revolution in pest control. PEST analysis ; Pest control ; Plasma ; Agronomy ; Agroforestry ; Environmental science ; Biology ; Horticulture ; Physics Quantum Dots Synthesis And Properties ; Nanoparticles: synthesis and applications
Authors: Akbar Ali | Muhammad Khalid | Saba Abid | Muhammad Nawaz Tahir | Javed Iqbal | Muhammad Ashfaq | Fariha Kanwal | Changrui Lu | Muhammad Fayyaz ur Rehman
Source: Crystals (article, 2020-09-02)
Field: Chemistry — Organic Chemistry

Green Synthesis, SC-XRD, Non-Covalent Interactive Potential and Electronic Communication via DFT Exploration of Pyridine-Based Hydrazone Ultrasound-based synthesis at room temperature produces valuable compounds greener and safer than most other methods. This study presents the sonochemical fabrication and characterization of a pyridine-based halogenated hydrazone, (E)-2-((6-chloropyridin-2-yl)oxy)-N′-(2-hydroxybenzylidene) acetohydrazide (HBPAH). The NMR spectroscopic technique was used to determine the structure, while SC-XRD confirmed its crystalline nature. Our structural studies revealed that strong, inter-molecular attractive forces stabilize this crystalline organic compound. Moreover, the compound was optimized at the B3LYP/6-311G(d,p) level using the Crystallographic Information File (CIF). Natural bonding orbital (NBO) and natural population analysis (NPA) were performed at the same level using optimized geometry. Time-dependent density functional theory (DFT) was performed at the B3LYP/6-311G (d,p) method to calculate the frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP). The global reactivity descriptors were determined using HOMO and LUMO energy gaps. Theoretical calculations based on the Quantum Theory of Atoms in Molecules (QT-AIM) and Hirshfeld analyses identified the non-covalent and covalent interactions of the HBPAH compound. Consequently, QT-AIM and Hirshfeld analyses agree with experimental results. Natural bond orbital ; Density functional theory ; Covalent bond ; HOMO/LUMO ; Molecular orbital ; Pyridine ; Hydrazone ; Computational chemistry ; Atomic orbital ; Molecule ; Atoms in molecules ; Chemistry ; Materials science ; Crystallography ; Stereochemistry ; Organic chemistry Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Inorganic and Organometallic Chemistry
Authors: Dongbin Zhu | Zhuxian Wang | Dongming Zhu
Source: Journal of Electronic Materials (article, 2020-01-06)
Field: Materials Science — Materials Chemistry

Highly Conductive Graphene Electronics by Inkjet Printing Graphene ; Nanotechnology ; Electronics ; Electrical conductor ; Materials science ; Inkjet printing ; Solid-state physics ; Printed electronics ; Engineering physics ; Engineering ; Inkwell ; Physics ; Composite material ; Electrical engineering ; Condensed matter physics Graphene research and applications ; Advanced Sensor and Energy Harvesting Materials ; Advanced Memory and Neural Computing
Authors: Long Yang | Pavol Juhás | Maxwell W. Terban | Matthew G. Tucker | Simon J. L. Billinge
Source: Acta Crystallographica Section A Foundations and Advances (article, 2020-04-28)
Field: Materials Science — Materials Chemistry

Structure-mining: screening structure models by automated fitting to the atomic pair distribution function over large numbers of models A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databases, all the structures meeting the experimenter's search criteria and performs structure refinements on them without human intervention. It supports both X-ray and neutron PDFs. Tests on various material systems show the effectiveness and robustness of the algorithm in finding the correct atomic crystal structure. It works on crystalline and nanocrystalline materials including complex oxide nanoparticles and nanowires, low-symmetry and locally distorted structures, and complicated doped and magnetic materials. This approach could greatly reduce the traditional structure searching work and enable the possibility of high-throughput real-time auto-analysis PDF experiments in the future. Robustness (evolution) ; Pair distribution function ; Nanocrystalline material ; Function (biology) ; Distribution function ; Experimental data ; Software ; Crystal structure X-ray Diffraction in Crystallography ; Machine Learning in Materials Science ; Zeolite Catalysis and Synthesis
Authors: Marilena Hadjidemetriou | Lana Papafilippou | Richard D. Unwin | Jane Rogan | Andrew R. Clamp | Kostas Kostarelos
Source: Nano Today (article, 2020-06-14)
Field: Chemistry — Spectroscopy

Nano-scavengers for blood biomarker discovery in ovarian carcinoma Biomarker discovery ; Proteomics ; Biomarker ; Computational biology ; Nanotechnology ; Chemistry ; Bioinformatics ; Biology ; Materials science ; Biochemistry Advanced Proteomics Techniques and Applications ; Advanced Biosensing Techniques and Applications ; Nanoparticle-Based Drug Delivery
Authors: Joakim Engström | Calvin J. Brett | Volker Körstgens | Peter Müller‐Buschbaum | Wiebke Ohm | Eva Malmström | Stephan V. Roth
Source: Advanced Functional Materials (article, 2020-03-01)
Field: Materials Science — Materials Chemistry

Core–Shell Nanoparticle Interface and Wetting Properties Abstract Latex colloids are among the most promising materials for broad thin film applications due to their facile surface functionalization. Yet, the effect of these colloids on chemical film and wetting properties cannot be easily evaluated. At the nanoscale, core–shell particles can deform and coalesce during thermal annealing, yielding fine‐tuned physical properties. Two different core–shell systems (soft and rigid) with identical shells but with chemically different core polymers and core sizes are investigated. The core–shell nanoparticles (NPs) are probed during thermal annealing in order to investigate their behavior as a function of nanostructure size and rigidity. X‐ray scattering allows to follow the re‐arrangement of the NPs and the structural evolution in situ during annealing. Evaluation by real‐space imaging techniques reveals a disappearance of the structural integrity and a loss of NP boundaries. The possibility to fine‐tune the wettability by tuning the core–shell NPs morphology in thin films provides a facile template methodology for repellent surfaces. Materials science ; Wetting ; Nanoparticle ; Annealing (glass) ; Nanostructure ; Nanotechnology ; Polymer ; Colloid ; Surface modification ; Chemical engineering ; Composite material Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems ; Material Dynamics and Properties
Authors: Uthman Alli | S. Hettiarachchi | Suela Kellici
Source: Chemistry - A European Journal (review, 2020-03-12)
Field: Materials Science — Materials Chemistry

Chemical Functionalisation of 2D Materials by Batch and Continuous Hydrothermal Flow Synthesis 2D materials are single or few layered materials consisting of one or several elements with a thickness of a few nanometres. Their unique, tuneable physical and chemical properties including ease of chemical functionalisation makes this class of materials useful in a variety of technological applications. The feasibility of 2D materials strongly depends on better synthetic approaches to improve properties, increase performance, durability and reduce costs. As such, in the synthesis of nanomaterials, hydrothermal processes are widely adopted through a precursor-product synthesis route. This method includes batch or continuous flow systems, both employing water at elevated temperatures (above boiling point) and pressures to fine-tune the physical, chemical, optical and electronic properties of the nanomaterial. Both techniques yield particles with different morphology, size and surface area due to different mechanisms of particle formation. In this Minireview, we present batch and continuous hydrothermal flow synthesis of a selection of 2D derivatives (graphene, MXene and molybdenum disulfide), their chemical functionalisation as an advantageous approach in exploring properties of these materials as well as the benefits and challenges of employing these processes, and an outlook for further research. Hydrothermal circulation ; Hydrothermal synthesis ; Continuous flow ; Chemical engineering ; Materials science ; Nanotechnology ; Process engineering ; Biochemical engineering ; Engineering MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Graphene research and applications
Authors: Lucia Ferrazzano | Giulia Martelli | Tommaso Fantoni | A. Daka | Dario Corbisiero | Angelo Viola | Antônio Ricci | Walter Cabri | Alessandra Tolomelli
Source: Organic Letters (article, 2020-04-28)
Field: Chemistry — Organic Chemistry

Fast Heck–Cassar–Sonogashira (HCS) Reactions in Green Solvents The replacement of toxic solvents with greener alternatives in Heck-Cassar-Sonogashira (HCS) cross-couplings was investigated. The fine-tuning of the HCS protocol allowed to achieve complete conversions and high speed under mild conditions. <i>N</i>-Hydroxyethylpyrrolidone (HEP) gave the best results. Moreover, the methodology was successfully applied to the synthesis of an intermediate of the anticancer drug Erlotinib, demonstrating the versatility of the new green protocol. Sonogashira coupling ; Chemistry ; Combinatorial chemistry ; Heck reaction ; Organic chemistry ; Palladium ; Catalysis Catalytic Cross-Coupling Reactions ; Chemical Synthesis and Reactions ; Chemical Synthesis and Analysis