jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ioannis Tsamardinos | George S. Fanourgakis | Elissavet Greasidou | Emmanuel Klontzas | Konstantinos Gkagkas | George E. Froudakis
Source: Microporous and Mesoporous Materials (article, 2020-03-12)
Field: Chemistry — Inorganic Chemistry

An Automated Machine Learning architecture for the accelerated prediction of Metal-Organic Frameworks performance in energy and environmental applications Computer science ; Pipeline (software) ; Machine learning ; Range (aeronautics) ; Artificial intelligence ; Artificial neural network ; Monte Carlo method ; Characterization (materials science) ; Nanotechnology ; Engineering ; Materials science Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; X-ray Diffraction in Crystallography
Authors: Ting Yang | Ziling Wu | Hongshun Chen | Yunhui Zhu | Ling Li
Source: Acta Biomaterialia (article, 2020-02-25)
Field: Materials Science — Biomaterials

Quantitative 3D structural analysis of the cellular microstructure of sea urchin spines (I): Methodology Sea urchin ; Materials science ; Microstructure ; Nanotechnology ; Composite material ; Cell biology ; Biology Calcium Carbonate Crystallization and Inhibition ; Cellular Mechanics and Interactions ; Bone Tissue Engineering Materials
Authors: José M. Lassaletta
Source: Nature Communications (article, 2020-07-29)
Field: Materials Science — Materials Chemistry

Spotting trends in organocatalysis for the next decade After two decades of steady growing, symbiotic merger of organocatalysis with emerging electrochemical and photochemical tools are envisioned as hot topics in the coming decade. Here, these trends are discussed in parallel to the implementation of artificial intelligence-based technologies, which anticipate a paradigm shift in catalyst design. Organocatalysis ; Spotting ; Computer science ; Data science ; Nanotechnology ; Catalysis ; Artificial intelligence ; Chemistry ; Materials science ; Enantioselective synthesis Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Asymmetric Hydrogenation and Catalysis
Authors: Ceyda Öksel Karakuş | Eyüp Bilgi | David A. Winkler
Source: Nanotoxicology (review, 2020-12-18)
Field: Materials Science — Materials Chemistry

Biomedical nanomaterials: applications, toxicological concerns, and regulatory needs Advances in cutting-edge technologies such as nano- and biotechnology have created an opportunity for re-engineering existing materials and generating new nano-scale products that can function beyond the limits of conventional ones. While the step change in the properties and functionalities of these new materials opens up new possibilities for a broad range of applications, it also calls for structural modifications to existing safety assessment processes that are primarily focused on bulk material properties. Decades after the need to modify existing risk management practices to include nano-specific behaviors and exposure pathways was recognized, relevant policies for evaluating, and controlling health risks of nano-enabled materials is still lacking. This review provides an overview of current progress in the field of nanobiotechnology rather than intentions and aspirations, summarizes long-recognized but still unresolved issues surrounding materials safety at the nanoscale, and discusses key barriers preventing generation and integration of reliable data in bio/nano-safety domain. Particular attention is given to nanostructured materials that are commonly used in biomedical applications. Risk analysis (engineering) ; Nanotechnology ; Nanobiotechnology ; Computer science ; Systems engineering ; Biochemical engineering ; Materials science ; Engineering ; Business Nanoparticles: synthesis and applications ; Nanotechnology research and applications ; Graphene and Nanomaterials Applications
Authors: Daniel P. Ura | Joan Rosell-Llompart | Angelika Zaszczyńska | Gleb Vasilyev | Arkadiusz Gradys | Piotr K. Szewczyk | Joanna Knapczyk‐Korczak | Ron Avrahami | Alena Opálková Šišková | Arkadii Arinstein | Paweł Sajkiewicz | Eyal Zussman | Urszula Stachewicz
Source: Materials (article, 2020-09-19)
Field: Materials Science — Biomaterials

The Role of Electrical Polarity in Electrospinning and on the Mechanical and Structural Properties of As-Spun Fibers Electric field strength and polarity in electrospinning processes and their effect on process dynamics and the physical properties of as-spun fibers is studied. Using a solution of the neutral polymer such as poly(methyl methacrylate) (PMMA) we explored the electrospun jet motion issued from a Taylor cone. We focused on the straight jet section up to the incipient stage of the bending instability and on the radius of the disk of the fibers deposited on the collecting electrode. A new correlation formula using dimensionless parameters was found, characterizing the effect of the electric field on the length of the straight jet, L˜E~E˜0.55. This correlation was found to be valid when the spinneret was either negatively or positively charged and the electrode grounded. The fiber deposition radius was found to be independent of the electric field strength and polarity. When the spinneret was negatively charged, L˜E was longer, the as-spun fibers were wider. The positively charged setup resulted in fibers with enhanced mechanical properties and higher crystallinity. This work demonstrates that often-overlooked electrical polarity and field strength parameters influence the dynamics of fiber electrospinning, which is crucial for designing polymer fiber properties and optimizing their collection. Electrospinning ; Materials science ; Electric field ; Composite material ; Fiber ; Polarity (international relations) ; Jet (fluid) ; Polymer ; Dimensionless quantity ; Electrode ; Spinning ; Mechanics ; Chemistry ; Physics Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Electrohydrodynamics and Fluid Dynamics
Authors: Rui Wang | Yu-Gang Ma | R. Wada | Lie-Wen Chen | Wan-Bing He | Huan-Ling Liu | Kai-Jia Sun
Source: Physical Review Research (article, 2020-11-09)
Field: Materials Science — Materials Chemistry

Nuclear liquid-gas phase transition with machine learning The authors employ machine learning techniques to identify nuclear liquid-gas phase transition in heavy-ion experiment and determine its limiting temperature, directly from the experimental final state charged particles' multiplicity distribution. Phase transition ; Limiting ; State (computer science) ; Phase (matter) ; Transition (genetics) Machine Learning in Materials Science ; Nuclear physics research studies ; High-Energy Particle Collisions Research
Authors: Kevin Mendez | David Broadhurst | Stacey N. Reinke
Source: Metabolomics (article, 2020-01-21)
Field: Chemistry — Analytical Chemistry

Migrating from partial least squares discriminant analysis to artificial neural networks: a comparison of functionally equivalent visualisation and feature contribution tools using jupyter notebooks We have shown that it is possible to migrate the standardised PLS-DA workflow to simple non-linear ANNs. This result opens the door for more widespread use and to the investigation of transparent interpretation of more complex ANN architectures. Linear discriminant analysis ; Partial least squares regression ; Artificial neural network ; Feature (linguistics) ; Artificial intelligence ; Visualization ; Pattern recognition (psychology) ; Computer science ; Machine learning Spectroscopy and Chemometric Analyses ; Metabolomics and Mass Spectrometry Studies ; Remote Sensing in Agriculture
Authors: François P. Landes | Giulio Biroli | Olivier Dauchot | Andrea J. Liu | David R. Reichman
Source: Physical review. E (article, 2020-01-13)
Field: Materials Science — Materials Chemistry

Attractive versus truncated repulsive supercooled liquids: The dynamics is encoded in the pair correlation function We compare glassy dynamics in two liquids that differ in the form of their interaction potentials. Both systems have the same repulsive interactions but one has also an attractive part in the potential. These two systems exhibit very different dynamics despite having nearly identical pair correlation functions. We demonstrate that a properly weighted integral of the pair correlation function, which amplifies the subtle differences between the two systems, correctly captures their dynamical differences. The weights are obtained from a standard machine learning algorithm. Supercooling ; Statistical physics ; Correlation function (quantum field theory) ; Function (biology) ; Dynamics (music) ; Radial distribution function ; Correlation ; Pair potential ; Physics ; Molecular dynamics ; Mathematics ; Thermodynamics ; Quantum mechanics Material Dynamics and Properties ; Theoretical and Computational Physics ; Phase Equilibria and Thermodynamics
Authors: K.L. Tan | K.Y. Foo
Source: Journal of environmental chemical engineering (article, 2020-12-13)
Field: Chemistry — Inorganic Chemistry

Preparation of MIL-100 via a novel water-based heatless synthesis technique for the effective remediation of phenoxyacetic acid-based pesticide Freundlich equation ; Adsorption ; Chemistry ; Thermogravimetric analysis ; Langmuir ; Aqueous solution ; Desorption ; Chemical engineering ; Inorganic chemistry ; Nuclear chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Environmental remediation with nanomaterials
Authors: Mouhieddinne Guergueb | Soumaya Nasri | Jihed Brahmi | Frédérique Loiseau | Florian Molton | Thierry Roisnel | Vincent Guérineau | Ilona Turowska‐Tyrk | Kaïss Aouadi | Habib Nasri
Source: RSC Advances (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Effect of the coordination of π-acceptor 4-cyanopyridine ligand on the structural and electronic properties of<i>meso</i>-tetra(<i>para</i>-methoxy) and<i>meso</i>-tetra(<i>para</i>-chlorophenyl) porphyrin cobalt(<scp>ii</scp>) coordination compounds. Application in the catalytic degradation of methylene blue dye To examine the influence of both the important π-acceptor character of the 4-cyanopyridine ligand and the nature of the <i>para</i>-substituted phenyls of <i>meso</i>-porphyrins on the electronic, electrochemical and structural properties of cobaltous metalloporphyrins, we prepared and fully characterized two coordination compounds: the (4-cyanopyridine)[<i>meso</i>-tetra(<i>para</i>-methoxyphenyl)porphyrinato]cobalt(ii) and the (4-cyanopyridine)[<i>meso</i>-tetra(<i>para</i>-chlorophenyl)porphyrinato]cobalt(ii) with the [Co<sup>II</sup>(TMPP)(4-CNpy)] and [Co<sup>II</sup>(TClPP)(4-CNpy)] formulas (complexes 1-2). The solution structures of compounds 1-2 were confirmed by <sup>1</sup>H NMR spectroscopy and mass spectrometry methods. They were further characterized by cyclic voltammetry and photoluminescence studies. The X-ray molecular structure data show that the Co-TClPP-4-NCpy derivative (2) exhibits high ruffling deformation compared to that of the Co-TMPP-4-CNpy species (1). Notably, the crystal packing of complex 1 shows the formation of Co⋯Co supramolecular dimers with a distance of 5.663 Å. As an application of our two cobaltous compounds, an investigation involving complexes 1-2 in the degradation of the methylene blue dye in the presence and absence of H<sub>2</sub>O<sub>2</sub> in aqueous solutions was carried out. These promising results show that 1-2 can be used as catalysts in the degradation processes of dyes. Tetra ; Chemistry ; Ligand (biochemistry) ; Cyclic voltammetry ; Acceptor ; Catalysis ; Stereochemistry ; Crystallography ; Medicinal chemistry ; Electrochemistry ; Physical chemistry ; Organic chemistry ; Physics Porphyrin and Phthalocyanine Chemistry ; Metal complexes synthesis and properties ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Pezhman Shiri | Jasem Aboonajmi
Source: Beilstein Journal of Organic Chemistry (review, 2020-04-01)
Field: Chemistry — Organic Chemistry

A systematic review on silica-, carbon-, and magnetic materials-supported copper species as efficient heterogeneous nanocatalysts in “click” reactions In recent years, many inorganic silica/carbon-based and magnetic materials have been selected to arrest copper ions through a widespread range of anchoring and embedding methodologies. These inorganic supported nanocatalysts have been found to be efficient, environmentally friendly, recyclable, and durable. In addition, one of the vital issues for expanding new, stable, and reusable catalysts is the discovery of unique catalysts. The basis and foundation of this review article is to consider the recently published developments (2014-2019) in the synthesis and catalytic applications of copper supported by silica nanocomposites, carbon nanocomposites, and magnetic nanocomposites for expanding the "click" chemistry. Nanomaterial-based catalyst ; Nanocomposite ; Copper ; Chemistry ; Catalysis ; Click chemistry ; Carbon fibers ; Nanotechnology ; Chemical engineering ; Organic chemistry ; Materials science ; Composite material Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds ; Multicomponent Synthesis of Heterocycles
Authors: Alice E. A. Allen | Gábor Cśanyi | Geneviève Dusson | Christoph Ortner
Source: arXiv (Cornell University) (article, 2020-10-23)
Field: Materials Science — Materials Chemistry

Atomic Permutationally Invariant Polynomials for Fitting Molecular Force\n Fields We introduce and explore an approach for constructing force fields for small\nmolecules, which combines intuitive low body order empirical force field terms\nwith the concepts of data driven statistical fits of recent machine learned\npotentials. We bring these two key ideas together to bridge the gap between\nestablished empirical force fields that have a high degree of transferability\non the one hand, and the machine learned potentials that are systematically\nimprovable and can converge to very high accuracy, on the other. Our framework\nextends the atomic Permutationally Invariant Polynomials (aPIP) developed for\nelemental materials in [Mach. Learn.: Sci. Technol. 2019 1 015004] to molecular\nsystems. The body order decomposition allows us to keep the dimensionality of\neach term low, while the use of an iterative fitting scheme as well as\nregularisation procedures improve the extrapolation outside the training set.\nWe investigate aPIP force fields with up to generalised 4-body terms, and\nexamine the performance on a set of small organic molecules. We achieve a high\nlevel of accuracy when fitting individual molecules, comparable to those of the\nmany-body machine learned force fields. Fitted to a combined training set of\nshort linear alkanes, the accuracy of the aPIP force field still significantly\nexceeds what can be expected from classical empirical force fields, while\nretaining reasonable transferability to both configurations far from the\ntraining set and to new molecules.\n Force field (fiction) ; Curse of dimensionality ; Computer science ; Invariant (physics) ; Extrapolation ; Set (abstract data type) ; Body force ; Field (mathematics) ; Algorithm ; Statistical physics ; Theoretical computer science ; Artificial intelligence ; Mathematics ; Classical mechanics ; Physics ; Mathematical analysis ; Quantum mechanics ; Pure mathematics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Conchi O. Ania | Phillip A. Armstrong | Teresa J. Bandosz | François Béguin | Ana P. Carvalho | Alain Celzard | Elżbieta Frąckowiak | Miguel Á. Gilarranz | Krisztina László | Juan Matos | M. Fernando R. Pereira
Source: Carbon (article, 2020-03-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Engaging nanoporous carbons in “beyond adsorption” applications: Characterization, challenges and performance This paper addresses the challenges of explaining the behavior of porous carbons in cutting-edge applications related to energy storage, catalysis, photocatalysis, and advanced separation based on reactive adsorption. It is a summary of the outcomes of the extensive discussion which took place during the workshop “Beyond Adsorption-II: new perspectives and challenges for nanoporous carbons,” organized as a satellite event to the International Carbon Conference on July 20th , 2019 in New York. It is not our intention to provide a tutorial on the applications, characterization or performance testing of porous carbons; we would rather like to focus on the controversy of the results and phenomena, on the explanation of findings, and on raising concerns to the growing carbon-researching scientific community about the importance of understanding the features of nanoporous carbons by choosing an appropriate characterization technique that will bring meaningful information. We want to emphasize that nanoporous carbons have unique features ensuring them making a marked advance in science and technology. Even though recent studies have shown their potential in various emerging applications, the origin of such performance is not yet well understood. Thus, scientists are encouraged to focus on a precise characterization of porous carbons using a set of complementary techniques for triggering future technological developments. Nanoporous ; Characterization (materials science) ; Adsorption ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Engineering Supercapacitor Materials and Fabrication ; Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions
Authors: Marios Zacharias | Matthias Scheffler | Christian Carbogno
Source: Physical review. B./Physical review. B (article, 2020-07-20)
Field: Materials Science — Materials Chemistry

Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear dynamics are accounted for to all orders via ab initio molecular dynamics simulations. This nonperturbative, self-consistent approach evaluates the response of the wave functions along the computed anharmonic trajectory; thus, it fully considers the coupling between nuclear and electronic degrees of freedom. We validate and demonstrate the merits of the concept by calculating temperature-dependent, momentum-resolved spectral functions for silicon and the cubic perovskite ${\mathrm{SrTiO}}_{3}$, a strongly anharmonic material featuring soft modes. In the latter case, our approach reveals that anharmonicity and higher-order vibronic couplings contribute substantially to the electronic structure at finite temperatures, noticeably affecting band gaps and effective masses and hence macroscopic properties such as transport coefficients. Anharmonicity ; Physics ; Ab initio ; Coupling (piping) ; Rotation formalisms in three dimensions ; Electronic structure ; Degrees of freedom (physics and chemistry) ; Momentum (technical analysis) ; Phonon ; Ab initio quantum chemistry methods ; Quantum mechanics ; Condensed matter physics ; Materials science ; Molecule Electronic and Structural Properties of Oxides ; Ferroelectric and Piezoelectric Materials ; Thermal Expansion and Ionic Conductivity
Authors: Georgios Varvoutis | Maria Lykaki | Eleni Papista | Sónia A. C. Carabineiro | A.C. Psarras | George E. Marnellos | Michalis Konsolakis
Source: Journal of CO2 Utilization (article, 2020-12-26)
Field: Materials Science — Materials Chemistry

Effect of alkali (Cs) doping on the surface chemistry and CO2 hydrogenation performance of CuO/CeO2 catalysts Catalysis ; Inorganic chemistry ; X-ray photoelectron spectroscopy ; Physisorption ; Fourier transform infrared spectroscopy ; Alkali metal ; Chemistry ; Selectivity ; Adsorption ; Thermal desorption spectroscopy ; Copper ; Desorption ; Materials science ; Chemical engineering ; Physical chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Shiyan Chen | Longzhu Liu | Xiang Gao | Yuhui Hua | Lixia Peng | Ying Zhang | Liulin Yang | Yuan‐Zhi Tan | Feng He | Haiping Xia
Source: Nature Communications (article, 2020-09-16)
Field: Chemistry — Organic Chemistry

Addition of alkynes and osmium carbynes towards functionalized dπ–pπ conjugated systems The metal-carbon triple bonds and carbon-carbon triple bonds are both highly unsaturated bonds. As a result, their reactions tend to afford cycloaddition intermediates or products. Herein, we report a reaction of M≡C and C≡C bonds that affords acyclic addition products. These newly discovered reactions are highly efficient, regio- and stereospecific, with good functional group tolerance, and are robust under air at room temperature. The isotope labeling NMR experiments and theoretical calculations reveal the reaction mechanism. Employing these reactions, functionalized d<sub>π</sub>-p<sub>π</sub> conjugated systems can be easily constructed and modified. The resulting d<sub>π</sub>-p<sub>π</sub> conjugated systems were found to be good electron transport layer materials in organic solar cells, with power conversion efficiency up to 16.28% based on the PM6: Y6 non-fullerene system. This work provides a facile, efficient methodology for the preparation of d<sub>π</sub>-p<sub>π</sub> conjugated systems for use in functional materials. Conjugated system ; Osmium ; Cycloaddition ; Triple bond ; Chemistry ; Carbon fibers ; Fullerene ; Double bond ; Combinatorial chemistry ; Materials science ; Organic chemistry ; Polymer ; Ruthenium ; Catalysis Fullerene Chemistry and Applications ; Molecular Junctions and Nanostructures ; Organic Electronics and Photovoltaics
Authors: Cristóbal Quintana | Marie P. Cifuentes | Mark G. Humphrey
Source: Chemical Society Reviews (review, 2020-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Transition metal complex/gold nanoparticle hybrid materials Gold nanoparticles (AuNPs) are of considerable interest for diverse applications in areas such as medicine, catalysis, and sensing. AuNPs are generally surface-stabilized by organic matrices and coatings, and while the resultant organic compound (OC)/AuNP hybrids have been explored extensively, they are not suitable for certain applications (e.g. those necessitating reversible redox behaviour and/or long excited-state lifetimes), and they often suffer from low photo- and/or thermal stability. Transition metal complex (TMC)/AuNP hybrids have recently come to the fore as they circumvent some of the aforementioned shortcomings with OC/AuNP hybrids. This review summarizes progress thus far in the nascent field of TMC/AuNP hybrids. The structure and composition of extant TMC/AuNP hybrids are briefly reviewed and the range of TMCs employed in the shell of the hybrids are summarized, the one-phase, two-phase, and post-nanoparticle-synthesis synthetic methods to TMC/AuNP hybrids are discussed and contrasted, highlighting the advantages of variants of the last-mentioned procedure, and the utility of the various characterization techniques is discussed, emphasizing the need to employ multiple techniques in concert. Applications of TMC/AuNP hybrids in luminescence, electrochemical, and electro-optical sensing are described and critiqued, and their uses and potential in imaging, photo-dynamic therapy, nonlinear optics, and catalysis are assessed. Colloidal gold ; Nanoparticle ; Transition metal ; Nanotechnology ; Materials science ; Catalysis ; Metal ; Nonlinear optics ; Nonlinear optical ; Nonlinear system ; Chemistry ; Metallurgy ; Physics ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis