jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gjerding, Morten Niklas | Taghizadeh, Alireza | Rasmussen, Asbjørn | Ali, Sajid | Bertoldo, Fabian | Deilmann, Thorsten | Knøsgaard, Nikolaj Rørbæk | Kruse, Mads | Larsen, Ask Hjorth | Manti, Simone | Pedersen, Thomas Garm | Petralanda, Urko | Skovhus, Thorbjørn | Svendsen, Mark Kamper | Mortensen, Jens Jørgen | Olsen, Thomas | Thygesen, Kristian Sommer
Source: VBN Forskningsportal (Aalborg Universitet) (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Recent progress of the computational 2D materials database (C2DB) The Computational 2D Materials Database (C2DB) is a highly curated open database organising a wealth of computed properties for more than 4000 atomically thin two-dimensional (2D) materials. Here we report on new materials and properties that were added to the database since its first release in 2018. The set of new materials comprise several hundred monolayers exfoliated from experimentally known layered bulk materials, (homo)bilayers in various stacking configurations, native point defects in semiconducting monolayers, and chalcogen/halogen Janus monolayers. The new properties include exfoliation energies, Bader charges, spontaneous polarisations, Born charges, infrared polarisabilities, piezoelectric tensors, band topology invariants, exchange couplings, Raman spectra and second harmonic generation spectra. We also describe refinements of the employed material classification schemes, upgrades of the computational methodologies used for property evaluations, as well as significant enhancements of the data documentation and provenance. Finally, we explore the performance of Gaussian process-based regression for efficient prediction of mechanical and electronic materials properties. The combination of open access, detailed documentation, and extremely rich materials property data sets make the C2DB a unique resource that will advance the science of atomically thin materials. Database ; Computer science Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Inorganic Chemistry and Materials
Authors: Khalid Al-Khori | Sami G. Al‐Ghamdi | Samir Boulfrad | Muammer Koç‬
Source: Energies (article, 2021-08-01)
Field: Materials Science — Materials Chemistry

Life Cycle Assessment for Integration of Solid Oxide Fuel Cells into Gas Processing Operations The oil and gas industry generates a significant amount of harmful greenhouse gases that cause irreversible environmental impact; this fact is exacerbated by the world’s utter dependence on fossil fuels as a primary energy source and low-efficiency oil and gas operation plants. Integration of solid oxide fuel cells (SOFCs) into natural gas plants can enhance their operational efficiencies and reduce emissions. However, a systematic analysis of the life cycle impacts of SOFC integration in natural gas operations is necessary to quantitatively and comparatively understand the potential benefits. This study presents a systematic cradle-to-grave life cycle assessment (LCA) based on the ISO 14040 and 14044 standards using a planar anode-supported SOFC with a lifespan of ten years and a functional unit of one MW electricity output. The analysis primarily focused on global warming, acidification, eutrophication, and ozone potentials in addition to human health particulate matter and human toxicity potentials. The total global warming potential (GWP) of a 1 MW SOFC for 10 years in Qatar conditions is found to be 2,415,755 kg CO2 eq., and the greenhouse gas (GHG) impact is found to be higher during the operation phase than the manufacturing phase, rating 71% and 29%, respectively. Life-cycle assessment ; Greenhouse gas ; Environmental science ; Fugitive emissions ; Fossil fuel ; Natural gas ; Waste management ; Global warming ; Electricity ; Environmental engineering ; Engineering ; Climate change ; Production (economics) ; Ecology Advancements in Solid Oxide Fuel Cells ; Environmental Impact and Sustainability ; Fuel Cells and Related Materials
Authors: Pengfei Luo | Shi‐Li Xiang | Chong Li | Ming‐Qiang Zhu
Source: Journal of Polymer Science (article, 2021-09-09)
Field: Materials Science — Materials Chemistry

Photomechanical polymer hydrogels based on molecular photoswitches Abstract As intelligent materials responsive to light, photomechanical hydrogels not only possess high‐water content, excellent softness and biocompatibility, but also can accomplish various mechanical motions upon spatiotemporal stimulation of external light, which exhibit great potential in biomedical and underwater bionic fields. Molecular photoswitches have been used broadly in preparation of photomechanical hydrogels owing to their high photosensitivity and reversible molecular structure transformations induced by light. Herein, the current progress of photomechanical hydrogels based on typical molecular photoswitches such as spiropyran, azobenzene, and hexaarylbiimidazole (HABI) are introduced. Especially, as a promising building unit for photomechanical hydrogels, HABI has been highlighted due to the unique molecular structures and reversible photoswitching capability. HABI‐derived polymer hydrogels demonstrate flexible mechanical behaviors upon localized light irradiation. The characteristics and challenges of photomechanical hydrogels based on molecular photoswitches are also prospected. Self-healing hydrogels ; Spiropyran ; Azobenzene ; Materials science ; Nanotechnology ; Photochromism ; Polymer ; Biocompatibility ; Chemistry ; Polymer chemistry ; Composite material Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Supramolecular Self-Assembly in Materials
Authors: Seung‐Woo Kim | Sunbum Kwon | Young‐Kwan Kim
Source: Nanomaterials (review, 2021-01-22)
Field: Chemistry — Spectroscopy

Graphene Oxide Derivatives and Their Nanohybrid Structures for Laser Desorption/Ionization Time-of-Flight Mass Spectrometry Analysis of Small Molecules Matrix-assisted laser desorption/ionization (MALDI) has been considered as one of the most powerful analytical tools for mass spectrometry (MS) analysis of large molecular weight compounds such as proteins, nucleic acids, and synthetic polymers thanks to its high sensitivity, high resolution, and compatibility with high-throughput analysis. Despite these advantages, MALDI cannot be applied to MS analysis of small molecular weight compounds (<500 Da) because of the matrix interference in low mass region. Therefore, numerous efforts have been devoted to solving this issue by using metal, semiconductor, and carbon nanomaterials for MALDI time-of-flight MS (MALDI-TOF-MS) analysis instead of organic matrices. Among those nanomaterials, graphene oxide (GO) is of particular interest considering its unique and highly tunable chemical structures composed of the segregated sp<sup>2</sup> carbon domains surrounded by sp<sup>3</sup> carbon matrix. Chemical modification of GO can precisely tune its physicochemical properties, and it can be readily incorporated with other functional nanomaterials. In this review, the advances of GO derivatives and their nanohybrid structures as alternatives to organic matrices are summarized to demonstrate their potential and practical aspect for MALDI-TOF-MS analysis of small molecules. Mass spectrometry ; Graphene ; Oxide ; Desorption ; Molecule ; Time-of-flight mass spectrometry ; Ionization ; Time of flight ; Materials science ; Analytical Chemistry (journal) ; Laser ; Nanotechnology ; Chemistry ; Organic chemistry ; Chromatography ; Physics ; Optics ; Ion ; Adsorption Mass Spectrometry Techniques and Applications ; Analytical chemistry methods development ; Ion-surface interactions and analysis
Authors: Ting Tian | Shanshan Yin | Suo Tu | Christian L. Weindl | Kerstin S. Wienhold | Suzhe Liang | Matthias Schwartzkopf | Stephan V. Roth | Peter Müller‐Buschbaum
Source: Advanced Functional Materials (article, 2021-08-12)
Field: Materials Science — Materials Chemistry

Morphology Transformation Pathway of Block Copolymer‐Directed Cooperative Self‐Assembly of ZnO Hybrid Films Monitored In Situ during Slot‐Die Coating Abstract Cooperative self‐assembly (co‐assembly) of diblock copolymers (DBCs) and inorganic precursors that takes inspiration from the rich phase separation behavior of DBCs can enable the realization of a broad spectrum of functional nanostructures with the desired sizes. In a DBC assisted sol–gel chemistry approach with polystyrene‐ block ‐poly(ethylene oxide) and ZnO, hybrid films are formed with slot‐die coating. Pure DBC films are printed as control. In situ grazing‐incidence small‐angle X‐ray scattering measurements are performed to investigate the self‐assembly and co‐assembly process during the film formation. Combining complementary ex situ characterizations, several distinct regimes are differentiated to describe the morphological transformations from the initially solvent‐dispersed to the ultimately solidified films. The comparison of the assembly pathway evidences that the key step in the establishment of the pure DBC film is the coalescence of spherical micelles toward cylindrical domains. Due to the presence of the phase‐selective precursor, the formation of cylindrical aggregates in the solution is crucial for the structural development of the hybrid film. The pre‐existing cylinders in the ink impede the domain growth of the hybrid film during the subsequent drying process. The precursor reduces the degree of order, prevents crystallization of the PEO block, and introduces additional length scales in the hybrid films. Materials science ; Grazing-incidence small-angle scattering ; Copolymer ; Micelle ; Self-assembly ; Crystallization ; Chemical engineering ; Coalescence (physics) ; Thin film ; Phase (matter) ; dBc ; Nanotechnology ; Scattering ; Composite material ; Polymer ; Aqueous solution ; Organic chemistry ; Optics ; Optoelectronics Block Copolymer Self-Assembly ; Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies
Authors: Mohamed A. Elhadad | Rory Wilson | Shaza B. Zaghlool | Cornelia Huth | Christian Gieger | Harald Grallert | Johannes Graumann | Wolfgang Rathmann | Wolfgang Köenig | Moritz F. Sinner | Kristian Hveem | Karsten Suhre | Barbara Thorand | Christian Jonasson | Mélanie Waldenberger | Annette Peters
Source: Cardiovascular Diabetology (article, 2021-05-20)
Field: Chemistry — Spectroscopy

Metabolic syndrome and the plasma proteome: from association to causation Our findings offer new insights into the plasma proteome underlying MetS and identify new protein associations. We reveal possible casual effects of APOE2, APOB and RET on MetS. Our results highlight protein candidates that could potentially serve as targets for prevention and therapy. Mendelian randomization ; Medicine ; Metabolic syndrome ; Lasso (programming language) ; Cohort ; Bioinformatics ; Internal medicine ; Endocrinology ; Diabetes mellitus ; Genetics ; Biology ; Gene ; Genotype ; Genetic variants ; Computer science Advanced Proteomics Techniques and Applications ; Metabolism, Diabetes, and Cancer ; Adipokines, Inflammation, and Metabolic Diseases
Authors: Thijs Roebroek | Wim Vandenberg | François Sipieter | Siewert Hugelier | Christophe P. Stove | Jin Zhang | Peter Dedecker
Source: Nature Communications (article, 2021-03-31)
Field: Materials Science — Materials Chemistry

Simultaneous readout of multiple FRET pairs using photochromism Förster resonant energy transfer (FRET) is a powerful mechanism to probe associations in situ. Simultaneously performing more than one FRET measurement can be challenging due to the spectral bandwidth required for the donor and acceptor fluorophores. We present an approach to distinguish overlapping FRET pairs based on the photochromism of the donor fluorophores, even if the involved fluorophores display essentially identical absorption and emission spectra. We develop the theory underlying this method and validate our approach using numerical simulations. To apply our system, we develop rsAKARev, a photochromic biosensor for cAMP-dependent protein kinase (PKA), and combine it with the spectrally-identical biosensor EKARev, a reporter for extracellular signal-regulated kinase (ERK) activity, to deliver simultaneous readout of both activities in the same cell. We further perform multiplexed PKA, ERK, and calcium measurements by including a third, spectrally-shifted biosensor. Our work demonstrates that exploiting donor photochromism in FRET can be a powerful approach to simultaneously read out multiple associations within living cells. Förster resonance energy transfer ; Biosensor ; Photochromism ; Fluorescence ; Biophysics ; Acceptor ; Chemistry ; Materials science ; Optoelectronics ; Nanotechnology ; Physics ; Optics ; Biology Photochromic and Fluorescence Chemistry ; Retinal Development and Disorders ; Neurobiology and Insect Physiology Research
Authors: Diogo A. Gálico | Muralee Murugesu
Source: ACS Applied Materials & Interfaces (article, 2021-09-24)
Field: Materials Science — Materials Chemistry

Inside-Out/Outside-In Tunability in Nanosized Lanthanide-Based Molecular Cluster-Aggregates: Modulating the Luminescence Thermometry Performance via Composition Control Modulating the optical property of a material via structural modification is a powerful tool for obtaining the desired optical output. If a material can be tuned inside (core) and outside (outer shell), then the degree of control is greater toward application. Herein, we present a lanthanide-based nanosized molecular cluster aggregate (MCA) that allows fine-tuning of the inner core via composition control akin to nanoparticles. At the same time, the tunable outer shell enables light-harvesting properties similar to molecular systems. As such {Eu<sub>4</sub>Tb<sub>16</sub>}, {Eu<sub>3</sub>Gd<sub>5</sub>Tb<sub>12</sub>}, {Eu<sub>2</sub>Gd<sub>10</sub>Tb<sub>8</sub>}, and {Eu<sub>1</sub>Gd<sub>15</sub>Tb<sub>4</sub>} compositions were synthesized, and their photophysical properties were investigated in solution and in the solid state. Controlling the composition and spacing of the emitter ions with the optically silent Gd<sup>III</sup> ions results in a decrease in the Tb<sup>III</sup> → Eu<sup>III</sup> energy-transfer process efficiency. Consequently, ratiometric luminescence thermometry performance is fine-tuned to reach a maximum relative sensitivity of 4.17% °C<sup>-1</sup> at 36 °C for the {Eu<sub>4</sub>Tb<sub>16</sub>} MCA. This study demonstrates that the optical properties are intrinsic to individual MCA species rather than a collective intermolecular effect. The color change observed close to room temperature for {Eu<sub>2</sub>Gd<sub>10</sub>Tb<sub>8</sub>} suggests potential applications such as multistage anticounterfeiting technology. Materials science ; Lanthanide ; Luminescence ; Cluster (spacecraft) ; Ion ; Intermolecular force ; Nanoparticle ; Core (optical fiber) ; Inner core ; Shell (structure) ; Optoelectronics ; Nanotechnology ; Molecule ; Chemical physics ; Composite material Luminescence Properties of Advanced Materials ; Lanthanide and Transition Metal Complexes ; Perovskite Materials and Applications
Authors: Tanumay Sarkar | Tariq A. Shah | Prabhat Kumar Maharana | Kangkan Talukdar | Bijay Ketan Das | Tharmalingam Punniyamurthy
Source: The Chemical Record (review, 2021-06-23)
Field: Chemistry — Organic Chemistry

Transition‐Metal‐Catalyzed Directing Group Assisted (Hetero)aryl C−H Functionalization: Construction of C−C/C‐Heteroatom Bonds Transition-metal-catalyzed C-H functionalization is one of the fascinating scientific fronts in organic synthesis for the formation of conjugated arenes and has emerged as a benchmark to revolutionize the synthetic enterprise since past decades. In this realm, chelation-guided functionalization of C-H bonds using an exogenous directing group has received considerable attention recently for the expedient regioselective construction of C-C and C-heteroatom bonds as an efficient and sustainable alternative. This article outlines our contribution towards a wide variety of transformations that have been achieved by the directed C-H functionalization through the fine tuning of catalytic systems. Surface modification ; Heteroatom ; Regioselectivity ; Catalysis ; Aryl ; Transition metal ; Chemistry ; Conjugated system ; Group (periodic table) ; Combinatorial chemistry ; Organic chemistry ; Ring (chemistry) ; Polymer Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions ; Catalytic Cross-Coupling Reactions
Authors: Dominik Steiner | Sophie Winkler | Stefanie Heltmann‐Meyer | Vanessa T. Trossmann | Tobias Fey | Thomas Scheibel | Raymund E. Horch | Andreas Arkudas
Source: Biofabrication (article, 2021-06-22)
Field: Materials Science — Biomaterials

Enhanced vascularization and de novo tissue formation in hydrogels made of engineered RGD-tagged spider silk proteins in the arteriovenous loop model Due to its low immunogenic potential and the possibility to fine-tune their properties, materials made of recombinant engineered spider silks are promising candidates for tissue engineering applications. However, vascularization of silk-based scaffolds is one critical step for the generation of bioartificial tissues and consequently for clinical application. To circumvent insufficient vascularization, the surgically induced angiogenesis by means of arteriovenous loops (AVL) represents a highly effective methodology. Here, previously established hydrogels consisting of nano-fibrillary recombinant eADF4(C16) were transferred into Teflon isolation chambers and vascularized in the rat AVL model over 4 weeks. To improve vascularization, also RGD-tagged eADF4(C16) hydrogels were implanted in the AVL model over 2 and 4 weeks. Thereafter, the specimen were explanted and analyzed using histology and microcomputed tomography. We were able to confirm biocompatibility and tissue formation over time. Functionalizing eADF4(C16) with RGD-motifs improved hydrogel stability and enhanced vascularization even outperforming other hydrogels, such as fibrin. This study demonstrates that the scaffold ultrastructure as well as biofunctionalization with RGD-motifs are powerful tools to optimize silk-based biomaterials for tissue engineering applications. Self-healing hydrogels ; Tissue engineering ; Biomedical engineering ; Biocompatibility ; Scaffold ; SILK ; Materials science ; Spider silk ; Fibrin ; Biology ; Medicine Silk-based biomaterials and applications ; Proteoglycans and glycosaminoglycans research ; Cell Adhesion Molecules Research
Authors: Giulio Fittolani | Theodore Tyrikos‐Ergas | Denisa Vargová | Manishkumar A. Chaube | Martina Delbianco
Source: Beilstein Journal of Organic Chemistry (review, 2021-08-05)
Field: Chemistry — Organic Chemistry

Progress and challenges in the synthesis of sequence controlled polysaccharides The sequence, length and substitution of a polysaccharide influence its physical and biological properties. Thus, sequence controlled polysaccharides are important targets to establish structure-properties correlations. Polymerization techniques and enzymatic methods have been optimized to obtain samples with well-defined substitution patterns and narrow molecular weight distribution. Chemical synthesis has granted access to polysaccharides with full control over the length. Here, we review the progress towards the synthesis of well-defined polysaccharides. For each class of polysaccharides, we discuss the available synthetic approaches and their current limitations. Chemistry ; Sequence (biology) ; Computational biology ; Polysaccharide ; Combinatorial chemistry ; Nanotechnology ; Biochemistry Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Enzyme Production and Characterization
Authors: Raffaele Senatore | Monika Malik | Thierry Langer | Wolfgang Hölzer | Vittorio Pace
Source: Angewandte Chemie International Edition (article, 2021-09-17)
Field: Chemistry — Organic Chemistry

Consecutive and Selective Double Methylene Insertion of Lithium Carbenoids to Isothiocyanates: A Direct Assembly of Four‐Membered Sulfur‐Containing Cycles A formal CH<sub>2</sub> -CH<sub>2</sub> homologation conducted with C1 carbenoids on a carbon electrophile for the obtainment of a four-membered cycle is reported. The logic proposes the consecutive delivery of two single nucleophilic CH<sub>2</sub> units to an isothiocyanate-as competent electrophilic partner-resulting in the assembling of a rare imino-thietane cluster. The single synthetic operation procedure documents genuine chemocontrol, as indicated by the tolerance to various reactive elements decorating the starting materials. Significantly, the double homologation protocol is accomplished directly on a carbon electrophile, thus not requiring the installation of heteroatom-centered manifolds (e.g. boron). Methylene ; Sulfur ; Lithium (medication) ; Chemistry ; Stereochemistry ; Combinatorial chemistry ; Medicinal chemistry ; Organic chemistry ; Medicine ; Psychiatry Cyclopropane Reaction Mechanisms ; Synthesis and Catalytic Reactions ; Catalytic C–H Functionalization Methods
Authors: Lahcene Mehmel | Riadh Issaoui | Ovidiu Brinza | Alexandre Tallaire | Vianney Mille | Julien Delchevalrie | S. Saada | Jean‐Charles Arnault | Fabien Bénédic | Jocelyn Achard
Source: Applied Physics Letters (article, 2021-02-08)
Field: Materials Science — Materials Chemistry

Dislocation density reduction using overgrowth on hole arrays made in heteroepitaxial diamond substrates The growth of large-area diamond films with low dislocation density is a landmark in the fabrication of diamond-based power electronic devices or high-energy particle detectors. Here, we report the development of a growth strategy based on the use of micrometric laser-pierced hole arrays to reduce dislocation densities in heteroepitaxial chemical vapor deposition diamond. We show that, under optimal growth conditions, this strategy leads to a reduction in dislocation density by two orders of magnitude to reach an average value of 6 × 105 cm−2 in the region where lateral growth occurred, which is equivalent to that typically measured for commercial type Ib single crystal diamonds. Diamond ; Dislocation ; Materials science ; Chemical vapor deposition ; Fabrication ; Optoelectronics ; Crystal growth ; Condensed matter physics ; Nanotechnology ; Composite material ; Crystallography ; Chemistry Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; Force Microscopy Techniques and Applications