jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Federico Stilo | Ana M. Jiménez–Carvelo | Erica Liberto | Carlo Bicchi | Stephen E. Reichenbach | Luis Cuadros-Rodrı́guez | Chiara Cordero
Source: Journal of Agricultural and Food Chemistry (article, 2021-07-28)
Field: Chemistry — Spectroscopy

Chromatographic Fingerprinting Enables Effective Discrimination and Identitation of High-Quality Italian Extra-Virgin Olive Oils The challenging process of high-quality food authentication takes advantage of highly informative chromatographic fingerprinting and its identitation potential. In this study, the unique chemical traits of the complex volatile fraction of extra-virgin olive oils from Italian production are captured by comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry and explored by pattern recognition algorithms. The consistent realignment of untargeted and targeted features of over 73 samples, including oils obtained by different olive cultivars (n = 24), harvest years (n = 3), and processing technologies, provides a solid foundation for sample identification and discrimination based on production region (n = 6). Through a dedicated multivariate statistics workflow, identitation is achieved by two-level partial least-square (PLS) regression, which highlights region diagnostic patterns accounting between 58 and 82 of untargeted and targeted compounds, while sample classification is performed by sequential application of soft independent modeling for class analogy (SIMCA) models, one for each production region. Samples are correctly classified in five of the six single-class models, and quality parameters [i.e., sensitivity, specificity, precision, efficiency, and area under the receiver operating characteristic curve (AUC)] are equal to 1.00. Chromatography ; Sample (material) ; Pattern recognition (psychology) ; Mathematics ; Multivariate statistics ; Partial least squares regression ; Mass spectrometry ; Artificial intelligence ; Chemometrics ; Statistics ; Chemistry ; Computer science Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies ; Spectroscopy and Chemometric Analyses
Authors: Guoping Huang | Hui Wang | Feiting Shi
Source: Coatings (article, 2021-09-20)
Field: Materials Science — Materials Chemistry

Coupling Effect of Salt Freeze-Thaw Cycles and Carbonation on the Mechanical Performance of Quick Hardening Sulphoaluminate Cement-Based Reactive Powder Concrete with Basalt Fibers The effect of salt freeze-thaw cycles coupled with carbonation on the mechanical performance of quick hardening sulphoaluminate cement-based reactive powder concrete combined with basalt fibers was investigated. The ratios of basalt fibers in sulphoaluminate cement-based reactive powder concrete (SAC-RPC) were 1%, 2%, 3% and 4% by the volume of concrete. The mechanical strengths (compressive strength, flexural strength and bonding strength) of SAC-RPC were investigated after curing for 5 h, 1 d, 14 d and 28 d, respectively. Meanwhile, the mechanical strengths of resultant concrete were detected, when different NaCl freeze-thaw cycles and carbonation were adopted. Results showed that the addition of basalt fibers could effectively improve the mechanical strengths, especially the flexural strength of SAC-RPC. The dosage of 3.0% was the threshold value affected mechanical strengths. The flexural, compressive and bonding strengths of SAC-RPC were higher than 8.53 MPa, 34 MPa and 3.21 MPa, respectively. The mass loss and mechanical strengths loss of SAC-RPC increased in the form of quadratic function with the increasing number of NaCl freeze-thaw cycles and varied in the form of quadratic decreasing function. Meanwhile, the effect of carbonation on the mechanical strengths of SAC-RPC can be ignored. Additionally, the coupling effect of salt freeze-thaw cycles and carbonation could accelerate the attenuation of concrete strength. The mechanical strengths loss demonstrated a decreased quadratic function with the increasing volume of basalt fibers. Carbonation ; Composite material ; Materials science ; Flexural strength ; Cement ; Hardening (computing) ; Compressive strength ; Curing (chemistry) ; Basalt ; Layer (electronics) ; Geology Magnesium Oxide Properties and Applications ; Concrete and Cement Materials Research ; Innovative concrete reinforcement materials
Authors: Abuzer Çelekli̇ | Ömer Lekesiz | Mehmet Yavuzatmaca
Source: TURKISH JOURNAL OF BOTANY (article, 2021-06-23)
Field: Materials Science — Biomaterials

Bioassessment of water quality of surface waters using diatom metrics Bioassessment of surface waters is one of the most important approaches to predict the deterioration of ecosystems and achieve environmental sustainability according to the application of the European Water Framework Directive. The present review emphasizes the importance of the bioassessment of freshwater quality especially running waters based on diatom metrics. Nutrient enrichment and hydromorphological alternation driven by human activities are the main factors for the ecological compromise of freshwater ecosystems. Currently, the bioassessment of the ecological condition of inland water bodies is adopted worldwide. Bioassessment is complementary to physicochemical and hydromorphological data for evaluating the ecological conditions of rivers; however, measuring all the physical and chemical changes is expensive and impractical. Therefore, monitoring biota helps to determine the changes occurring in ecosystems. Thus, diatoms are used as bioindicators to assess environmental conditions of the ecosystems, but their use requires great taxonomic knowledge, otherwise, the results will be biased. Many diatom indices have been developed based on the trophic weight and indicator values of diatoms in different ecoregions in the last decades. This review highlights the importance and advantages of using diatom metrics in the bioassessment of the ecological status of surface waters in the different ecoregions, especially running water. To analyze the complex response of diatom communities to environmental gradients and assess the quality of the ecosystem, multivariate statistical approaches are needed. The challenge here is how to define criteria for classes of water bodies in a biologically meaningful way. For this reason, biological condition gradient is suggested as an appropriate and effective approach to develop trophic criteria based on the relationships between nutrient concentrations and biological indicators of ecological conditions Diatom ; Bioindicator ; Environmental science ; Water Framework Directive ; Trophic level ; Ecosystem ; Water quality ; Biota ; Lake ecosystem ; Freshwater ecosystem ; Ecology ; Indicator value ; Biology Diatoms and Algae Research ; Freshwater macroinvertebrate diversity and ecology ; Aquatic Invertebrate Ecology and Behavior
Authors: Sharmin Sharna | Mounib Bahri | Corinne Bouillet | Virgile Rouchon | Arnold Lambert | Anne‐Sophie Gay | David Chiche | Ovidiu Ersen
Source: Nanoscale (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

<i>In situ</i> STEM study on the morphological evolution of copper-based nanoparticles during high-temperature redox reactions Despite the broad relevance of copper nanoparticles in industrial applications, the fundamental understanding of oxidation and reduction of copper at the nanoscale is still a matter of debate and remains within the realm of bulk or thin film-based systems. Moreover, the reported studies on nanoparticles vary widely in terms of experimental parameters and are predominantly carried out using either ex situ observation or environmental transmission electron microscopy in a gaseous atmosphere at low pressure. Hence, dedicated studies in regards to the morphological transformations and structural transitions of copper-based nanoparticles at a wider range of temperatures and under industrially relevant pressure would provide valuable insights to improve the application-specific material design. In this paper, copper nanoparticles are studied using in situ Scanning Transmission Electron Microscopy to discern the transformation of the nanoparticles induced by oxidative and reductive environments at high temperatures. The nanoparticles were subjected to a temperature of 150 °C to 900 °C at 0.5 atm partial pressure of the reactive gas, which resulted in different modes of copper mobility both within the individual nanoparticles and on the surface of the support. Oxidation at an incremental temperature revealed the dependency of the nanoparticles' morphological evolution on their initial size as well as reaction temperature. After the formation of an initial thin layer of oxide, the nanoparticles evolved to form hollow oxide shells. The kinetics of formation of hollow particles were simulated using a reaction-diffusion model to determine the activation energy of diffusion and temperature-dependent diffusion coefficient of copper in copper oxide. Upon further temperature increase, the hollow shell collapsed to form compact and facetted nanoparticles. Reduction of copper oxide was carried out at different temperatures starting from various oxide phase morphologies. A reduction mechanism is proposed based on the dynamic of the reduction-induced fragmentation of the oxide phase. In a broader perspective, this study offers insights into the mobility of the copper phase during its oxidation-reduction process in terms of microstructural evolution as a function of nanoparticle size, reaction gas, and temperature. Copper ; Redox ; In situ ; Nanoparticle ; Materials science ; Chemical engineering ; Phase (matter) ; High pressure ; Chemistry ; Nanotechnology ; Metallurgy ; Thermodynamics ; Organic chemistry ; Physics Copper-based nanomaterials and applications ; Catalytic Processes in Materials Science ; nanoparticles nucleation surface interactions
Authors: Alex Khammang | Joshua Wright | Robert W. Meulenberg
Source: Nature Communications (article, 2021-01-19)
Field: Materials Science — Materials Chemistry

Mechanistic insight into copper cation exchange in cadmium selenide semiconductor nanocrystals using X-ray absorption spectroscopy In terms of producing new advances in sustainable nanomaterials, cation exchange (CE) of post-processed colloidal nanocrystals (NCs) has opened new avenues towards producing non-toxic energy materials via simple chemical techniques. The main processes governing CE can be explained by considering hard/soft acid/base theory, but the detailed mechanism of CE, however, has been debated and has been attributed to both diffusion and vacancy processes. In this work, we have performed in situ x-ray absorption spectroscopy to further understand the mechanism of the CE of copper in solution phase CdSe NCs. The x-ray data indicates clear isosbestic points, suggestive of cooperative behavior as previously observed via optical spectroscopy. Examination of the extended x-ray absorption fine structure data points to the observation of interstitial impurities during the initial stages of CE, suggesting the diffusion process is the fundamental mechanism of CE in this system. Nanocrystal ; Spectroscopy ; Nanomaterials ; Materials science ; Cadmium selenide ; Vacancy defect ; Absorption spectroscopy ; Absorption (acoustics) ; Copper ; Diffusion ; Chemical physics ; Impurity ; X-ray absorption spectroscopy ; Nanotechnology ; Chemistry ; Crystallography ; Quantum dot ; Thermodynamics ; Optics ; Organic chemistry ; Metallurgy Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Nanocluster Synthesis and Applications
Authors: Sheik Md Kazi Nazrul Islam | Prince Mayank | Yulou Ouyang | Jie Chen | Arun K. Sagotra | Meng Li | Michael B. Cortie | Richard A. Mole | Claudio Cazorla | Dehong Yu | Xiaolin Wang | R. A. Robinson | David Cortie
Source: Acta Materialia (article, 2021-05-29)
Field: Materials Science — Materials Chemistry

Copper diffusion rates and hopping pathways in superionic Cu2Se Phonon ; Materials science ; Condensed matter physics ; Anharmonicity ; Diffusion ; Quasielastic neutron scattering ; Frenkel defect ; Inelastic neutron scattering ; Interstitial defect ; Thermal conductivity ; Neutron scattering ; Ionic conductivity ; Crystallographic defect ; Scattering ; Thermodynamics ; Physics ; Chemistry ; Optics ; Physical chemistry Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Chalcogenide Semiconductor Thin Films
Authors: Malek Sadatsharifi | Mihály Purgel
Source: Journal of Molecular Modeling (article, 2021-05-13)
Field: Chemistry — Organic Chemistry

Radical scavenger competition of alizarin and curcumin: a mechanistic DFT study on antioxidant activity In vivo hydroxyl, peroxyl, and superoxide free radicals caused by oxidative stress can be toxic to molecules that are essential for the human body. However, there are natural compounds that can decrease the amount of these harmful species. In this work, we are focusing on two well-known compounds, alizarin (red) and curcumin, to study their interactions with these small radicals for a comparison between a rigid and a flexible structure. We made a mechanistic study and found the major and minor degradation products of curcumin as well as the autoxidation products of it based on a wide range of literature. We found several more favored pathways than those that were previously proposed. On the contrary, for degradation/oxidation of alizarin, only a few proposed mechanisms can be found which were performed in specific conditions. Our calculations predicted some favored rearrangements for the alizarin by peroxyl and superoxide radicals. Interaction of alizarin red and bright yellow curcumin with small radicals like hydroxyl, peroxyl, and superoxide radicals, such as the reaction between curcumin radicals and oxygen molecule, results in different species like epoxides or another kind of radical forms. The stability of epoxides is different in the case of rigid and flexible structures. Chemistry ; Radical ; Alizarin ; Curcumin ; Autoxidation ; Photochemistry ; Superoxide ; Antioxidant ; ALIZARIN RED ; Scavenger ; Molecule ; Organic chemistry ; Biochemistry ; Enzyme Free Radicals and Antioxidants ; Curcumin's Biomedical Applications ; Phytochemicals and Antioxidant Activities
Authors: Rafiq Mulla | Charles W. Dunnill
Source: Materials Advances (article, 2021-11-25)
Field: Materials Science — Materials Chemistry

Core–shell nanostructures for better thermoelectrics The “core–shell” nanostructures can break the strongly coupled electronic and thermal parameters and help achieve high thermoelectric (TE) performance. Thermoelectric materials ; Core (optical fiber) ; Shell (structure) ; Nanostructure ; Materials science ; Nanotechnology ; Engineering physics ; Physics ; Composite material Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Expansion and Ionic Conductivity
Authors: Patrizia Janković | Iva Šantek | Ana Sofia Pina | Daniela Kalafatović
Source: Frontiers in Chemistry (review, 2021-07-28)
Field: Materials Science — Biomaterials

Exploiting Peptide Self-Assembly for the Development of Minimalistic Viral Mimetics Viruses are natural supramolecular nanostructures that form spontaneously by molecular self-assembly of complex biomolecules. Peptide self-assembly is a versatile tool that allows mimicking viruses by creating their simplified versions through the design of functional, supramolecular materials with modularity, tunability, and responsiveness to chemical and physical stimuli. The main challenge in the design and fabrication of peptide materials is related to the precise control between the peptide sequence and its resulting supramolecular morphology. We provide an overview of existing sequence patterns employed for the development of spherical and fibrillar peptide assemblies that can act as viral mimetics, offering the opportunity to tackle the challenges of viral infections. Supramolecular chemistry ; Modularity (biology) ; Peptide ; Sequence (biology) ; Nanotechnology ; Self-assembly ; Supramolecular assembly ; Biomolecule ; Peptide sequence ; Computational biology ; Materials science ; Biology ; Chemistry ; Biochemistry ; Molecule ; Gene ; Genetics Supramolecular Self-Assembly in Materials ; Bacteriophages and microbial interactions ; Advanced biosensing and bioanalysis techniques
Authors: Meltem Ağtaş | Mehmet Dilaver | İsmail Koyuncu
Source: Water Science & Technology (review, 2021-07-22)
Field: Chemistry — Organic Chemistry

Ceramic membrane overview and applications in textile industry: a review The importance of water recovery and reuse is increasing day by day. Therefore, the use of advanced technologies is applied for the treatment and recovery of textile wastewater. The fact that ceramic membranes are resistant to the challenging characteristics of textile wastewater makes the use of ceramic membranes useful. Within the scope of this review, general information about the textile industry and treatment techniques are mentioned, as well as the properties of ceramic membranes and textile wastewater treatment. In the literature review made in this study, recent studies on the production of ceramic membranes and laboratory applications have been compiled. However, it has been observed that although the real-scale studies are relatively higher in industries such as the food and petrochemical industry, it is rather limited in the textile industry. Textile industry ; Reuse ; Textile ; Ceramic ; Wastewater ; Scope (computer science) ; Membrane ; Waste management ; Wastewater reuse ; Engineering ; Ceramic membrane ; Environmental science ; Materials science ; Computer science ; Chemistry ; Composite material ; Geography Nanomaterials for catalytic reactions
Authors: Xiaoxu Zhao | Jingsi Qiao | Si Min Chan | Jing Li | Jiadong Dan | Shoucong Ning | Wu Zhou | Su Ying Quek | Stephen J. Pennycook | Kian Ping Loh
Source: Nano Letters (article, 2021-03-22)
Field: Materials Science — Materials Chemistry

Unveiling Atomic-Scale Moiré Features and Atomic Reconstructions in High-Angle Commensurately Twisted Transition Metal Dichalcogenide Homobilayers Twisting the angle between van der Waals stacked 2D layers has recently sparked great interest as a new strategy to tune the physical properties of the materials. The twist angle and associated strain profiles govern the electrical and optical properties of the twisted 2D materials, but their detailed atomic structures remain elusive. Herein, using combined atomic-resolution electron microscopy and density functional theory (DFT) calculations, we identified five unique types of moiré features in commensurately twisted <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msqrt><mml:mn>7</mml:mn></mml:msqrt><mml:mi>a</mml:mi><mml:mo>×</mml:mo><mml:msqrt><mml:mn>7</mml:mn></mml:msqrt><mml:mi>a</mml:mi></mml:math> transition metal dichalcogenide (TMD) bilayers. These stacking variants are distinguishable only when the moiré wavelength is short. Periodic lattice strain is observed in various commensurately twisted TMD bilayers. Assisted by Zernike polynomial as a hierarchical active-learning framework, a hexagon-shaped strain soliton network has been atomically unveiled in nearly commensurate twisted TMD bilayers. Unlike stacking-polytype-dependent properties in untwisted structures, the stacking variants have the same electronic structures that suggest twisted bilayer systems are invariant against interlayer gliding. Stacking ; van der Waals force ; Atomic units ; Transition metal ; Bilayer ; Materials science ; Condensed matter physics ; Density functional theory ; Crystallography ; Chemistry ; Molecular physics ; Chemical physics ; Physics ; Computational chemistry ; Molecule 2D Materials and Applications ; Graphene research and applications ; Ga2O3 and related materials
Authors: Pranav Shetty | Rampi Ramprasad
Source: Journal of Chemical Information and Modeling (article, 2021-11-09)
Field: Materials Science — Materials Chemistry

Machine-Guided Polymer Knowledge Extraction Using Natural Language Processing: The Example of Named Entity Normalization A rich body of literature has emerged in recent years that discusses the extraction of structured information from materials science text through named entity recognition models. Relatively little work has been done to address the "normalization" of extracted entities, that is, recognizing that two or more seemingly different entities actually refer to the same entity in reality. In this work, we address the normalization of polymer named entities, polymers being a class of materials that often have a variety of common names for the same material in addition to the IUPAC name. We have trained supervised clustering models using Word2Vec and fastText word embeddings reported in previous work so that named entities referring to the same polymer are categorized within the same cluster in the word embedding space. We report the use of parameterized cosine distance functions to cluster and normalize textually derived entities, achieving an F1 score of 0.85. Furthermore, a labeled data set of polymer names was utilized to train our model and to infer the true total number of unique polymers that are actively reported in the literature. For ∼15,500 polymer named entities extracted from our corpus of 0.5 million papers, we detected 6734 unique clusters (i.e., unique polymers), 632 of which were manually curated to train the normalization model. This work will serve as a critical ingredient in a natural language processing-based pipeline for the automatic and efficient extraction of knowledge from the polymer literature. Computer science ; Normalization (sociology) ; Named-entity recognition ; Natural language processing ; Word2vec ; Cluster analysis ; Artificial intelligence ; Entity linking ; Information retrieval ; Embedding ; Knowledge base ; Engineering Machine Learning in Materials Science ; Topic Modeling ; Biomedical Text Mining and Ontologies
Authors: Yangjie Li | Kai‐Hung Huang | Nicolás M. Morato | R. Graham Cooks
Source: Chemical Science (article, 2021-01-01)
Field: Chemistry — Spectroscopy

Glass surface as strong base, ‘green’ heterogeneous catalyst and degradation reagent Systematic screening of accelerated chemical reactions at solid/solution interfaces has been carried out in high-throughput fashion using desorption electrospray ionization mass spectrometry and it provides evidence that glass surfaces accelerate various base-catalyzed chemical reactions. The reaction types include elimination, solvolysis, condensation and oxidation, whether or not the substrates are pre-charged. In a detailed mechanistic study, we provide evidence using nanoESI showing that glass surfaces can act as strong bases and convert protic solvents into their conjugate bases which then act as bases/nucleophiles when participating in chemical reactions. In aprotic solvents such as acetonitrile, glass surfaces act as 'green' heterogeneous catalysts that can be recovered and reused after simple rinsing. Besides their use in organic reaction catalysis, glass surfaces are also found to act as degradation reagents for phospholipids with increasing extents of degradation occurring at low concentrations. This finding suggests that the storage of base/nucleophile-labile compounds or lipids in glass containers should be avoided. Degradation (telecommunications) ; Reagent ; Catalysis ; Base (topology) ; Chemistry ; Chemical engineering ; Organic chemistry ; Computer science ; Mathematics ; Engineering ; Telecommunications Mass Spectrometry Techniques and Applications ; Analytical chemistry methods development ; Advanced Chemical Physics Studies
Authors: Chu Chu | Yuancheng Qin | Cailing Ni | Jian‐Ping Zou
Source: Chinese Chemical Letters (article, 2021-08-31)
Field: Materials Science — Polymers and Plastics

Halogenated benzothiadiazole-based conjugated polymers as efficient photocatalysts for dye degradation and oxidative coupling of benzylamines Conjugated system ; Photochemistry ; Polymer ; Photocatalysis ; Oxidative coupling of methane ; Acceptor ; Degradation (telecommunications) ; Materials science ; Chemistry ; Combinatorial chemistry ; Catalysis ; Organic chemistry Conducting polymers and applications ; Perovskite Materials and Applications ; Organic Electronics and Photovoltaics