jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Eileen De Guire | Laura M. Bartolo | Ross Brindle | Ram Devanathan | Elizabeth C. Dickey | Justin Fessler | Roger H. French | Ulrich Fotheringham | Martin P. Harmer | Edgar Lara‐Curzio | Sarah Lichtner | Emmanuel Maillet | John C. Mauro | Mark Mecklenborg | Bryce Meredig | Krishna Rajan | J. M. Rickman | Susan B. Sinnott | Charlie Spahr | Changwon Suh | Adama Tandia | Logan Ward | Richárd Wéber
Source: Journal of the American Ceramic Society (article, 2019-07-12)
Field: Materials Science — Materials Chemistry

Data‐driven glass/ceramic science research: Insights from the glass and ceramic and data science/informatics communities Abstract Data‐driven science and technology have helped achieve meaningful technological advancements in areas such as materials/drug discovery and health care, but efforts to apply high‐end data science algorithms to the areas of glass and ceramics are still limited. Many glass and ceramic researchers are interested in enhancing their work by using more data and data analytics to develop better functional materials more efficiently. Simultaneously, the data science community is looking for a way to access materials data resources to test and validate their advanced computational learning algorithms. To address this issue, The American Ceramic Society (ACerS) convened a Glass and Ceramic Data Science Workshop in February 2018, sponsored by the National Institute for Standards and Technology (NIST) Advanced Manufacturing Technologies (AMTech) program. The workshop brought together a select group of leaders in the data science, informatics, and glass and ceramics communities, ACerS, and Nexight Group to identify the greatest opportunities and mechanisms for facilitating increased collaboration and coordination between these communities. This article summarizes workshop discussions about the current challenges that limit interactions and collaboration between the glass and ceramic and data science communities, opportunities for a coordinated approach that leverages existing knowledge in both communities, and a clear path toward the enhanced use of data science technologies for functional glass and ceramic research and development. Data science ; Materials informatics ; Big data ; Informatics ; Analytics ; Ceramic ; Computer science ; Health informatics ; Engineering ; Engineering informatics ; Health care ; Materials science ; Political science ; Data mining Machine Learning in Materials Science ; Advanced X-ray and CT Imaging ; Glass properties and applications
Authors: Stefan Bötschi | Ashwin Kumar Rajagopalan | Igor R. K. Rombaut | Manfred Morari | Marco Mazzotti
Source: Computers & Chemical Engineering (article, 2019-09-30)
Field: Materials Science — Materials Chemistry

From needle-like toward equant particles: A controlled crystal shape engineering pathway A batch solution crystallization process is presented that transforms needle-like seed crystals into more equant particles, which could, for instance, improve the processability of pharmaceutical compounds. The process is operated in a cyclic fashion, where one cycle consists of a growth, a breakage, and a dissolution stage. Each stage is operated by a specific feedback control law enabled by online monitoring of the particle size and shape distribution (PSSD), while a cycle logic coordinates the individual stages. The focus lies on two novelties: first, the fully automated and controlled process operation in the absence of kinetic process models, and second, the robustness of the process with respect to achieving product PSSDs with consistent average characteristics. An experimental validation using two different needle-like compounds is presented. A significant reduction of the average particle aspect ratio is achieved. Robustness is demonstrated as well, thus mitigating undesirable batch-to-batch variations in the solid product. Robustness (evolution) ; Process engineering ; Breakage ; Crystallization ; Dissolution ; Biological system ; Process (computing) ; Particle size ; Materials science ; Computer science ; Process control ; Particle-size distribution ; Nanotechnology ; Chemical engineering ; Chemistry ; Engineering ; Composite material Crystallization and Solubility Studies ; Drug Solubulity and Delivery Systems ; Analytical Chemistry and Chromatography
Authors: Aaron A. Kohnert | Laurent Capolungo
Source: Physical Review Materials (article, 2019-05-28)
Field: Materials Science — Materials Chemistry

Sink strength and dislocation bias of three-dimensional microstructures Irradiation induces significant changes in the microstructure of structural materials, many of which are driven by the preferential capture of point defects at particular sinks, such as dislocations. To quantify the kinetics of defect absorption at sinks, theoretical models of radiation damage generally rely on the concept of sink strength. However, analytical approaches to estimating the sink strength of dislocations rely, in turn, on a series of geometrical assumptions, idealizing the dislocation network as a series of infinite straight dislocations or isolated loops, often with artificial boundary conditions. In this paper, we use a recently developed technique to quantify point defect capture in three-dimensional dislocation networks. We integrate this technique with discrete dislocation dynamics to analyze the sink strengths of realistic dislocation microstructures consisting of a mixture of edge, screw, and junction segments, complete with an accurate description of the strain fields these microstructures produce and the resultant energetic interactions experienced by point defects. We show that the effective kinetics for absorbing point defects can vary significantly with the arrangement of the microstructure with a strong dependence on the structure and character of its dislocation content and introduce a surrogate model for sink strength which incorporates these effects. Materials science ; Microstructure ; Dislocation ; Sink (geography) ; Crystallographic defect ; Mechanics ; Condensed matter physics ; Statistical physics ; Composite material ; Physics Nuclear Materials and Properties ; Nuclear materials and radiation effects ; Fusion materials and technologies
Authors: Guillaume Magnin | Jamie Clifton | Franziska Schoenebeck
Source: Angewandte Chemie International Edition (article, 2019-05-22)
Field: Chemistry — Organic Chemistry

A General and Air‐tolerant Strategy to Conjugated Polymers within Seconds under Palladium(I) Dimer Catalysis While current M<sup>0</sup> /M<sup>II</sup> based polymerization strategies largely focus on fine-tuning the catalyst, reagents and conditions for each and every monomer, this report discloses a single method that allows access to a variety of different conjugated polymers within seconds at room temperature. Key to this privileged reactivity is an air- and moisture stable dinuclear Pd<sup>I</sup> catalyst. The method is operationally simple, robust and tolerant to air. Conjugated system ; Catalysis ; Monomer ; Palladium ; Polymer ; Polymerization ; Reagent ; Dimer ; Materials science ; Reactivity (psychology) ; Polymer chemistry ; Nanotechnology ; Chemical engineering ; Combinatorial chemistry ; Chemistry ; Organic chemistry Catalytic Cross-Coupling Reactions ; Organoboron and organosilicon chemistry ; Synthetic Organic Chemistry Methods
Authors: Emanuele Sgambitterra | Carmine Maletta | Pietro Magarò | Danilo A. Renzo | Franco Furgiuele | Hüseyin Şehitoğlu
Source: Shape Memory and Superelasticity (article, 2019-08-26)
Field: Materials Science — Materials Chemistry

Effects of Temperature on Fatigue Crack Propagation in Pseudoelastic NiTi Shape Memory Alloys Materials science ; Shape-memory alloy ; Fracture mechanics ; Stress intensity factor ; Nickel titanium ; Crack closure ; Displacement (psychology) ; Digital image correlation ; Structural engineering ; Pseudoelasticity ; Mechanics ; Composite material ; Martensite ; Engineering ; Microstructure Shape Memory Alloy Transformations
Authors: Seref Kaplan | Mehmet Çolak | Halil Hoşgören | Necmettin Pirinççioğlu
Source: ACS Omega (article, 2019-07-18)
Field: Materials Science — Biomaterials

Design of <scp>l</scp>-Lysine-Based Organogelators and Their Applications in Drug Release Processes This work reports on the synthesis of three new l-lysine-based organogelators bis(N<sup>2</sup>-alkanoyl-N<sup>6</sup>-l-lysyl ethylester)oxalylamides, where alkanoyls are lauroyl, myristoyl, and palmitoyl. The gels of these gelators were prepared with high yields in eco-friendly solvents commonly used in cosmetics such as ethyl and isopropyl esters of lauric and myristic acids, liquid paraffin, 1-decanol, and 1,2-propanediol. Fourier transform infrared measurements revealed the involvement of intermolecular hydrogen bonds in the gelation. Scanning electron microscopy images of xerogels indicated different morphologic patterns with regard to the alkanoyl chain length and the solvent employed in their preparation. The gel formation was supported by rheological measurements. Three gels prepared in liquid paraffin were loaded with naproxen (Npx) with a quite high loading capacity (up to 166.6% as percentage of gelator) without gel disruption. The release of Npx from the gel matrix into the buffered solution at physiologic pH was evaluated using UV-vis spectroscopy. The results revealed that the release rate of Npx from the organogels significantly retarded with increasing organogelator concentration, whereas it enhanced with increasing Npx concentration. The rate was also found to be pH-dependent; the lower the pH, the lower the rate. Furthermore, molecular dynamic calculations performed on the octamer of myristoyl-bearing gelator (<b>N</b> <sup><b>2</b></sup> <b>M/N</b> <sup><b>6</b></sup> <b>Lys</b>) in 1,2-propanediol provided useful information regarding the structural properties of the gels, which may be of interest to interpret the structure of the gel matrix. Altogether, this work provided valuable outcomes, which may be relevant to the pharmaceutical industry. It may be suggested that l-lysine-based gels have potentials in the delivery of nonsteroidal anti-inflammatory drug molecules. Besides, the release of the drug can be fine-tuned by the correct choice of gelator-solvent combination. Chemistry ; Fourier transform infrared spectroscopy ; Rheology ; Chemical engineering ; Solvent ; Matrix (chemical analysis) ; Hydrogen bond ; Polymer chemistry ; Organic chemistry ; Chromatography ; Molecule ; Materials science Supramolecular Self-Assembly in Materials ; Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research
Authors: Stefan Kaiser | Christoph Geffert | Monika Mazik
Source: European Journal of Organic Chemistry (article, 2019-10-22)
Field: Chemistry — Organic Chemistry

Purine Unit as a Building Block of Artificial Receptors Designed for the Recognition of Carbohydrates 1,3,5‐Substituted 2,4,6‐triethylbenzene derivatives bearing pyridine/pyrimidine and purine units were synthesized and their potential to function as carbohydrate receptors was evaluated. Compounds consisting of 2‐chloro‐9 H (7 H )‐purin‐6‐yl unit have the ability to act both as carbohydrate‐binding agents and as a basis for further functionalisation through the nucleophilic displacement of the chlorine atom. Microwave‐assisted reactions and/or the application of sealed tubes allowed the preparation of derivatives with a varying substituent pattern on the purine ring. The relatively drastic reaction conditions required for the successful functionalisation reflect the unfavorable influence of the bulky C6‐substituent on the nucleophilic substitution at purine C2. Initial binding studies towards carbohydrates showed that the properties of this type of purine‐bearing compounds can be fine‐tuned by the variation of the C2‐substituent of the purine ring and represents a valuable basis for the identification of new structure‐activity relationships. Such findings are of high importance for further developments in the area of molecular recognition of carbohydrates by artificial receptors. Chemistry ; Substituent ; Purine ; Pyrimidine ; Pyridine ; Nucleophile ; Nucleophilic substitution ; Stereochemistry ; Molecular recognition ; Carbohydrate ; Purine metabolism ; Ring (chemistry) ; Combinatorial chemistry ; Molecule ; Organic chemistry ; Enzyme Carbohydrate Chemistry and Synthesis ; DNA and Nucleic Acid Chemistry ; Chemical Synthesis and Analysis
Authors: Yung-Lin Hsieh | Fang-Yi Su | Li‐Kai Tsai | Chien-Chang Huang | Yi-Ling Ko | Li-Wen Su | Kai-Yun Chen | Hsiu-Ming Shih | Chun-Mei Hu | Wen‐Hwa Lee
Source: Cell Reports (article, 2019-11-01)
Field: Chemistry — Organic Chemistry

NPGPx-Mediated Adaptation to Oxidative Stress Protects Motor Neurons from Degeneration in Aging by Directly Modulating O-GlcNAcase Amyotrophic lateral sclerosis (ALS), the most common motor neuron disease, usually occurs in middle-aged people. However, the molecular basis of age-related cumulative stress in ALS pathogenesis remains elusive. Here, we found that mice deficient in NPGPx (GPx7), an oxidative stress sensor, develop ALS-like phenotypes, including paralysis, muscle denervation, and motor neurons loss. Unlike normal spinal motor neurons that exhibit elevated O-GlcNAcylation against age-dependent oxidative stress, NPGPx-deficient spinal motor neurons fail to boost O-GlcNAcylation and exacerbate ROS accumulation, leading to cell death. Mechanistically, stress-activated NPGPx inhibits O-GlcNAcase (OGA) through disulfide bonding to fine-tune global O-GlcNAcylation. Pharmacological inhibition of OGA rescues spinal motor neuron loss in aged NPGPx-deficient mice. Furthermore, expression of NPGPx in ALS patients is significantly lower than in unaffected adults. These results suggest that NPGPx modulates O-GlcNAcylation by inhibiting OGA to cope with age-dependent oxidative stress and protect motor neurons from degeneration, providing a potential therapeutic axis for ALS. Amyotrophic lateral sclerosis ; Oxidative stress ; Motor neuron ; Neurodegeneration ; Neuroscience ; Denervation ; Pathogenesis ; Biology ; Internal medicine ; Chemistry ; Endocrinology ; Medicine ; Spinal cord ; Disease Carbohydrate Chemistry and Synthesis ; Lysosomal Storage Disorders Research ; Amyotrophic Lateral Sclerosis Research
Authors: Clément Delacou | Il Jeon | Keigo Otsuka | Taiki Inoue | Anton S. Anisimov | T. Fujii | Esko I. Kauppinen | Shigeo Maruyama | Yutaka Matsuo
Source: InfoMat (article, 2019-10-20)
Field: Materials Science — Materials Chemistry

Investigation of charge interaction between fullerene derivatives and single‐walled carbon nanotubes Abstract The charge interaction and corresponding doping effect between single‐walled carbon nanotubes (SWNTs) and various fullerene derivatives, namely, C 60 , phenyl‐C 61 ‐butyric acid methyl ester (PC 61 BM), methano‐indenefullerene (MIF), 1′,1″,4′,4″‐tetrahydrodi[1,4]methanonaphthaleno[5,6]fullerene (ICBA), 1,4‐bis(dimethylphenylsilylmethyl)[60]fullerene (SIMEF‐1), and dimethyl(orthoanisyl) silylmethyl(dimethylphenylsilylmethyl)[60]fullerene (SIMEF‐2), are investigated. A variety of analytical techniques, including field‐effect transistors (FETs) made of horizontally aligned arrays of SWNTs, is used as a means of investigation. Data from different measurements have to be used to obtain a concrete evaluation for the fullerene‐applied SWNTs. The data collectively points toward the conclusion that fullerenes with high molecular orbital energy levels, namely, MIF, SIMEF‐1, SIMEF‐2, and PC 61 BM, induce p ‐type doping, while fullerenes with low molecular orbital energy levels, namely, ICBA and C 60 , induce n ‐type doping on the carbon nanotubes. Nevertheless, the SWNTs retained p ‐type characteristics because n ‐doping induced by the fullerenes are weak compared to the p ‐doping of the water and oxygen on carbon nanotubes. This means that fullerene derivatives have the ability to fine‐tune the energy levels of carbon nanotubes, which can play a crucial role in carbon nanotube‐based electronics, such as solar cells, light‐emitting devices, and FETs. Fullerene ; Carbon nanotube ; Materials science ; Doping ; Fullerene chemistry ; Carbon fibers ; Nanotechnology ; Carbon nanobud ; Nanotube ; Optical properties of carbon nanotubes ; Chemistry ; Organic chemistry ; Optoelectronics ; Composite number ; Composite material Carbon Nanotubes in Composites ; Fullerene Chemistry and Applications ; Graphene research and applications
Authors: Keiji Maruoka
Source: Proceedings of the Japan Academy Series B (article, 2019-01-10)
Field: Chemistry — Organic Chemistry

Design of high-performance chiral phase-transfer catalysts with privileged structures In the end of the 20th century, due to various advantages of organocatalysis including environmental friendliness, operational simplicity, mild reaction conditions, easy recovery etc., had led to its recognition as a powerful strategy for the establishment of practical organic synthetic methods. Over the two decades since then, tremendous effort has been devoted to the design of novel high-performance organocatalysts to realize unprecedented reactions including asymmetric transformations. In this review, our recent results on the rational design of various types of chiral phase-transfer catalysts with privileged structures, and their successful application to a wide variety of asymmetric transformations are described. Rational design ; Simplicity ; Organocatalysis ; Variety (cybernetics) ; Computer science ; Biochemical engineering ; Phase (matter) ; Design elements and principles ; Catalysis ; Nanotechnology ; Enantioselective synthesis ; Process engineering ; Materials science ; Chemistry ; Organic chemistry ; Artificial intelligence ; Engineering ; Physics ; Software engineering Asymmetric Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Reactions
Authors: Saffron J. Bryant | Charl J. Jafta | Rob Atkin | Michael Gradzielski | Gregory G. Warr
Source: Journal of Colloid and Interface Science (article, 2019-01-14)
Field: Chemistry — Organic Chemistry

Catanionic and chain-packing effects on surfactant self-assembly in the ionic liquid ethylammonium nitrate Micelle ; Pulmonary surfactant ; Chemistry ; Aqueous solution ; Ionic liquid ; Chemical engineering ; Cationic polymerization ; Small-angle neutron scattering ; Vesicle ; Critical micelle concentration ; Ionic bonding ; Inorganic chemistry ; Neutron scattering ; Organic chemistry ; Polymer chemistry ; Ion ; Membrane ; Scattering Surfactants and Colloidal Systems ; Ionic liquids properties and applications ; Chemical and Physical Properties in Aqueous Solutions
Authors: Aniruddha Adhikari | Susmita Mondal | Soumendra Darbar | Samir Kumar Pal
Source: BioMolecular Concepts (review, 2019-01-01)
Field: Materials Science — Materials Chemistry

Role of Nanomedicine in Redox Mediated Healing at Molecular Level Nanomedicine, the offspring born from the marriage of nanotechnology and medicine, has already brought momentous advances in the fight against a plethora of unmet diseases from cardiovascular and neurodegenerative to diabetes and cancer. Here, we review a conceptual framework that will provide a basic understanding about the molecular mechanism of action of a therapeutic nanomaterial inside biological milieu. In this review, we highlight how the catalytic nature of a transition metal oxide nanomaterial influences the cellular redox homeostasis, supports the cellular antioxidant defence system and reactivates the reactive oxygen species (ROS) mediated signalling to perform normal cell functions like cell cycle, differentiation, apoptosis, inflammation, toxicity, and protein interactions. With numerous examples, we describe the redox modulatory nature of d-block metal oxide nanomaterials and their biomimetic nanozyme activities to protect the mitochondria, the cellular redox mediator which prevents an organism from various diseases. This knowledge will be useful to design new nanomaterials capable of intracellular redox modulation, which in turn can be effective therapeutic agents for treatment of various unmet diseases that are beyond the ability of modern synthetic medicine. Nanomedicine ; Nanotechnology ; Chemistry ; Mechanism (biology) ; Redox ; Mediator ; Reactive oxygen species ; Cell biology ; Biology ; Materials science ; Biochemistry ; Nanoparticle Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanoparticles: synthesis and applications
Authors: Chiara Cavallari | Michela Brunelli | S. Radescu | Marc Dubois | Nicolas Batisse | G. Vaughan | Henry E. Fischer | Vittoria Pischedda
Source: Carbon (article, 2019-02-18)
Field: Materials Science — Materials Chemistry

Structural and electronic changes in graphite fluorides as a function of fluorination rate: An XRS, PDF and DFT study Fluorine ; Density functional theory ; Raman spectroscopy ; Neutron diffraction ; Graphite ; Electronic structure ; Stoichiometry ; Carbon fibers ; Chemistry ; Materials science ; Core electron ; Crystallography ; Physical chemistry ; Computational chemistry ; Crystal structure ; Electron ; Organic chemistry Graphene research and applications ; Inorganic Fluorides and Related Compounds ; Advancements in Battery Materials
Authors: Takeshi Nanjo | Xuan Zhang | Yusuke Tokuhiro | Yoshiji Takemoto
Source: ACS Catalysis (article, 2019-10-02)
Field: Chemistry — Organic Chemistry

Divergent and Scalable Synthesis of α-Hydroxy/Keto-β-amino Acid Analogues by the Catalytic Enantioselective Addition of Glyoxylate Cyanohydrin to Imines The catalytic enantioselective addition of glyoxylate cyanohydrin to imines to afford α-keto-β-amino acid equivalents is reported. Sterically tuned aminobenzothiadiazine catalysts provided high yields and stereoselectivities (up to 100% yield, 99% ee, >99:1 dr) for both aromatic and aliphatic imines, and the stereodivergent synthesis of both diastereomers was achieved. The optimal catalytic system was scalable, even with a low catalyst loading. The resulting adducts were converted into various chiral building blocks, including β-amino acid analogues, which are important motifs in medicinal chemistry, while maintaining a high enantiomeric excess. Enantioselective synthesis ; Cyanohydrin ; Catalysis ; Chemistry ; Glyoxylate cycle ; Organic chemistry ; Steric effects ; Enantiomeric excess ; Combinatorial chemistry ; Diastereomer Asymmetric Synthesis and Catalysis ; Chemical Synthesis and Analysis ; Asymmetric Hydrogenation and Catalysis