jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Łukasz Laskowski | Magdalena Laskowska | Neus Vilà | Mateusz Schabikowski | Alain Walcarius
Source: Molecules (review, 2019-06-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mesoporous Silica-Based Materials for Electronics-Oriented Applications Electronics, and nanoelectronics in particular, represent one of the most promising branches of technology. The search for novel and more efficient materials seems to be natural here. Thus far, silicon-based devices have been monopolizing this domain. Indeed, it is justified since it allows for significant miniaturization of electronic elements by their densification in integrated circuits. Nevertheless, silicon has some restrictions. Since this material is applied in the bulk form, the miniaturization limit seems to be already reached. Moreover, smaller silicon-based elements (mainly processors) need much more energy and generate significantly more heat than their larger counterparts. In our opinion, the future belongs to nanostructured materials where a proper structure is obtained by means of bottom-up nanotechnology. A great example of a material utilizing nanostructuring is mesoporous silica, which, due to its outstanding properties, can find numerous applications in electronic devices. This focused review is devoted to the application of porous silica-based materials in electronics. We guide the reader through the development and most crucial findings of porous silica from its first synthesis in 1992 to the present. The article describes constant struggle of researchers to find better solutions to supercapacitors, lower the <i>k</i> value or redox-active hybrids while maintaining robust mechanical properties. Finally, the last section refers to ultra-modern applications of silica such as molecular artificial neural networks or super-dense magnetic memory storage. Electronics ; Nanotechnology ; Miniaturization ; Nanoelectronics ; Mesoporous material ; Supercapacitor ; Materials science ; Porous silicon ; Silicon ; Mesoporous silica ; Transistor ; Computer science ; Engineering physics ; Electrical engineering ; Capacitance ; Engineering ; Electrode ; Optoelectronics ; Physics ; Chemistry Supercapacitor Materials and Fabrication ; Mesoporous Materials and Catalysis ; Polyoxometalates: Synthesis and Applications
Authors: Sean I. Hwang | Nicholas G. Franconi | Michael A. Rothfuss | Kara Bocan | Long Bian | David L. White | Seth C. Burkert | Raymond W. Euler | Brett J. Sopher | Miranda L. Vinay | Ervin Sejdić | Alexander Star
Source: ACS Sensors (article, 2019-07-19)
Field: Materials Science — Materials Chemistry

Tetrahydrocannabinol Detection Using Semiconductor-Enriched Single-Walled Carbon Nanotube Chemiresistors Semiconductor-enriched single-walled carbon nanotubes (s-SWCNTs) have potential for application as a chemiresistor for the detection of breath compounds, including tetrahydrocannabinol (THC), the main psychoactive compound found in the marijuana plant. Herein we show that chemiresistor devices fabricated from s-SWCNT ink using dielectrophoresis can be incorporated into a hand-held breathalyzer with sensitivity toward THC generated from a bubbler containing analytical standard in ethanol and a heated sample evaporator that releases compounds from steel wool. The steel wool was used to capture THC from exhaled marijuana smoke. The generation of the THC from the bubbler and heated breath sample chamber was confirmed using ultraviolet-visible absorption spectroscopy and mass spectrometry, respectively. Enhanced selectivity toward THC over more volatile breath components such as CO<sub>2</sub>, water, ethanol, methanol, and acetone was achieved by delaying the sensor reading to allow for the desorption of these compounds from the chemiresistor surface. Additionally, machine learning algorithms were utilized to improve the selective detection of THC with better accuracy at increasing quantities of THC delivered to the chemiresistor. Carbon nanotube ; Nanotechnology ; Materials science ; Semiconductor ; Compound semiconductor ; Optoelectronics Carbon Nanotubes in Composites ; Electrochemical sensors and biosensors ; Neuroscience and Neural Engineering
Authors: Dawei Sun | Haiyan Cen | Haiyong Weng | Liang Wan | Alwaseela Abdalla | Ahmed Islam ElManawy | Yueming Zhu | Nan Zhao | Haowei Fu | Juan Tang | Xiaolong Li | Hongkun Zheng | Qingyao Shu | Fei Liu | Yong He
Source: Plant Methods (article, 2019-05-23)
Field: Chemistry — Analytical Chemistry

Using hyperspectral analysis as a potential high throughput phenotyping tool in GWAS for protein content of rice quality This study combined hyperspectral technology and GWAS analysis to dissect PC of rice seeds, which was high throughput and proven to be able to apply to GWAS as a new phenotyping tool. It provided a new means to phenotype one of the important biochemical traits for the determination of rice quality that could be used for genetic studies. Phenomics ; Computational biology ; Genomics ; Biology ; Genome-wide association study ; Hyperspectral imaging ; KEGG ; Genetics ; Gene ; Genome ; Genotype ; Single-nucleotide polymorphism ; Computer science ; Transcriptome ; Artificial intelligence Spectroscopy and Chemometric Analyses ; GABA and Rice Research ; Identification and Quantification in Food
Authors: Y. Yasuda | Yuta Hidaka | Koichi Mayumi | Takeshi Yamada | Kazushi Fujimoto | Susumu Okazaki | Hideaki Yokoyama | Kohzo Ito
Source: Journal of the American Chemical Society (article, 2019-05-15)
Field: Chemistry — Organic Chemistry

Molecular Dynamics of Polyrotaxane in Solution Investigated by Quasi-Elastic Neutron Scattering and Molecular Dynamics Simulation: Sliding Motion of Rings on Polymer In this study, we investigated the molecular dynamics of polyrotaxane (PR), composed of α-cyclodextrins (CDs) and a poly(ethylene glycol) (PEG) axial chain, in solution by means of quasi-elastic neutron scattering (QENS) measurements and full-atomistic molecular dynamics (MD) simulations. From QENS experiments, we estimated the diffusion coefficients of CD and PEG monomers in PR, which are in quantitative agreement with those obtained by MD simulations. By analyzing the simulation results, we succeeded, for the first time, in observing and quantifying the sliding motion of CD along a PEG chain. The diffusion coefficient for the sliding motion is almost 6 times lower than that of the translational diffusion of CD in PR at room temperature. The retardation of the sliding motion is caused by the energy barrier on PEG produced by molecular interactions between CD and PEG. We propose a simple equation to describe the diffusion coefficient of the sliding dynamics in PR by combining the Einstein-Stokes diffusion model and a one-dimensional jump diffusion model. This work provides a general strategy for the molecular designs to control the sliding motion in PR. Molecular dynamics ; Chemistry ; Diffusion ; Work (physics) ; Neutron scattering ; Ethylene glycol ; PEG ratio ; Dynamics (music) ; Chemical physics ; Thermodynamics ; Scattering ; Computational chemistry ; Physics ; Optics ; Organic chemistry Supramolecular Chemistry and Complexes ; Enhanced Oil Recovery Techniques ; Crystallography and molecular interactions
Authors: Ainoa Murcia-Salvador | José Antonio Pellicer | María Isabel Fortea | Vicente M. Gómez‐López | María Isabel Rodríguez‐López | Estrella Núñez‐Delicado | José Antonio Gabaldón
Source: Polymers (article, 2019-06-05)
Field: Chemistry — Analytical Chemistry

Adsorption of Direct Blue 78 Using Chitosan and Cyclodextrins as Adsorbents The dyeing industry is one of the most polluting in the world. The adsorption of dyes by polymeric matrixes can be used to minimize the discharge of dyes into the environment. In the present study, chitosan-NaOH and β-cyclodextrin-epichlorohydrin polymers were used to remove the dye Direct Blue 78 from a wastewater model. To understand the adsorption behavior of Direct Blue 78 onto the polymers, adsorption rate and maximum adsorption capacity were calculated using kinetic tests and isotherm curves respectively. The kinetic data and mechanism of the adsorption process were analyzed by three models and the equilibrium data by three adsorption isotherms; also the different thermodynamic parameters were calculated. Results showed that the adsorption process follows pseudo-second-order kinetics in both polymers and the Langmuir isotherm best-fitted data for chitosan-NaOH polymer and the Freundlich isotherm for the β-CDs-EPI polymer. The adsorption process is exothermic in both cases and spontaneous for the β-CDs-EPI polymer to a certain temperature and not spontaneous for the chitosan-NaOH polymer and β-CDs-EPI polymer at higher temperatures. The complementary action of an advanced oxidation process eliminated >99% of the dye from water. The coupled process seems to be suitable for reducing the environmental impact of the dyeing industry. Adsorption ; Chitosan ; Chemical engineering ; Chemistry ; Materials science ; Nuclear chemistry ; Organic chemistry Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal ; Water Quality Monitoring and Analysis
Authors: Ahmed A. Al‐Amiery | Taghried A. Salman | Khalida F. Al‐Azawi | Lina M. Shaker | Abdul Amir H. Kadhum | Mohd Sobri Takriff
Source: International Journal of Low-Carbon Technologies (article, 2019-12-03)
Field: Materials Science — Materials Chemistry

Quantum chemical elucidation on corrosion inhibition efficiency of Schiff base: DFT investigations supported by weight loss and SEM techniques Abstract The corrosion inhibition of Schiff base, namely 2-((2-hydroxy-5-methoxybenzylidene)amino)pyridine (HMAP), for mild steel (MS) in a 1 M hydrochloric acid environment was investigated by means of weight loss and scanning electron microscopy techniques. Quantum chemical calculation based on density functional theory (DFT) was carried out on HMAP. Results illustrated that HMAP is a superior inhibitor for the corrosion of MS in 1.0M hydrochloric acid environment, and inhibition efficiency is higher than 90.0% at 0.5 g/L HMAP. Inhibition performance increases with regard to concentration increase and inhibition performance decreases when raising temperature. Adsorption of the inhibitor on the MS surface followed Langmuir adsorption isotherm and the value of the free energy of adsorption; ΔGads indicated that the adsorption of HMAP was a physisorption/chemisorption process. The DFT refers to perfect correlation with methodological inhibition performance. Physisorption ; Chemisorption ; Adsorption ; Hydrochloric acid ; Density functional theory ; Schiff base ; Chemistry ; Corrosion ; Pyridine ; Langmuir adsorption model ; Corrosion inhibitor ; Inorganic chemistry ; Nuclear chemistry ; Physical chemistry ; Computational chemistry ; Organic chemistry ; Stereochemistry Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Bhagwat Prasad | Brahim Achour | Per Artursson | Cornelis E. C. A. Hop | Yurong Lai | Philip C. Smith | Jill Barber | Jacek R. Wiśniewski | Daniel S. Spellman | Yasuo Uchida | Michael Zientek | Jashvant D. Unadkat | Amin Rostami‐Hodjegan
Source: Clinical Pharmacology & Therapeutics (article, 2019-06-08)
Field: Chemistry — Spectroscopy

Toward a Consensus on Applying Quantitative Liquid Chromatography‐Tandem Mass Spectrometry Proteomics in Translational Pharmacology Research: A White Paper Quantitative translation of information on drug absorption, disposition, receptor engagement, and drug-drug interactions from bench to bedside requires models informed by physiological parameters that link in vitro studies to in vivo outcomes. To predict in vivo outcomes, biochemical data from experimental systems are routinely scaled using protein quantity in these systems and relevant tissues. Although several laboratories have generated useful quantitative proteomic data using state-of-the-art mass spectrometry, no harmonized guidelines exit for sample analysis and data integration to in vivo translation practices. To address this gap, a workshop was held on September 27 and 28, 2018, in Cambridge, MA, with 100 experts attending from academia, the pharmaceutical industry, and regulators. Various aspects of quantitative proteomics and its applications in translational pharmacology were debated. A summary of discussions and best practices identified by this expert panel are presented in this "White Paper" alongside unresolved issues that were outlined for future debates. Proteomics ; Computational biology ; Data science ; Translational research ; White paper ; In vivo ; Pharmacology ; Computer science ; Chemistry ; Medicine ; Biology ; Political science ; Biotechnology ; Biochemistry ; Pathology Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Source: DSpace@MIT (Massachusetts Institute of Technology) (article, 2019-07-01)
Field: Materials Science — Materials Chemistry

The materials science procedural text corpus: Annotating materials synthesis procedures with shallow semantic structures © 2019 Association for Computational Linguistics Materials science literature contains millions of materials synthesis procedures described in unstructured natural language text. Large-scale analysis of these synthesis procedures would facilitate deeper scientific understanding of materials synthesis and enable automated synthesis planning. Such analysis requires extracting structured representations of synthesis procedures from the raw text as a first step. To facilitate the training and evaluation of synthesis extraction models, we introduce a dataset of 230 synthesis procedures annotated by domain experts with labeled graphs that express the semantics of the synthesis sentences. The nodes in this graph are synthesis operations and their typed arguments, and labeled edges specify relations between the nodes. We describe this new resource in detail and highlight some specific challenges to annotating scientific text with shallow semantic structure. We make the corpus available to the community to promote further research and development of scientific information extraction systems. Computer science ; Natural language processing ; Information retrieval ; World Wide Web ; Artificial intelligence Machine Learning in Materials Science ; Natural Language Processing Techniques ; Topic Modeling
Authors: Sandra Jesus | Mélanie Schmutz | Claudia Som | Gerrit Borchard | Peter Wick | Olga Borges
Source: Frontiers in Bioengineering and Biotechnology (review, 2019-10-23)
Field: Materials Science — Biomaterials

Hazard Assessment of Polymeric Nanobiomaterials for Drug Delivery: What Can We Learn From Literature So Far The physicochemical properties of nanobiomaterials, such as their small size and high surface area ratio, make them attractive, novel drug-carriers, with increased cellular interaction and increased permeation through several biological barriers. However, these same properties hinder any extrapolation of knowledge from the toxicity of their raw material. Though, as suggested by the Safe-by-Design (SbD) concept, the hazard assessment should be the starting point for the formulation development. This may enable us to select the most promising candidates of polymeric nanobiomaterials for safe drug-delivery in an early phase of innovation. Nowadays the majority of reports on polymeric nanomaterials are focused in optimizing the nanocarrier features, such as size, physical stability and drug loading efficacy, and in performing preliminary cytocompatibility testing and proving effectiveness of the drug loaded formulation, using the most diverse cell lines. Toxicological studies exploring the biological effects of the polymeric nanomaterials, particularly regarding immune system interaction are often disregarded. The objective of this review is to illustrate what is known about the biological effects of polymeric nanomaterials and to see if trends in toxicity and general links between physicochemical properties of nanobiomaterials and their effects may be derived. For that, data on chitosan, polylactic acid (PLA), polyhydroxyalkanoate (PHA), poly(lactic-co-glycolic acid) (PLGA) and policaprolactone (PCL) nanomaterials will be evaluated regarding acute and repeated dose toxicity, inflammation, oxidative stress, genotoxicity, toxicity on reproduction and hemocompatibility. We further intend to identify the analytical and biological tests described in the literature used to assess polymeric nanomaterials toxicity, to evaluate and interpret the available results and to expose the obstacles and challenges related to the nanomaterial testing. At the present time, considering all the information collected, the hazard assessment and thus also the SbD of polymeric nanomaterials is still dependent on a case-by-case evaluation. The identified obstacles prevent the identification of toxicity trends and the generation of an assertive toxicity database. In the future, <i>in vitro</i> and <i>in vivo</i> harmonized toxicity studies using unloaded polymeric nanomaterials, extensively characterized regarding their intrinsic and extrinsic properties should allow to generate such database. Such a database would enable us to apply the SbD approach more efficiently. Drug delivery ; Hazard ; Computer science ; Nanotechnology ; Chemistry ; Materials science biodegradable polymer synthesis and properties ; Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery
Authors: Patxi Garra | Céline Dietlin | Fabrice Morlet‐Savary | Frédéric Dumur | Didier Gigmès | Jean‐Pierre Fouassier | Jacques Lalevée
Source: Progress in Polymer Science (article, 2019-05-03)
Field: Chemistry — Organic Chemistry

Redox two-component initiated free radical and cationic polymerizations: Concepts, reactions and applications Redox ; Cationic polymerization ; Oxidizing agent ; Polymerization ; Radical polymerization ; Chemistry ; Polymer ; Materials science ; Polymer chemistry ; Polymer science ; Photochemistry ; Organic chemistry Photopolymerization techniques and applications ; Advanced Polymer Synthesis and Characterization ; Photochromic and Fluorescence Chemistry
Authors: Hailong Che | Jan C. M. van Hest
Source: ChemNanoMat (article, 2019-05-28)
Field: Chemistry — Organic Chemistry

Adaptive Polymersome Nanoreactors Abstract Adaptive polymersome systems have gained much interest in a wide variety of research fields, ranging from cell mimics to nanomedicine, because of their high stability, tunable shape and size. Furthermore, polymersomes can be effectively transformed into nanoreactors via the incorporation of catalytic species. By employing polymersomes which are adaptive in structure and function the features of polymersome nanoreactors can be even further extended. In this review, we focus on recent impressive developments of smart polymersomes as functional nanoreactors with an emphasis on the type of adaptivity that is installed, which includes intrinsic permeability, stimuli‐responsiveness and self‐adaptivity. Moreover, particular attention is given to the utility of polymersome nanoreactors in vitro and in vivo, which paves the next step forward towards the engineering of artificial organelles as therapeutic materials. Polymersome ; Nanoreactor ; Nanomedicine ; Nanotechnology ; Materials science ; Nanoparticle ; Copolymer ; Amphiphile ; Polymer Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies ; Nanoparticle-Based Drug Delivery
Authors: Ming Hui Chua | Kwok Wei Shah | Hui Zhou | Jianwei Xu
Source: Molecules (review, 2019-07-25)
Field: Chemistry — Spectroscopy

Recent Advances in Aggregation-Induced Emission Chemosensors for Anion Sensing The discovery of the aggregation-induced emission (AIE) phenomenon in the early 2000s not only has overcome persistent challenges caused by traditional aggregation-caused quenching (ACQ), but also has brought about new opportunities for the development of useful functional molecules. Through the years, AIE luminogens (AIEgens) have been widely studied for applications in the areas of biomedical and biological sensing, chemosensing, optoelectronics, and stimuli responsive materials. Particularly in the application of chemosensing, a myriad of novel AIE-based sensors has been developed to detect different neutral molecular, cationic and anionic species, with a rapid detection time, high sensitivity and high selectivity by monitoring fluorescence changes. This review thus summarises the recent development of AIE-based chemosensors for the detection of anionic species, including halides and halide-containing anions, cyanides, and sulphur-, phosphorus- and nitrogen- containing anions, as well as a few other anionic species, such as citrate, lactate and anionic surfactants. Cationic polymerization ; Chemistry ; Aggregation-induced emission ; Fluorescence ; Halide ; Quenching (fluorescence) ; Combinatorial chemistry ; Nanotechnology ; Molecule ; Photochemistry ; Materials science ; Inorganic chemistry ; Organic chemistry Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques
Authors: Tamara L. Akentjew | Claudia Terraza | Cristián Suazo | Jekaterina Maksimcuka | Camila A. Wilkens | Francisco Vargas | Gabriela Zavala | Macarena Ocaña | Javier Enrione | Claudio García‐Herrera | Loreto M. Valenzuela | Jonny J. Blaker | Maroun Khoury | Juan Pablo Acevedo
Source: Nature Communications (article, 2019-07-15)
Field: Materials Science — Biomaterials

Rapid fabrication of reinforced and cell-laden vascular grafts structurally inspired by human coronary arteries Design strategies for small diameter vascular grafts are converging toward native-inspired tissue engineered grafts. A new automated technology is presented that combines a dip-spinning methodology for depositioning concentric cell-laden hydrogel layers, with an adapted solution blow spinning (SBS) device for intercalated placement of aligned reinforcement nanofibres. This additive manufacture approach allows the assembly of bio-inspired structural configurations of concentric cell patterns with fibres at specific angles and wavy arrangements. The middle and outer layers were tuned to structurally mimic the media and adventitia layers of native arteries, enabling the fabrication of small bore grafts that exhibit the J-shape mechanical response and compliance of human coronary arteries. This scalable automated system can fabricate cellularized multilayer grafts within 30 min. Grafts were evaluated by hemocompatibility studies and a preliminary in vivo carotid rabbit model. The dip-spinning-SBS technology generates constructs with native mechanical properties and cell-derived biological activities, critical for clinical bypass applications. Fabrication ; Adventitia ; Biomedical engineering ; Materials science ; Spinning ; Tissue engineering ; Nanotechnology ; Coronary arteries ; Artery ; Composite material ; Anatomy ; Surgery ; Medicine Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; 3D Printing in Biomedical Research