jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Adeyinka Sikiru Yusuff | Lekan Taofeek Popoola | Esther O. Babatunde
Source: Applied Water Science (article, 2019-05-23)
Field: Chemistry — Inorganic Chemistry

Adsorption of cadmium ion from aqueous solutions by copper-based metal organic framework: equilibrium modeling and kinetic studies In the present study, the adsorption behavior of copper-based metal organic framework (Cu-MOF) in the removal of cadmium ion (Cd 2+ ) from aqueous solution was investigated. The Cu-MOF prepared by solvothermal method was characterized by BET, FTIR, SEM and EDX techniques. Effect of adsorption parameters such as initial Cd 2+ concentration (20-100 mg/L), contact time (20-60 min) and adsorbent dosage (0.1-0.5 g) on the removal efficiency and equilibrium adsorption capacity was investigated at fixed pH and temperature. The results obtained from the batch mode adsorption studies revealed that at initial Cd 2+ concentration of 20 mg/L, contact time of 60 min and adsorbent dosage of 0.5 g, the removal efficiency and equilibrium adsorption capacity of Cd 2+ from the process were 98.62% and 1.9724 mg/g, respectively. The experimental data were evaluated by Langmuir and Freundlich isotherm models. The data fitted well with the Langmuir isotherm, and monolayer adsorption capacity of the Cu-MOF was 219.05 mg/g. The kinetic data were analyzed by using pseudo-first-order, pseudo-second-order and intraparticle diffusion models. The kinetic studies showed that pseudo-second-order model exhibited high correlation coefficients for all the initial Cd 2+ concentrations studied, thus indicating that the theoretical amount of Cd 2+ adsorbed agreed to the experimental values of Cd 2+ adsorbed. Adsorption ; Freundlich equation ; Aqueous solution ; Langmuir ; Chemistry ; Copper ; Langmuir adsorption model ; Cadmium ; Monolayer ; Metal ions in aqueous solution ; Diffusion ; Inorganic chemistry ; Metal ; Thermodynamics ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Lindert van Biert | Milinko Godjevac | Klaas Visser | P.V. Aravind
Source: Applied Energy (article, 2019-05-13)
Field: Materials Science — Materials Chemistry

Dynamic modelling of a direct internal reforming solid oxide fuel cell stack based on single cell experiments Direct internal reforming enables optimal heat integration and reduced complexity in solid oxide fuel cell (SOFC) systems, but thermal stresses induced by the increased temperature gradients may inflict damage to the stack. Therefore, the development of adequate control strategies requires models that can accurately predict the temperature profiles in the stack. A 1D dynamic modelling platform is developed in this study, and used to simulate SOFCs in both single cell and stack configurations. The single cell model is used to validate power law and Hougen-Watson reforming kinetics derived from experiments in previous work. The stack model, based on the same type of cells, accounts for heat transfer in the inactive area and to the environment, and is validated with data reported by the manufacturer. The reforming kinetics are then implemented in the stack model to simulate operation with direct internal reforming. Although there are differences between the temperature profiles predicted by the two kinetic models, both are more realistic than assuming chemical equilibrium. The results highlight the need to identify rate limiting steps for the reforming and hydrogen oxidation reactions on anodes of functional SOFC assemblies. The modelling approach can be used to study off-design conditions, transient operation and system integration, as well as to develop adequate energy management and control strategies. Stack (abstract data type) ; Solid oxide fuel cell ; Work (physics) ; Heat transfer ; Anode ; Hydrogen ; Nuclear engineering ; Process engineering ; Mechanical engineering ; Materials science ; Engineering ; Computer science ; Thermodynamics ; Chemistry ; Electrode Advancements in Solid Oxide Fuel Cells ; Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Nathan Youngblood | Carlos Rı́os | Emanuele Gemo | Johannes Feldmann | Zengguang Cheng | Anna Baldycheva | Wolfram H. P. Pernice | C. David Wright | Harish Bhaskaran
Source: Advanced Functional Materials (article, 2019-01-25)
Field: Materials Science — Materials Chemistry

Tunable Volatility of Ge<sub>2</sub>Sb<sub>2</sub>Te<sub>5</sub> in Integrated Photonics Abstract The operation of a single class of optical materials in both a volatile and nonvolatile manner is becoming increasingly important in many applications. This is particularly true in the newly emerging field of photonic neuromorphic computing, where it is desirable to have both volatile (short‐term transient) and nonvolatile (long‐term static) memory operation, for instance, to mimic the behavior of biological neurons and synapses. The search for such materials thus far have focused on phase change materials where typically two different types are required for the two different operational regimes. In this paper, a tunable volatile/nonvolatile response is demonstrated in a photonic phase‐change memory cell based on the commonly employed nonvolatile material Ge 2 Sb 2 Te 5 (GST). A time‐dependent, multiphysics simulation framework is developed to corroborate the experimental results, allowing us to spatially resolve the recrystallization dynamics within the memory cell. It is then demonstrated that this unique approach to photonic memory enables both data storage with tunable volatility and detection of coincident events between two pulse trains on an integrated chip. Finally, improved efficiency and all‐optical routing with controlled volatility are demonstrated in a ring resonator. These crucial results show that volatility is intrinsically tunable in normally nonvolatile GST which can be used in both regimes interchangeably. Non-volatile memory ; Materials science ; Photonics ; Volatility (finance) ; Neuromorphic engineering ; Optoelectronics ; Multiphysics ; Nanotechnology ; Computer science ; Physics Phase-change materials and chalcogenides ; Optical and Acousto-Optic Technologies ; Nonlinear Optical Materials Studies
Authors: Seong Beom Ahn | Samridhi Sharma | Abidali Mohamedali | Sadia Mahboob | William Redmond | Dana Pascovici | Jemma Wu | Thiri Zaw | Subash Adhikari | Vineet Vaibhav | Edouard C. Nice | Mark S. Baker
Source: Clinical Proteomics (article, 2019-08-28)
Field: Chemistry — Spectroscopy

Potential early clinical stage colorectal cancer diagnosis using a proteomics blood test panel MS-based proteomics in combination with ultradepletion strategies have an immense potential of identifying diagnostic protein biosignature. Medicine ; Colorectal cancer ; Proteomics ; Colonoscopy ; Population ; Oncology ; Internal medicine ; Concordance ; Blood proteins ; Stage (stratigraphy) ; Cancer ; Bioinformatics ; Biology Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Mass Spectrometry Techniques and Applications
Authors: J. P. Hirth | Greg Hirth | Jian Wang
Source: Proceedings of the National Academy of Sciences (article, 2019-12-17)
Field: Materials Science — Materials Chemistry

Disclinations and disconnections in minerals and metals A different type of defect, the coherency disclination, is added to disclination types. Disconnections that include disclination content are considered. A criterion is suggested to distinguish disconnections with dislocation content from those with disclination content. Electron microscopy reveals unit disconnections in a low albite grain boundary, defects important in grain boundary sliding. Disconnections of varying step heights are displayed and shown to define both deformed and recovered structures. Geology ; Geochemistry ; Earth science X-ray Diffraction in Crystallography ; Microstructure and mechanical properties ; High-pressure geophysics and materials
Authors: Kathiravan Murugesan | Zhihong Wei | Vishwas G. Chandrashekhar | Helfried Neumann | Anke Spannenberg | Haijun Jiao | Matthias Beller | Rajenahally V. Jagadeesh
Source: Nature Communications (article, 2019-11-29)
Field: Chemistry — Inorganic Chemistry

Homogeneous cobalt-catalyzed reductive amination for synthesis of functionalized primary amines The development of earth abundant 3d metal-based catalysts continues to be an important goal of chemical research. In particular, the design of base metal complexes for reductive amination to produce primary amines remains as challenging. Here, we report the combination of cobalt and linear-triphos (bis(2-diphenylphosphinoethyl)phenylphosphine) as the molecularly-defined non-noble metal catalyst for the synthesis of linear and branched benzylic, heterocyclic and aliphatic primary amines from carbonyl compounds, gaseous ammonia and hydrogen in good to excellent yields. Noteworthy, this cobalt catalyst exhibits high selectivity and as a result the -NH<sub>2</sub> moiety is introduced in functionalized and structurally diverse molecules. An inner-sphere mechanism on the basis of the mono-cationic [triphos-CoH]<sup>+</sup> complex as active catalyst is proposed and supported with density functional theory computation on the doublet state potential free energy surface and H<sub>2</sub> metathesis is found as the rate-determining step. Triphos ; Catalysis ; Cobalt ; Amination ; Reductive amination ; Chemistry ; Combinatorial chemistry ; Cationic polymerization ; Homogeneous catalysis ; Moiety ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Analysis ; Carbon dioxide utilization in catalysis
Authors: Jesús Mosquera | Yuan Zhao | Hee‐Jeong Jang | Nuli Xie | Chuanlai Xu | Nicholas A. Kotov | Luis M. Liz‐Marzán
Source: Advanced Functional Materials (article, 2019-05-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonic Nanoparticles with Supramolecular Recognition Abstract Even after more than two decades of intense studies, the research on self‐assembly processes involving supramolecular interactions between nanoparticles (NPs) is continuously expanding. Plasmonic NPs have attracted particular attention due to strong optical, electrical, biological, and catalytic effects they are accompanied with. Surface plasmon resonance characteristics of plasmonic NPs and their assemblies enable fine‐tuning of these effects with unprecedented dynamic range. In turn, the uniquely high polarizability of plasmonic nanostructures and related optical effects exemplified by surface‐enhanced Raman scattering and red–blue color changes give rise to their application to biosensing. Since supramolecular interactions are ubiquitous in nature, scientists have found a spectrum of biomimetic properties of individual and assembled NPs that can be regulated by the layer of surface ligands coating all NPs. This paradigm has given rise to multiple studies from the design of molecular containers and enzyme‐like catalysts to chiroplasmonic assemblies. Computational and theoretical advances in plasmonic effects for geometrically complex structures have made possible the nanoscale engineering of NPs, assemblies, and supramolecular complexes with biomolecules. It is anticipated that further studies in this area will be expanded toward chiral catalysis, environmental monitoring, disease diagnosis, and therapy. Plasmon ; Materials science ; Nanotechnology ; Supramolecular chemistry ; Nanoparticle ; Biomolecule ; Surface plasmon resonance ; Biosensor ; Plasmonic nanoparticles ; Raman scattering ; Nanostructure ; Polarizability ; Nanoscopic scale ; Raman spectroscopy ; Optoelectronics ; Molecule ; Chemistry ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Junjie Hao | Haochen Liu | Jun Miao | Rui Lü | Ziming Zhou | Bingxin Zhao | Bin Xie | Jiaji Cheng | Kai Wang | Marie‐Hélène Delville
Source: Scientific Reports (article, 2019-08-19)
Field: Materials Science — Materials Chemistry

A facile route to synthesize CdSe/ZnS thick-shell quantum dots with precisely controlled green emission properties: towards QDs based LED applications In recent, the quantum yield (QY) and stability of green quantum dots (QDs) have been significantly improved. However, most of the progresses were achieved by using alloyed QDs, and the control of green emission QDs still remains challenging. Herein, we report a novel method for synthesizing thick-shell structure quantum dots (TSQDs) with saturated green-emitting where tri-n-octylphosphine (TOP) was used as both ligand and solvent to extract the redundant ions from the QDs surface and remove the lattice imperfections before any surface inorganic layer-by-layer coating. The as-prepared TSQDs demonstrate enhanced luminescent properties including high QY reaching up to 75%, full width at half maximum (FWHM) remaining close to 26 nm and tunable precise emission properties (532 nm), which can be utilized to perform 91% of the International Telecommunication Union (ITU) Recommendation BT. 2020 (Rec. 2020) for high definition and color gamut displays. Quantum dot ; Quantum yield ; Full width at half maximum ; Luminescence ; Materials science ; Nanocrystal ; Optoelectronics ; Nanotechnology ; Fluorescence ; Optics ; Physics Quantum Dots Synthesis And Properties ; Nanocluster Synthesis and Applications ; Carbon and Quantum Dots Applications
Authors: Sara M. A. Pinto | Vanessa A. Tomé | Mário J. F. Calvete | M. Margarida C. A. Castro | Éva Tóth | Carlos F. G. C. Geraldes
Source: Coordination Chemistry Reviews (article, 2019-04-05)
Field: Materials Science — Materials Chemistry

Metal-based redox-responsive MRI contrast agents Redox ; Chemistry ; Magnetic resonance imaging ; Metal ions in aqueous solution ; Metal ; In vivo ; Nanotechnology ; Ligand (biochemistry) ; Molecular imaging ; Lanthanide ; Ion ; Biochemistry ; Inorganic chemistry ; Receptor ; Materials science ; Radiology Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Electron Spin Resonance Studies
Authors: Fatema Tuz Zohora | M. Ziaur Rahman | Ngoc Hieu Tran | Lei Xin | Baozhen Shan | Ming Li
Source: Scientific Reports (article, 2019-11-20)
Field: Chemistry — Spectroscopy

DeepIso: A Deep Learning Model for Peptide Feature Detection from LC-MS map Liquid chromatography with tandem mass spectrometry (LC-MS/MS) based quantitative proteomics provides the relative different protein abundance in healthy and disease-afflicted patients, which offers the information for molecular interactions, signaling pathways, and biomarker identification to serve the drug discovery and clinical research. Typical analysis workflow begins with the peptide feature detection and intensity calculation from LC-MS map. We are the first to propose a deep learning based model, DeepIso, that combines recent advances in Convolutional Neural Network (CNN) and Recurrent Neural Network (RNN) to detect peptide features of different charge states, as well as, estimate their intensity. Existing tools are designed with limited engineered features and domain-specific parameters, which are hardly updated despite a huge amount of new coming proteomic data. On the other hand, DeepIso consisting of two separate deep learning based modules, learns multiple levels of representation of high dimensional data itself through many layers of neurons, and adaptable to newly acquired data. The peptide feature list reported by our model matches with 97.43% of high quality MS/MS identifications in a benchmark dataset, which is higher than the matching produced by several widely used tools. Our results demonstrate that novel deep learning tools are desirable to advance the state-of-the-art in protein identification and quantification. Computer science ; Deep learning ; Convolutional neural network ; Benchmark (surveying) ; Artificial intelligence ; Biomarker discovery ; Workflow ; Pattern recognition (psychology) ; Feature (linguistics) ; Identification (biology) ; Machine learning ; Proteomics ; Tandem mass spectrometry ; Mass spectrometry ; Chemistry ; Database ; Biology Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Machine Learning in Bioinformatics
Authors: Sabrina Moret | Chiara Conchione | Ana Srbinovska | Paolo Lucci
Source: Foods (review, 2019-10-16)
Field: Chemistry — Analytical Chemistry

Microwave-Based Technique for Fast and Reliable Extraction of Organic Contaminants from Food, with a Special Focus on Hydrocarbon Contaminants Due to food complexity and the low amount at which contaminants are usually present in food, their analytical determination can be particularly challenging. Conventional sample preparation methods making use of large solvent volumes and involving intensive sample manipulation can lead to sample contamination or losses of analytes. To overcome the disadvantages of conventional sample preparation, many researchers put their efforts toward the development of rapid and environmental-friendly methods, minimizing solvent consumption. In this context, microwave-assisted-extraction (MAE) has obtained, over the last years, increasing attention from analytical chemists and it has been successfully utilized for the extraction of various contaminants from different foods. In the first part of this review, an updated overview of the microwave-based extraction technique used for rapid and efficient extraction of organic contaminants from food is given. The principle of the technique, a description of available instrumentation, optimization of parameters affecting the extraction yield, as well as integrated techniques for further purification/enrichment prior to the analytical determination, are illustrated. In the second part of the review, the latest applications concerning the use of microwave energy for the determination of hydrocarbon contaminants-namely polycyclic aromatic hydrocarbons (PAHs) and mineral oil hydrocarbons (MOH)-are reported and critically overviewed and future trends are delineated. Contamination ; Extraction (chemistry) ; Environmental science ; Focus (optics) ; Environmental chemistry ; Contaminated food ; Hydrocarbon ; Waste management ; Chemistry ; Chromatography ; Engineering ; Biology ; Organic chemistry Analytical chemistry methods development ; Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies
Authors: Adnan Secic | Matej Krpan | Igor Kuzle
Source: IEEE Access (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Vibro-Acoustic Methods in the Condition Assessment of Power Transformers: A Survey It has been over two decades since the publication of pioneer works about the power transformer diagnostics based on monitoring of their acoustic fingerprints. Since then, there has been great progress in this field and the methods used are as complex as ever. Any unnecessary intervention on a power transformer implies its temporary disconnection from the power grid. The inability to supply electricity to the customer means not only financial loss for the utility but also generates a non-material loss, e.g., the loss of reputation to the customer. Faster, more accurate, more reliable, and less invasive diagnosis is the main reason behind development and improvement in this field. The main goal of this paper is to categorize and review state-of-the art of vibro-acoustic diagnostic methods for power transformers. This paper opens with a brief note about continuous condition monitoring, after which we overview the causes of transformer vibrations as well as the collection and preprocessing of diagnostic data. Then, we review and categorize works related to the acoustic condition assessment of power transformers considering both: feature extraction in the time, frequency, time-frequency domain, and mathematical modeling and system identification of dynamic systems. Computer science ; Transformer ; Reliability engineering ; Electrical engineering ; Engineering ; Voltage High voltage insulation and dielectric phenomena ; Acoustic Wave Phenomena Research ; Vibration and Dynamic Analysis
Authors: Wei Bai | Ping Yang | Jie Huang | Dingbo Chen | Jingjing Zhang | Zhaojian Zhang | Junbo Yang | Bing Xu
Source: Scientific Reports (article, 2019-03-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Near-infrared tunable metalens based on phase change material Ge2Sb2Te5 Metasurfaces draw everyone's attention because they can precisely control the phase, amplitude and polarization of emergent light to achieve light field control in recent years. As one of the most practicable devices among the many applications of metasurface, metalens can extremely reduce the size as well as complexity of optical systems and realizes the higher optical quality compared with conventional lens. So it will be very potential to use metalens in integration systems to reaching higher integration and efficiency. In addition, dynamic control is always desirable in optical systems. In this work, we firstly design a near-infrared tunable metalens treating phase change materials as the meta-atoms which makes the tunable metalens become more compact. At designed wavelength of 1.55 μm, the focusing efficiency of our amorphous metalens is more than 16 times of the efficiency when it works at crystalline state, and its focal length can stay almost unchanged when the GST state is switched. The broadband performance of the metalens is also confirmed. This work may bring some good opportunities for the revolution of the next generation tunable integrated optics. Broadband ; Phase control ; Phase change ; Polarization (electrochemistry) ; Infrared ; Optoelectronics ; Materials science ; Optics ; Wavelength ; Phase (matter) ; Lens (geology) ; Computer science ; Physics ; Engineering physics ; Chemistry Metamaterials and Metasurfaces Applications ; Optical Wireless Communication Technologies ; Advanced Antenna and Metasurface Technologies
Authors: Yanhong Wu | Minhua Su | Jiawei Chen | Zuopeng Xu | Jiafeng Tang | Xiangyang Chang | Diyun Chen
Source: Dyes and Pigments (article, 2019-05-31)
Field: Materials Science — Materials Chemistry

Superior adsorption of methyl orange by h-MoS2 microspheres: Isotherm, kinetics, and thermodynamic studies Adsorption ; Freundlich equation ; Kinetics ; Methyl orange ; Chemistry ; Molybdenum disulfide ; Langmuir ; Langmuir adsorption model ; Chemical engineering ; Materials science ; Thermodynamics ; Organic chemistry ; Catalysis ; Metallurgy ; Photocatalysis 2D Materials and Applications ; Advanced Photocatalysis Techniques ; Gas Sensing Nanomaterials and Sensors