jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Erdogan Guk | V. Venkatesan | Yunus Sayan | Lisa Jackson | Jung‐Sik Kim
Source: Scientific Reports (article, 2019-02-15)
Field: Materials Science — Materials Chemistry

Spring Based Connection of External Wires to a Thin Film Temperature Sensor Integrated Inside a Solid Oxide Fuel Cell Thermal management of SOFCs (solid oxide fuel cell) is important for helping to minimise high temperature-related performance losses and maximising cell/stack lifetime. Thin film sensor technology is proposed as an excellent candidate to measure the cell temperature during operation due to its negligible mass, minimal disturbance to normal operation and higher temporal and spatial resolutions. However, the effective application of such sensors in SOFC systems is a challenging endeavour and predicated on incorporating the external wire attachments to complete the electrical circuit. This is because of the high sensitivity of SOFC materials to any interference to operation, limited available space and harsh operating conditions. In this paper, a new concept of packaging external wire attachments to the thin film sensor is described to enable the integration of the sensor in the SOFC system. Temperature measurements have been monitored under OCV and operating condition with the thin film sensor directly from SOFC cathode surface via proposed spring-based wire connection, from room temperature to SOFC operating temperature. The impact of the parameters including contact resistance (Rc) between sensor pads and attached wire on monitored temperature has also been analysed with the contribution of conductive paste. High temporal and spatial resolutions have been obtained with the implemented sensor. Spring (device) ; Solid oxide fuel cell ; Connection (principal bundle) ; Materials science ; Oxide ; Thin film ; Composite material ; Nanotechnology ; Optoelectronics ; Computer science ; Mechanical engineering ; Chemistry ; Engineering ; Metallurgy ; Electrode Advancements in Solid Oxide Fuel Cells ; Advanced Sensor Technologies Research ; Electronic and Structural Properties of Oxides
Authors: Sai Xu | Huazhong Lu | Christopher Ference | Qianqian Zhang
Source: Applied Sciences (article, 2019-09-09)
Field: Chemistry — Analytical Chemistry

Visible/near Infrared Reflection Spectrometer and Electronic Nose Data Fusion as an Accuracy Improvement Method for Portable Total Soluble Solid Content Detection of Orange The visible/near infrared (VIS/NIR) spectrometer and electronic nose (E-nose) are two commonly used portable and nondestructive detection apparatuses which have a promising application for the quick acquisition of fruit’s internal quality in both the orchard and market. However, the accuracy of these instruments is sometimes unsatisfactory, especially for thick peeled fruit like the ‘Aiyuan 38’ orange, which was investigated in this research. The objective of this research was to find a method to improve the accuracy for the detection of an orange’s total soluble solid content (TSS) using a VIS/NIR spectrometer and E-nose. Different spectrum detection positions and conventional feature extraction methods are compared to get the optimal data fusion parameters. The detection model was then built up based on the obtained fusion data under the optimal parameters. Partial least squares regression (PLSR) and mutual information theory (MIT) were applied for feature extraction, and PLSR and principal component analysis (PCA)-back propagation neural network (BPNN) were applied for modeling and detection. PLSR results showed that the sampling reflection spectrum at the position of the calyx results in a better orange TSS detection than other sampling positions. For VIS/NIR reflection spectrum feature extraction, PLSR and MIT results showed that the optimal data process + feature extraction method is Savitzky-Golay + 763 features, when their mutual information values between the feature and TSS value were larger than 0.74. For E-nose feature extraction, PLSR and MIT results showed that the combined feature (combination of 75 s value, average value, average of differential value, integral value, and maximum value) is the optimal feature extraction method, and all features are retained for modeling. The PLSR detection ability of orange TSS based on fusion data is better than the single detection method, with the detection ability of the single detection methods being unsatisfactory. PCA-BPNN has better orange TSS detection ability than PLSR. The R2, RMSE, and slope from the calibration set for PCA-BPNN detection were 0.9695, 0.1895, and 0.9665, respectively, and from the validation set for PCA-BPNN detection were 0.8872, 0.4709, and 1.0871, respectively, indicating that this method can detect orange TSS efficiently. Artificial intelligence ; Spectrometer ; Electronic nose ; Principal component analysis ; Partial least squares regression ; Pattern recognition (psychology) ; Orange (colour) ; Feature extraction ; Computer science ; Mathematics ; Analytical Chemistry (journal) ; Chemistry ; Optics ; Chromatography ; Physics ; Statistics ; Food science Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Water Quality Monitoring and Analysis
Authors: Chuang Li | Kenli Li | Keqin Li | Feng Lin
Source: BMC Bioinformatics (article, 2019-07-17)
Field: Chemistry — Spectroscopy

MCtandem: an efficient tool for large-scale peptide identification on many integrated core (MIC) architecture For fair comparisons, we first set up experiments and verified the 28 fold times speedup on a single MIC against the original CPU-based implementation. We then execute the MCtandem for a very large dataset on an MIC cluster (a component of the Tianhe-2 supercomputer) and achieved much higher scalability than in a benchmark MapReduce-based programs, MR-Tandem. MCtandem is an open-source software tool implemented in C++. The source code and the parameter settings are available at https://github.com/LogicZY/MCtandem . Computational biology ; Identification (biology) ; Scale (ratio) ; DNA microarray ; Computer science ; Core (optical fiber) ; Biology ; Computer architecture ; Genetics ; Geography ; Cartography ; Gene ; Gene expression ; Ecology Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Machine Learning in Bioinformatics
Authors: Roberto Menichetti | Tristan Bereau
Source: Molecular Physics (article, 2019-04-07)
Field: Chemistry — Physical and Theoretical Chemistry

Revisiting the Meyer-Overton rule for drug-membrane permeabilities Assessing the permeation rate of drug-like molecules across a lipid membrane is of paramount importance for pharmaceutical applications. While the Meyer-Overton rule relates the permeability coefficient to a few thermodynamic properties, its accuracy is limited by the homogeneity assumption. In this work, we extract an analogous relation for the permeation of a small solute through a lipid bilayer. This is obtained by systematically screening a subset of chemical space by means of high-throughput coarse-grained simulations, and relying on the accurate inhomogeneous solubility-diffusion model (ISDM). We connect the permeability coefficient of a compound to two molecular descriptors: partitioning free-energy and acid dissociation constant. In the ISDM the permeability is a functional of the potential of mean force. We discuss how–and when–combining together these profiles for a large variety of compounds can result in a smooth dependence of the permeability on the molecular descriptors. We focus on acidic molecules: for weak acids, the permeability largely depends on the main free-energy differences of the problem, which directly link to our molecular descriptors. For strong acids, the multivalued nature of the permeability requires to introduce a third variable, characterising the amphiphilicity of the small molecule. Abbreviations: CG: coarse-grained; HTCG: high-throughput coarse-grained; PMF: potential of mean force; ISDM: inhomogeneous solubility-diffusion model; DOPC: 1; 2-Dioleoyl-sn-glycero-3-phosphocholine. Permeation ; Chemistry ; Solubility ; Lipid bilayer ; Permeability (electromagnetism) ; Membrane ; Partition coefficient ; Lipophilicity ; Molecular descriptor ; Membrane permeability ; Dissociation (chemistry) ; Molecular dynamics ; Bilayer ; Potential of mean force ; Molecule ; Dissociation constant ; Thermodynamics ; Computational chemistry ; Chromatography ; Stereochemistry ; Organic chemistry ; Quantitative structure–activity relationship ; Physics Crystallography and molecular interactions ; Analytical Chemistry and Chromatography ; Lipid Membrane Structure and Behavior
Authors: Beata Szczepanik | Nina Rędzia | Laura Frydel | P. M. Słomkiewicz | A. Kolbus | Katarzyna Styszko | Tadeusz Dziok | Bogdan Samojeden
Source: Materials (article, 2019-11-14)
Field: Materials Science — Biomaterials

Synthesis and Characterization of Halloysite/Carbon Nanocomposites for Enhanced NSAIDs Adsorption from Water The adsorption of ketoprofen, naproxen, and diclofenac (non-steroidal anti-inflammatory drugs, NSAIDs) on halloysite/carbon nanocomposites and non-modified halloysite were investigated in this work. Halloysite/carbon nanocomposites were obtained through liquid phase impregnation and carbonization using halloysite as the template and saccharose as the carbon precursor. Scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier-transform infrared spectrometry (FT-IR), and low-temperature nitrogen adsorption method were employed to study the morphological and structural changes of the halloysite/carbon nanocomposites. The effects of contact time, initial concentration of adsorbates, pH of solution, and mass of adsorbent on the adsorption were studied. Adsorption mechanism was found to fit pseudo-second-order and intra-particle diffusion models. The obtained experimental adsorption data were well represented by the Langmuir multi-center adsorption model. Adsorption ability of halloysite/carbon nanocomposites was much higher for all the studied NSAIDs in comparison to non-modified halloysite. Optimized chemical structures of ketoprofen, naproxen, and diclofenac obtained by Density Functional Theory (DFT) calculation showed that charge distributions of these adsorbate molecules and their ions can be helpful to explain the details of adsorption mechanism of NSAIDs on halloysite/carbon nanocomposites. Halloysite ; Adsorption ; Nanocomposite ; Materials science ; Chemical engineering ; Carbonization ; Fourier transform infrared spectroscopy ; Langmuir adsorption model ; Carbon fibers ; Langmuir ; Chemistry ; Inorganic chemistry ; Organic chemistry ; Composite material ; Composite number Clay minerals and soil interactions ; Pharmacological Effects and Toxicity Studies ; Iron oxide chemistry and applications
Authors: Xiangling Zhang | Jingtian Gao | Yu Lei | Zhouying Xu | Shibin Xia | Yinghe Jiang | Jing Cheng
Source: RSC Advances (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Phosphorus removal and mechanisms by Zn-layered double hydroxide (Zn-LDHs)-modified zeolite substrates in a constructed rapid infiltration system This work presents novel materials, ZnFe-LDHs-modified (Zn<sup>2+</sup> : Fe<sup>3+</sup> molar ratio of 2 : 1 and 3 : 1) and ZnAl-LDHs-modified (Zn<sup>2+</sup> : Al<sup>3+</sup> molar ratio of 2 : 1 and 3 : 1) zeolites, which were synthesized under alkaline conditions <i>via</i> a co-precipitation method and coated <i>in situ</i> on original zeolites. The as-prepared LDHs-modified zeolites were used as substrates for a constructed rapid infiltration system (CRIS) to conduct purification experiments to investigate the phosphorus removal performance of all types of zeolites. The experimental results showed that the phosphorus removal rates of the Zn-LDHs-modified zeolites reached over 80%, which are superior to that of the original zeolites. Furthermore, isothermal adsorption and adsorption kinetic experiments were conducted to explore the adsorption mechanisms. The theoretical maximumadsorption capacities were efficiently enhanced owing to the Zn-LDHs coating strategy. Especially, that of the ZnFe-LDHs-modified (3 : 1) zeolites reached 434.78 mg kg<sup>-1</sup>, which is much higher than that of the original zeolites. Meanwhile, according to the fitting results of the adsorption kinetics experiments, it was found that the predominant adsorption type of the original zeolites was converted from intrinsically weak physical adsorption into more stable chemical adsorption by the Zn-LDHs coating. Furthermore, high-throughput sequencing was also exerted to uncover the phosphorus removal mechanism by microorganisms. The obtained results indicate that the relative abundance of <i>Pseudomonas</i> and <i>Dechloromonas</i>, which are closely related to phosphorus removal, effectively increased. Overall, the Zn-LDHs-modified zeolites improved the phosphorus removal performance efficiently and sustainably when applied in CRIS. Adsorption ; Zeolite ; Layered double hydroxides ; Chemistry ; Phosphorus ; Inorganic chemistry ; Coating ; Chemical engineering ; Isothermal process ; Hydroxide ; Catalysis ; Nuclear chemistry ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Phosphorus and nutrient management ; Nanomaterials for catalytic reactions
Authors: Dimitra‐Danai Varsou | Antreas Afantitis | Georgia Melagraki | Haralambos Sarimveis
Source: Nanoscale Advances (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Read-across predictions of nanoparticle hazard endpoints: a mathematical optimization approach In the present study, a novel read-across methodology for the prediction of toxicity related end-points of engineered nanomaterials (ENMs) is developed. The proposed method lies in the interface between the two main read-across approaches, namely the analogue and the grouping methods, and can employ a single criterion or multiple criteria for defining similarities among ENMs. The main advantage of the proposed method is that there is no need of defining a prior read-across hypothesis. Based on the formulation and the solution of a mathematical optimization problem, the method searches over a space of alternative hypotheses, and determines the one providing the most accurate read-across predictions. The procedure is automated and only two parameters are user-defined: the balance between the level of predictive accuracy and the number of predicted samples, and the similarity criteria, which define the neighbors of a target ENM. Hazard ; Nanoparticle ; Computer science ; Nanotechnology ; Materials science ; Chemistry Nanoparticles: synthesis and applications ; Computational Drug Discovery Methods ; Chemistry and Chemical Engineering
Authors: Daniela Pinheiro | Marta Piñeiro | João Pina | Pedro Brandão | Adelino M. Galvão | J. Sérgio Seixas de Melo
Source: Dyes and Pigments (article, 2019-12-12)
Field: Chemistry — Organic Chemistry

Tryptanthrin from indigo: Synthesis, excited state deactivation routes and efficient singlet oxygen sensitization Intersystem crossing ; Photochemistry ; Quantum yield ; Chemistry ; Excited state ; Singlet oxygen ; Triplet state ; Ultrafast laser spectroscopy ; Time-dependent density functional theory ; Fluorescence ; Singlet fission ; Yield (engineering) ; Singlet state ; Density functional theory ; Oxygen ; Computational chemistry ; Materials science ; Atomic physics ; Molecule ; Organic chemistry ; Spectroscopy Quinazolinone synthesis and applications ; Synthesis and Biological Evaluation ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Jingsen Yan | Zeqing Wang | E Yongsheng | Fengwei He | Danfeng Zhang | Qingyin Wu
Source: RSC Advances (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Catalytic synthesis of chloroacetates with thermoregulated ionic liquids based on vanadium-substituted polyoxometalate A series of polyoxometalate-based ionic liquid (POM-IL) catalysts with functional sulfonic acid groups, [TEAPS]<sub>3+<i>n</i></sub> PW<sub>12-<i>n</i></sub> V <sub><i>n</i></sub> O<sub>40</sub> (<i>n</i> = 1, 2, 3) were synthesized and characterized by nuclear magnetic resonance spectroscopy (NMR), Fourier transform infrared spectrophotometry (FT-IR), UV-Vis spectrophotometry (UV), potentiometric titration and thermogravimetry-differential scanning calorimetry (TG-DSC). The catalytic ability and reusability of the POM-IL catalysts were evaluated on esterification of chloroacetic acid and <i>n</i>-amyl alcohol. The optimum reaction conditions, 0.2 g of the catalyst amount, 10 mL of water carrier, 140 °C of reaction temperature, and 1.2/1 of the molar ratio of alcohol/acid, were obtained by an orthogonal test. [TEAPS]<sub>5</sub>PW<sub>10</sub>V<sub>2</sub>O<sub>40</sub> was found to be the best active catalyst with an esterification rate of 98.75% and could be reused five times without significant decrease in activity. The ionic liquid acted as a temperature-responsive catalyst, forming a homogeneous mixture with the reactants at reaction temperature, and could be precipitated and separated from products when the reaction ends at ambient temperature. Therefore, an environmentally friendly and highly efficient approach for the synthesis of chloroacetates is provided. Catalysis ; Ionic liquid ; Chemistry ; Polyoxometalate ; Potentiometric titration ; Inorganic chemistry ; Vanadium ; Alcohol ; Spectrophotometry ; Nuclear chemistry ; Chloroacetic acid ; Differential scanning calorimetry ; Fourier transform infrared spectroscopy ; Organic chemistry ; Chemical engineering ; Chromatography Polyoxometalates: Synthesis and Applications ; Chemical Synthesis and Reactions ; Vanadium and Halogenation Chemistry
Authors: Abolfazl Alizadeh Sahraei | Moosa Ayati | Denis Rodrigue | Majid Baniassadi
Source: Computational Materials Science (article, 2019-12-04)
Field: Materials Science — Materials Chemistry

A computational approach to evaluate the nonlinear and noisy DC electrical response in carbon nanotube/polymer nanocomposites near the percolation threshold Materials science ; Carbon nanotube ; Percolation threshold ; Percolation (cognitive psychology) ; Nanocomposite ; Polymer nanocomposite ; Quantum tunnelling ; Resistor ; Percolation theory ; Nonlinear system ; Dielectric ; Conductance ; Electrical resistivity and conductivity ; Electrical resistance and conductance ; Condensed matter physics ; Polymer ; Nanotube ; Composite material ; Voltage ; Conductivity ; Optoelectronics ; Electrical engineering ; Physics Carbon Nanotubes in Composites ; Graphene research and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Tania Limongi | Francesca Susa | Valentina Cauda
Source: Hematology & Medical Oncology (article, 2019-01-01)
Field: Materials Science — Biomaterials

Nanoparticles for hematologic diseases detection and treatment Nanotechnology, as an interdisciplinary science, combines engineering, physics, material sciences, and chemistry with the biomedicine knowhow, trying the management of a wide range of diseases. Nanoparticle-based devices holding tumor imaging, targeting and therapy capabilities are formerly under study. Since conventional hematological therapies are sometimes defined by reduced selectivity, low therapeutic efficacy and many side effects, in this review we discuss the potential advantages of the NPs' use in alternative/combined strategies. In the introduction the basic notion of nanomedicine and nanoparticles' classification are described, while in the main text nanodiagnostics, nanotherapeutics and theranostics solutions coming out from the use of a wide-ranging NPs availability are listed and discussed. Nanomedicine ; Nanotechnology ; Biomedicine ; Nanoparticle ; Computer science ; Materials science ; Bioinformatics ; Biology Nanoparticle-Based Drug Delivery ; Cancer Research and Treatment
Authors: Job Herman Berkhout | HN Aswatha Ram
Source: Indian Journal of Pharmaceutical Education and Research (review, 2019-11-11)
Field: Chemistry — Organic Chemistry

Recent Advancements in Spectrophotometric pKa Determinations: A Review The pKa value is a key feature in Absorption, Distribution, Metabolism and Excretion (ADME) of drugs, thus knowing this value is critical in drug development. In this review, pKa values determined in the past decade, using UV-Vis spectrometry, are discussed. To determine the pKa, four methods were applied; Henderson-Hasselbach, Albert-Serjeant, Bates-Schwarzenbach and Spectrometric titrations. This review will show the value of this aged but well-established technique in the past decade, due to its simplicity, accuracy, cost efficiency and reproducibility. ADME ; BATES ; Titration ; Chemistry ; Analytical Chemistry (journal) ; Drug ; Chromatography ; Medicine ; Pharmacology ; Inorganic chemistry ; Engineering Free Radicals and Antioxidants ; Inorganic and Organometallic Chemistry ; Chemistry and Chemical Engineering
Authors: Meng‐Nan He | Yan Zhao | Yunqi Liu | Dacheng Wei
Source: Chinese Chemical Letters (article, 2019-06-03)
Field: Materials Science — Polymers and Plastics

A 3D printable self-healing composite conductive polymer for sensitive temperature detection Self-healing ; Materials science ; Composite number ; Fabrication ; Nanotechnology ; Electrical conductor ; Composite material ; Conductive polymer ; Polymer ; Carbon black ; Conductivity ; Self-healing material ; 3D printing ; Chemistry Polymer composites and self-healing ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Jun Zhou | Lei Shen | Miguel Dias Costa | Kristin A. Persson | Shyue Ping Ong | Patrick Huck | Yunhao Lu | Xiaoyang Ma | Yuan Ping Feng
Source: arXiv (Cornell University) (preprint, 2019-01-01)
Field: Materials Science — Materials Chemistry

2DMatPedia, An open computational database of two-dimensional materials from top-down and bottom-up approaches Two-dimensional (2D) materials have been a hot research topic in the last decade, due to novel fundamental physics in the reduced dimension and appealing applications. Systematic discovery of functional 2D materials has been the focus of many studies. Here, we present a large dataset of 2D materials, with more than 6,000 monolayer structures, obtained from both top-down and bottom-up discovery procedures. First, we screened all bulk materials in the database of Materials Project for layered structures by a topology-based algorithm, and theoretically exfoliate them into monolayers. Then, we generated new 2D materials by chemical substitution of elements in known 2D materials by others from the same group in the periodic table. The structural, electronic and energetic properties of these 2D materials are consistently calculated, to provide a starting point for further material screening, data mining, data analysis and artificial intelligence applications. We present the details of computational methodology, data record and technical validation of our publicly available data (http://www.2dmatpedia.org/). Top-down and bottom-up design ; Computer science ; Point (geometry) ; Focus (optics) ; Monolayer ; Dimension (graph theory) ; Table (database) ; Periodic table ; Electronic materials ; Data mining ; Nanotechnology ; Materials science ; Physics ; Mathematics ; Geometry 2D Materials and Applications ; Graphene research and applications ; MXene and MAX Phase Materials