jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Andres F. Suarez-Corredor | Matthäus U. Bäbler | Louise Olsson | Magnus Skoglundh | Björn Westerberg
Source: Industrial & Engineering Chemistry Research (article, 2021-07-19)
Field: Materials Science — Materials Chemistry

Characterization Method for Gas Flow Reactor Experiments—NH<sub>3</sub> Adsorption on Vanadium-Based SCR Catalysts In this study, NH3 adsorption isotherms for a commercial vanadium-based SCR catalyst coated on a monolith substrate were obtained using a gas flow reactor over a wide range of parameters which have not been performed before in a single study. The isotherms were obtained under different conditions, where adsorption temperature, NH3 concentration, water concentration, washcoat loading, and catalyst oxidation state were varied. For this purpose, a systematic data processing method was developed, which characterizes the dispersion and delay effects in the experimental setup using a residence time distribution model, and artifacts such as NH3 adsorbed in the experimental setup and uncertainties in the washcoat loading were removed. As a result, data from different catalyst samples were integrated, and adsorption isotherms with low data spread and well-defined regions were obtained. This allows the identification of the complex nature of the catalyst and dynamics, where multiple types of adsorption sites are present. For instance, the oxidized catalyst has 50% higher NH3 storage capacity compared to the reduced state of the sample. Moreover, water reduces the NH3 storage capacity at high concentrations (5.0%), whereas at low concentration (0.5%), water increases the NH3 adsorption capacity for an oxidized catalyst. The proposed data processing method can be extended for the analysis of further phenomena in catalysts studied using gas flow reactors, complementing current methods and providing information for models with extended validity and lower parameter correlations. Monolith ; Adsorption ; Catalysis ; Vanadium ; Dispersion (optics) ; Chemistry ; Residence time distribution ; Volumetric flow rate ; Residence time (fluid dynamics) ; Chemical engineering ; Analytical Chemistry (journal) ; Inorganic chemistry ; Chromatography ; Thermodynamics ; Mineralogy ; Physical chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Wenich Vattanapuripakorn | Khomson Khannam | Sathapon Sonsupap | Prachakon Kaewkhiaw | Umakorn Tongsantia | Jiradanai Sarasamkan | Bopit Bubphachot
Source: Inventions (article, 2021-09-29)
Field: Materials Science — Materials Chemistry

Advanced Power Generation Using a Nitrogen Turbine Engine Instead of a Conventional Injection Steam Turbine Engine An ever-increasing demand for electrical power and soaring levels of energy consumption around the world have led to an energy crisis. Thus, this paper aims to review the conventional technologies against those of newer developments in electrical power generation such as using nitrogen generators. The nitrogen generator method is most appealing as it is a seemingly free energy already existing in nature. A nitrogen generator with a 5000 (Nm3/h) capacity has the potential to be used to analyze gas composition and the results are compared with the gas composition of a conventional steam turbine, which is used to pressurize 6000 (kWh) injection steam turbines. The magnetic bearing must be installed in both systems to modify all centrifuged systems which reduces all energy consumption in all systems by more than 50%. Artificial intelligence is used with the machine to analyze and control nitrogen gas flow to provide a more precise evaluation resulting in a more efficient technology. It should further be noted that the nitrogen turbine is superior to the steam turbine because it does not require the burning of fossil fuel to generate power. Hence, it is crucial to modify conventional technologies to improve energy sustainability and begin the long task of tackling environmental issues. Steam turbine ; Combined cycle ; Boiler (water heating) ; Electricity generation ; Steam-electric power station ; Automotive engineering ; Turbine ; Process engineering ; Fossil fuel ; Thrust specific fuel consumption ; Environmental science ; Engineering ; Power (physics) ; Mechanical engineering ; Fuel efficiency ; Waste management Catalytic Processes in Materials Science ; Industrial Gas Emission Control ; Catalysts for Methane Reforming
Authors: Martin Weber | Gábor Balázs | A.V. Virovets | Eugenia V. Peresypkina | Manfred Scheer
Source: Molecules (article, 2021-06-26)
Field: Chemistry — Organic Chemistry

Insertion of Phosphenium Ions into a Bicyclo[1.1.0]Tetraphosphabutane Iron Complex By reacting [{Cp‴Fe(CO)<sub>2</sub>}<sub>2</sub>(µ,η<sup>1:1</sup>-P<sub>4</sub>)] (<b>1</b>) with in situ generated phosphenium ions [Ph<sub>2</sub>P][A] ([A]<sup>-</sup> = [OTf]<sup>-</sup> = [O<sub>3</sub>SCF<sub>3</sub>]<sup>-</sup>, [PF<sub>6</sub>]<sup>-</sup>), a mixture of two main products of the composition [{Cp‴Fe(CO)<sub>2</sub>}<sub>2</sub>(µ,η<sup>1:1</sup>-P<sub>5</sub>(C<sub>6</sub>H<sub>5</sub>)<sub>2</sub>)][PF<sub>6</sub>] (<b>2a</b> and <b>3a</b>) could be identified by extensive <sup>31</sup>P NMR spectroscopic studies at 193 K. Compound <b>3a</b> was also characterized by X-ray diffraction analysis, showing the rarely observed bicyclo[2.1.0]pentaphosphapentane unit. At room temperature, the novel compound [{Cp‴Fe}(µ,η<sup>4:1</sup>-P<sub>5</sub>Ph<sub>2</sub>){Cp‴(CO)<sub>2</sub>Fe}][PF<sub>6</sub>] (<b>4</b>) is formed by decarbonylation. Reacting <b>1</b> with in situ generated diphenyl arsenium ions gives short-lived intermediates at 193 K which disproportionate at room temperature into tetraphenyldiarsine and [{Cp‴Fe(CO)<sub>2</sub>}<sub>4</sub>(µ<sub>4</sub>,η<sup>1:1:1:1</sup>-P<sub>8</sub>)][OTf]<sub>2</sub> (<b>5</b>) containing a tetracyclo[3.3.0.0<sup>2,7</sup>.0<sup>3,6</sup>]octaphosphaoctane ligand. Chemistry ; Decarbonylation ; Ion ; Bicyclic molecule ; Ligand (biochemistry) ; In situ ; Crystallography ; Stereochemistry ; Medicinal chemistry ; Organic chemistry ; Receptor ; Catalysis Organometallic Complex Synthesis and Catalysis ; Synthesis and characterization of novel inorganic/organometallic compounds ; Organometallic Compounds Synthesis and Characterization
Authors: M.R. Bache
Source: Metals (article, 2021-09-09)
Field: Materials Science — Materials Chemistry

Titanium Alloys: Processing and Properties The invited review paper to accompany this special issue, authored by Williams and Boyer [...] Titanium ; Titanium alloy ; Materials science ; Metallurgy ; Computer science ; Psychology ; Alloy Titanium Alloys Microstructure and Properties ; Additive Manufacturing Materials and Processes ; Intermetallics and Advanced Alloy Properties
Authors: Yongzhi Dong | Zhimin Liu | Charles Li | Emily Pinter | Alan R. Potts | Tanya Tadey | William Weiser
Source: AAPS Open (article, 2021-09-01)
Field: Chemistry — Spectroscopy

Perspectives in modeling and model validation during analytical quality by design chromatographic method evaluation: a case study Abstract Design of experiments (DOE)-based analytical quality by design (AQbD) method evaluation, development, and validation is gaining momentum and has the potential to create robust chromatographic methods through deeper understanding and control of variability. In this paper, a case study is used to explore the pros, cons, and pitfalls of using various chromatographic responses as modeling targets during a DOE-based AQbD approach. The case study involves evaluation of a reverse phase gradient HPLC method by a modified circumscribed central composite (CCC) response surface DOE. Solid models were produced for most responses and their validation was assessed with graphical and numeric statistics as well as chromatographic mechanistic understanding. The five most relevant responses with valid models were selected for multiple responses method optimization and the final optimized method was chosen based on the Method Operable Design Region (MODR). The final method has a much larger MODR than the original method and is thus more robust. This study showcases how to use AQbD to gain deep method understanding and make informed decisions on method suitability. Discoveries and discussions in this case study may contribute to continuous improvement of AQbD chromatography practices in the pharmaceutical industry. Design of experiments ; Quality by Design ; Computer science ; Central composite design ; Quality (philosophy) ; Response surface methodology ; Design methods ; Model validation ; Biochemical engineering ; Machine learning ; Engineering ; Mathematics ; Statistics ; Data science Analytical Chemistry and Chromatography ; Protein purification and stability ; Optimal Experimental Design Methods
Authors: Jiafeng Ye | Mohammad Salman Yasin | Muztahid Muhammad | Jia Liu | Aleksandr Vinel | Daniel Slvia | Nima Shamsaei | Shuai Shao
Source:  (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Bayesian Process Optimization for Additively Manufactured Nitinol Additively manufactured nitinol enables the design and rapid prototyping of the shape memory alloy with great flexibility and cost-effectiveness in various applications. To achieve high-density fabrication of nitinol, we utilize a Gaussian process-based Bayesian optimization method to efficiently optimize process parameters of the laser beam-powder bed fusion (LB-PBF) process in this work. Specifically, Gaussian process regression is applied to formulate a surrogate model between the critical process parameters (i.e., laser power, scanning speed) and the residual porosity of the nitinol samples. Then Bayesian optimization is integrated to successively explore the design space to search for the optimal process parameters. These two methods are integrated to find the global optimum iteratively. Compared with the traditional trial-and-error methods, the proposed method can quickly find the optimal process parameter for the high-quality nitinol samples, especially with many process parameters, and accelerate the innovations with nitinol in additive manufacturing. Process (computing) ; Bayesian optimization ; Computer science ; Bayesian probability ; Process optimization ; Process engineering ; Materials science ; Artificial intelligence ; Engineering Machine Learning in Materials Science ; Additive Manufacturing Materials and Processes ; Additive Manufacturing and 3D Printing Technologies
Authors: M. Ries | Gunnar Possart | Paul Steinmann | Sebastian Pfaller
Source:  (preprint, 2021-07-07)
Field: Materials Science — Polymers and Plastics

A coupled MD-FE methodology to characterize mechanical interphases in polymeric nanocomposites This contribution introduces an unconventional procedure to characterize spatial profiles of elastic and inelastic properties inside polymer interphases around nanoparticles. Interphases denote those regions in the polymer matrix whose mechanical properties are influenced by the filler surfaces and thus deviate from the bulk properties. They are of particular relevance in case of nano-sized filler particles with a comparatively large surface-to-volume ratio and hence can explain the frequent observation that the overall properties of polymer nanocomposites cannot be determined by classical mixing rules, which only consider the behavior of the individual constituents.Interphase characterization for nanocomposites poses hardly solvable challenges to the experimenter and is still an unsolved problem in many cases. Instead of real experiments, we perform pseudo experiments using our recently developed Capriccio method, which is an MD-FE domain-decomposition tool specifically designed for amorphous polymers. These pseudo-experimental data then serve as input for a typical inverse parameter identification. With this procedure, spatially varying mechanical properties inside the polymer are, for the first time, translated into intuitively understandable profiles of continuum mechanical parameters.As a model material, we employ silica-enforced polystyrene, for which our procedure reveals exponential saturation profiles for Young's modulus and the yield stress inside the interphase, where the former takes about seven times the bulk value at the particle surface and the latter roughly triples. Interestingly, hardening coefficient and Poisson's ratio of the polymer remain nearly constant inside the interphase. Besides gaining insight into the constitutive influence of filler particles, these unexpected and intriguing results also offer interesting explanatory options for the failure behavior of polymer nanocomposites. Materials science ; Interphase ; Polymer ; Nanocomposite ; Polystyrene ; Composite material ; Polymer nanocomposite ; Modulus ; Poisson's ratio ; Hardening (computing) ; Amorphous solid ; Poisson distribution ; Mathematics ; Chemistry ; Crystallography Polymer Nanocomposites and Properties ; Polymer crystallization and properties ; Composite Material Mechanics
Authors: Joseph M. Lukens | Ali Passian
Source: Physical review. A/Physical review, A (article, 2021-11-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Bayesian inference for plasmonic nanometrology We introduce a Bayesian method for the characterization of plasmonic nanoparticles, which is applicable to both near- and far-field problems. Designed to combine data generated from any photon-plasmon interaction experiment with physically motivated theoretical models, our approach leverages state-of-the-art Markov chain Monte Carlo sampling techniques and returns parameter estimates on nanometric scales. Simulated spectral data sets, describing resonant scattering of photons from ellipsoidal and toroidal nanoparticles, are explored as concrete examples of our approach, with the resulting Bayesian estimates showing excellent agreement with the ground truth, even under conditions of high statistical noise. By incorporating Bayes factors into the method as well, we reveal how model selection can determine which one of competing geometric shapes better explains the observed data. Our comprehensive nanometrology procedure can be tailored to a variety of light-particle interaction models, and its reliance on Bayesian inference furnishes automatic uncertainty quantification. In addition to applicability to a host of plasmonic configurations such as nanoparticle dimers, trimers, and array studies, it is proposed that the presented analysis can be extended to the quantum regime, where nonclassical photon statistics may provide additional insight for inference of scatterer properties. Nanometrology ; Markov chain Monte Carlo ; Bayesian inference ; Plasmon ; Bayesian probability ; Statistical physics ; Computer science ; Inference ; Monte Carlo method ; Physics ; Algorithm ; Artificial intelligence ; Mathematics ; Optics ; Statistics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Advanced Fluorescence Microscopy Techniques
Authors: Emiliane Daher | Fernando Gomes de Souza | Viviane Brandão | Jean Carelo
Source: Brazilian Journal of Experimental Design Data Analysis and Inferential Statistics (article, 2021-12-01)
Field: Materials Science — Biomaterials

Poly(lactic acid)-PLA: An Analysis Based on Literature Text Mining The most researched and used biodegradable aliphatic polyester worldwide is poly (lactic acid) - PLA. Due to its inherent properties, PLA is a leading biomaterial for several and numerous applications and the most promising biopolymer capable of replacing conventional petroleum-derived polymers. Besides, PLA is also one of the most promising candidates for new developments in the traditional sectors such as packaging and the automotive industry, in the electronics industry, and the biomedical area. To verify the importance of drug release in the various applications of PLA, a text mining of the last ten years was carried out. The text-mining tool was used to identify this polymer's main applications in the last ten years, allowing us to draw a map year by year based on correlation analysis. Firstly, an analysis was made of the main applications of PLA in scientific research, by searching for "PLA", in the ScienceDirect scientific base (https://www.sciencedirect.com/) and using the online tool Voyant Tools. Some words related to drug release were selected, checking how many times they were mentioned over the years. In this way, it was possible to see which years were the most and least used PLA in drug release. It was not possible to observe a gradual increase or decrease in this polymer's use, for this purpose, over time. The text mining presented here proved to be an efficient and fast way to observe the desired theme. Polyester ; Biopolymer ; Computer science ; Theme (computing) ; Biomaterial ; Automotive industry ; Polymer ; Data science ; Nanotechnology ; Engineering ; Materials science ; World Wide Web ; Chemistry ; Organic chemistry biodegradable polymer synthesis and properties
Authors: Emilia Kaczkowska | Aneta Panuszko | Piotr Bruździak
Source: International Journal of Molecular Sciences (article, 2021-10-28)
Field: Chemistry — Analytical Chemistry

Interactions in Ternary Aqueous Solutions of NMA and Osmolytes—PARAFAC Decomposition of FTIR Spectra Series Intermolecular interactions in aqueous solutions are crucial for virtually all processes in living cells. ATR-FTIR spectroscopy is a technique that allows changes caused by many types of such interactions to be registered; however, binary solutions are sometimes difficult to solve in these terms, while ternary solutions are even more difficult. Here, we present a method of data pretreatment that facilitates the use of the Parallel Factor Analysis (PARAFAC) decomposition of ternary solution spectra into parts that are easier to analyze. Systems of the NMA-water-osmolyte-type were used to test the method and to elucidate information on the interactions between <i>N</i>-Methylacetamide (NMA, a simple peptide model) with stabilizing (trimethylamine <i>N</i>-oxide, glycine, glycine betaine) and destabilizing osmolytes (n-butylurea and tetramethylurea). Systems that contain stabilizers change their vibrational structure to a lesser extent than those with denaturants. Changes in the latter are strong and can be related to the formation of direct NMA-destabilizer interactions. Osmolyte ; Ternary operation ; Tetramethylurea ; Chemistry ; Betaine ; Aqueous solution ; Trimethylamine ; Intermolecular force ; Fourier transform infrared spectroscopy ; Computational chemistry ; Physical chemistry ; Organic chemistry ; Molecule ; Chemical engineering ; Biochemistry ; Computer science ; Solvent Spectroscopy and Chemometric Analyses ; Metabolomics and Mass Spectrometry Studies ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Elanur Aydın Karataş | Kübra BAYINDIRLI | Özlem Özdemir Tozlu | Erdal Sönmez | Süleyman Kerli̇ | Hasan Türkez | Ayşenur Yazıcı
Source: Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi (article, 2021-08-14)
Field: Materials Science — Materials Chemistry

Investigating the Effect of Yttrium Oxide Nanoparticle in U87MG Glioma and PC3 Prostate Cancer: Molecular Approaches Yttrium oxide (Y2O3) nanoparticles have very wide application areas such as biological imaging, photodynamic therapy, the material sciences, in the chemical synthesis of inorganic compounds, additives in plastic, paint, steel, optics, and iron. Potential risks to human health and the environment should be evaluated in a multi-dimensional perspective when developing nanoparticles for those applications. Therefore, in this research, we aimed to investigate changes in gene expression profiles (genes involved in different biological pathways) influenced by commonly Yttrium oxide (Y2O3) nanoparticle in human U87MG glioma and PC3 prostate cancer cell lines in vitro. The study was planned to be carried out in two stages. In the first stage, cell viability and cytotoxicity parameters were studied using 3-(4,5-dimethyl-thiazol-2-yl) 2,5-diphenyltetrazolium bromide and lactate dehydrogenase release assays, respectively, with human U87MG glioma and human PC3 prostate cancer cell cultures. In the second stage, to obtain a clear insight into the molecular events after exposing, we examined the effects of selected Y2O3 nanoparticle on the expression of genes in U87MG and PC3 cell cultures using RT2 Profiler PCR Arrays. Y2O3 nanoparticles have IC20 of 0,18 mg/L and 2,903 mg/L in PC3 and U87MG cell lines, respectively. Y2O3 nanoparticle induced up-regulation of 24 and down-regulation of 22 genes in PC3 cells and up-regulation of 53 and down-regulation of 27 genes in U87MG cells. This study of gene expression profiles affected by nanotoxicity provides critical information for the clinical and environmental applications of Y2O3 nanoparticles. Nanotoxicology ; Nanoparticle ; Cytotoxicity ; Iron oxide nanoparticles ; Glioma ; Prostate cancer ; Cancer cell ; Cell culture ; Cell ; Yttrium ; Chemistry ; Cancer research ; Nanotechnology ; In vitro ; Cancer ; Biophysics ; Materials science ; Biology ; Biochemistry ; Oxide ; Genetics Nanoparticles: synthesis and applications ; Advanced biosensing and bioanalysis techniques ; RNA Interference and Gene Delivery
Authors: Kodjo Nouwade | Sana Tfaili | Pierre Chaminade
Source: Analytical and Bioanalytical Chemistry (article, 2021-09-02)
Field: Chemistry — Spectroscopy

Investigation of stationary phases performance for eicosanoids profiling in RP-HPLC Eicosanoid ; Chemistry ; Chromatography ; High-performance liquid chromatography ; Profiling (computer programming) ; Elution ; Arachidonic acid ; Biochemistry Analytical Chemistry and Chromatography ; Eicosanoids and Hypertension Pharmacology ; Metabolomics and Mass Spectrometry Studies
Authors: Edith Serrano-Blesa | Andrew C.G. Porter | Dennis Lendrem | Costantino Pitzalis | Anne Barton | Achim Treumann | John D. Isaacs
Source: Clinical Proteomics (article, 2021-08-12)
Field: Chemistry — Spectroscopy

Robust optimization of SWATH-MS workflow for human blood serum proteome analysis using a quality by design approach Using design of experiments permits identification of a robust operating window for SWATH-MS. The method gives a good understanding of proteomics assays and greater data-driven confidence in SWATH-MS performance. Computer science ; Workflow ; Proteomics ; Reproducibility ; Identification (biology) ; Proteome ; Bioinformatics ; Biology ; Chromatography ; Chemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Pauliina Rajala | Dong-Qiang Cheng | Stuart A. Rice | Federico M. Lauro
Source: Research Square (preprint, 2021-11-01)
Field: Materials Science — Materials Chemistry

Sulfate-dependant microbially induced corrosion of mild steel in the deep-sea: a 10-year microbiome study Corrosion ; Sulfate ; Sulfate-reducing bacteria ; Microbiome ; Metallurgy ; Environmental chemistry ; Environmental science ; Oceanography ; Geology ; Materials science ; Chemistry ; Biology ; Bioinformatics Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Building materials and conservation