jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Olov Holmer | Lars Eriksson
Source: Energies (article, 2022-11-02)
Field: Materials Science — Materials Chemistry

Selective Catalytic Reduction Catalyst Modeling for Control Purposes In markets with strict emission legislations Selective Catalytic Reduction (SCR) has become the industry standard for NOx abatement in heavy-duty vehicles, and therefore modeling and control of these systems are vital. Many SCR catalyst models are available in the literature and in this paper different models are discussed and classified into groups. Two models, based on the two most popular classes for control-oriented models, are implemented and compared with each other, one based on the continuously stirred-tank reactor approximation, and the other on a quasi-static behavior of the gas phase. The results show that assuming a quasi-static behavior of the gas phase in the catalyst gives better results in terms of accuracy and simulation time, especially when it comes to predictions of ammonia slip. Selective catalytic reduction ; NOx ; Catalysis ; Reduction (mathematics) ; Heavy duty ; Slip (aerodynamics) ; Process engineering ; Control (management) ; Phase (matter) ; Ammonia ; Computer science ; Environmental science ; Engineering ; Automotive engineering ; Chemistry ; Mathematics ; Aerospace engineering ; Physical chemistry Catalytic Processes in Materials Science ; Advanced Combustion Engine Technologies ; Industrial Gas Emission Control
Authors: Allyson Li | Rashmi Voleti | Minhee Lee | Dejan Gagoski | Neel H. Shah
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-08-01)
Field: Chemistry — Spectroscopy

High-throughput profiling of sequence recognition by tyrosine kinases and SH2 domains using bacterial peptide display Abstract Tyrosine kinases and SH2 (phosphotyrosine recognition) domains have binding specificities that depend on the amino acid sequence surrounding the target (phospho)tyrosine residue. Although the preferred recognition motifs of many kinases and SH2 domains are known, we lack a quantitative description of sequence specificity that could guide predictions about signaling pathways or be used to design sequences for biomedical applications. Here, we present a platform that combines genetically-encoded peptide libraries and deep sequencing to profile sequence recognition by tyrosine kinases and SH2 domains. We screened several tyrosine kinases against a million-peptide random library and used the resulting profiles to design high-activity sequences. We also screened several kinases against a library containing thousands of human proteome-derived peptides and their naturally-occurring variants. These screens recapitulated independently measured phosphorylation rates and revealed hundreds of phosphosite-proximal mutations that impact phosphosite recognition by tyrosine kinases. We extended this platform to the analysis of SH2 domains and showed that screens could predict relative binding affinities. Finally, we expanded our method to assess the impact of non-canonical and post-translationally modified amino acids on sequence recognition. This specificity profiling platform will shed new light on phosphotyrosine signaling and could readily be adapted to other protein modification/recognition domains. SH2 domain ; Biology ; Tyrosine ; Sequence motif ; Computational biology ; Tyrosine kinase ; Kinase ; Receptor tyrosine kinase ; Phosphorylation ; Proteome ; Peptide sequence ; Human proteome project ; Biochemistry ; Signal transduction ; Gene ; Proteomics Advanced Proteomics Techniques and Applications ; Monoclonal and Polyclonal Antibodies Research ; Chemical Synthesis and Analysis
Authors: Alina Bărbulescu | Cristian Ștefan Dumitriu
Source: Sensors (article, 2022-01-30)
Field: Materials Science — Materials Chemistry

Modeling the Voltage Produced by Ultrasound in Seawater by Stochastic and Artificial Intelligence Methods Experiments have proved that an electrical signal appears in the ultrasonic cavitation field; its properties are influenced by the ultrasound frequency, the liquid type, and liquid characteristics such as density, viscosity, and surface tension. Still, the features of the signals are not entirely known. Therefore, we present the results on modeling the voltage collected in seawater, in ultrasound cavitation produced by a 20 kHz frequency generator, working at 80 W. Comparisons of the Box-Jenkins approaches, with artificial intelligence methods (GRNN) and hybrid (Wavelet-ARIMA and Wavelet-ANN) are provided, using different goodness of fit indicators. It is shown that the last approach gave the best model. Voltage ; Ultrasound ; Wavelet ; Cavitation ; Artificial seawater ; SIGNAL (programming language) ; Waveform ; Seawater ; Ultrasonic sensor ; Acoustics ; Computer science ; Artificial intelligence ; Materials science ; Engineering ; Physics ; Geology ; Electrical engineering Ultrasound and Cavitation Phenomena ; Flow Measurement and Analysis ; Spectroscopy and Chemometric Analyses
Authors: Ariaidny Silva FARIAS | Herick Macedo Santos | André Luiz Ssampaio da SILVA | Vinnícius Henrique Cerqueira da Silva | Rogete Batista e Silva MENDONÇA | Janclei Pereira Coutinho | Ivon Pinheiro Lôbo | Raildo Mota de Jesus
Source: Food Science and Technology (article, 2022-01-01)
Field: Chemistry — Analytical Chemistry

Multivariate approaches applied to optimization of an ultrasound-assisted extraction procedure for determination of essential elements in guarana samples by ICP OES In the present work, a simple and high-throughput analytical procedure based on ultrasound-assisted extraction with diluted acid was proposed for the determination of Ca, Mg, K, P, S, Fe, Cu and Mn in guarana samples using inductively coupled plasma optical emission spectrometry. Two multivariate approaches were employed for optimization of the extraction procedure: mixture and Doehlert designs. The best experimental conditions were established by application of a multi-response function (overall desirability). An extractor medium composed of diluted nitric acid was selected for analytes extraction. Optimized conditions for ultrasound-assisted extraction followed the temperature of 60 °C, sonication time of 10 min and power of 100% applied to the ultrasonic bath. After the analytical validation step, the proposed procedure was successfully employed for determination of essential elements in thirty-three guarana samples from the state of Bahia, Brazil. Mass fractions higher than 0.42% (m m-1) were found for potassium in all analyzed samples. For the other macro-elements, the mass fraction ranged from 514 mg kg-1 (magnesium) to 0.19% m m-1 (calcium). The mass fraction of micro-elements ranged from 5.1 to 91.3 mg kg-1 for cooper and iron, respectively. Extraction (chemistry) ; Sonication ; Chromatography ; Nitric acid ; Analytical Chemistry (journal) ; Extractor ; Chemistry ; Inductively coupled plasma mass spectrometry ; Mass fraction ; Fraction (chemistry) ; Magnesium ; Mass spectrometry ; Potassium ; Analyte ; Materials science ; Inorganic chemistry Analytical chemistry methods development ; Heavy Metals in Plants ; Electrochemical Analysis and Applications
Authors: Andrey V. Blinov | Andrey A. Nagdalyan | Alexey A. Gvozdenko | Alexey B. Golik | Kristina S. Slyadneva | Maxim A. Pirogov
Source: IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENIY KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA (article, 2022-06-01)
Field: Chemistry — Organic Chemistry

STUDY OF THE INFLUENCE OF SYNTHESIS PARAMETERS ON THE AVERAGE HYDRODYNAMIC RADIUS OF VITAMIN E (ALPHA-TOCOPHEROL ACETATE) MICELLES Цель работы – исследование влияния параметров синтеза на средний гидродинамический радиус мицелл витамина E (альфа-токоферол ацетат). Проводили многофакторный эксперимент, включающий три входных параметра и три уровня варьирования. В качестве входных параметров выбраны: температура синтеза (t), концентрация витамина E (С (Е)) и концентрация ПАВ (Tween 80 или Kolliphor HS 15) – С (ПАВ). В качестве выходного параметра рассматривали средний гидродинамический радиус (Rср). В рамках исследования влияния параметров синтеза на средний гидродинамический радиус мицелл витамина E, стабилизированных Kolliphor HS 15, установлено, что при увеличении температуры среды происходит пропорциональный рост среднего гидродинамического радиуса мицелл наноэмульсий витамина E. Зависимость среднего гидродинамического радиуса мицелл наноэмульсий от концентрации витамина Е имеет параболический вид. Зависимость Rср мицелл наноэмульсий витамина E от концентрации Kolliphor HS 15 имеет вид параболы, ветви которой направлены вниз. Оптимальные условия для получения наноэмульсий витамина Е, стабилизированных Kolliphor HS 15, в которых Rср ≤ 100 нм: t = 30 – 35 ˚C, С(Kolliphor HS 15) = 0,05 – 0,15 или 0,45 – 0,55 мг/мл, С(Е) = 0,4 – 0,5 мг/мл. В рамках исследования влияния параметров синтеза на средний гидродинамический радиус мицелл витамина E, стабилизированных Tween 80, установлено, что зависимость выходного параметра Rср от температуры среды и концентрации Tween 80 имеет линейный вид. Наименьший средний гидродинамический радиус мицелл наноэмульсий витамина E, стабилизированных Tween 80, наблюдается в области с С(Tween 80) = 0,4 – 0,5 мг/мл и t = 30 – 35 ˚C, наибольший средний гидродинамический радиус мицелл наноэмульсий витамина E, стабилизированных Tween 80 – в области с С(Tween 80) = 0,1 – 0,2 мг/мл и t = 65 – 70 ˚C. При высоких концентрациях Tween 80 наблюдалось образование образцов с высокой вязкостью (η = 6000 – 8000 сП), что свидетельствует о формировании жидкокристаллических структур. Зависимость Rср мицелл наноэмульсий витамина E от концентрации витамина E имеет вид параболы, ветви которой направлены вниз. Оптимальные условия для получения наноэмульсий витамина Е, стабилизированных Tween 80, с минимальным значением среднего гидродинамического радиуса мицелл: t = 30 – 35 ˚C, С(Tween 80) = 0,4 – 0,5 мг/мл, С(Е) = 0,1 – 0,2 мг/мл и 0,6 – 0,7 мг/мл. Micelle ; Chemistry ; Vitamin E ; Hydrodynamic radius ; Chromatography ; Organic chemistry ; Antioxidant Organic Chemistry Cycloaddition Reactions ; Free Radicals and Antioxidants ; Chemistry and Chemical Engineering
Authors: Adam J. Simpkin | Luc Elliott | Kyle Stevenson | Eugene Krissinel | Daniel J. Rigden | Ronan M. Keegan
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-07-02)
Field: Materials Science — Materials Chemistry

Slice’N’Dice: Maximising the value of predicted models for structural biologists Abstract With the advent of next generation modelling methods, such as AlphaFold2 , structural biologists are increasingly using predicted structures as search models for Molecular Replacement (MR) when experimental structures of homologues are unavailable. Inaccuracy in domain-domain orientations is often a key limitation when using predicted models for MR. Slice’N’Dice is a software package designed to address this issue by first slicing models into distinct structural units and then automatically placing the slices using Phaser . The slicing step can use AlphaFold2 ’s predicted aligned error (PAE), or can operate via a variety of Cα atom clustering algorithms, extending applicability to structures of any origin. The number of splits can be selected by the user. Slice’N’Dice is available in CCP4 8.0 and is currently being adapted for cryo-EM use cases. Dice ; Slicing ; Computer science ; Domain (mathematical analysis) ; Software ; Phaser ; Variety (cybernetics) ; Key (lock) ; Cluster analysis ; Algorithm ; Artificial intelligence ; Programming language ; Engineering ; Mathematics ; Computer graphics (images) ; Geometry Enzyme Structure and Function ; Protein Structure and Dynamics ; Microbial Natural Products and Biosynthesis
Authors: Alfred Kendem Djoumessi | Rodrigue Nicodème Sikame Tagne | Tido Tiwa Stanislas | François Ngapgue | Ebénezer Njeugna
Source: International Journal for Simulation and Multidisciplinary Design Optimization (article, 2022-01-01)
Field: Materials Science — Polymers and Plastics

Optimization of the Young's modulus of woven composite material made by <i>Raphia</i> <i>vinifiera</i> fiber/epoxy This work focuses on the optimal design of the woven fabrics made from Raphia vinifiera , fiber, and their contribution as reinforcing element in the epoxy matrix. The work is done alternately experimentally and theoretically. The woven made of canvas, twill and satin armor are characterized in traction according to the ISO13934-1 standard [1]. A predictive mathematical model of Young's modulus of the woven with the greatest rigidity is established. The woven reinforcement composite made is characterized in traction and bending according to EN ISO 527-5 [2] and NF EN ISO 14125 [3] standards. In order to determine the reinforcement rate which gives the highest young modulus of the material, the gradient method was applied on some prediction equations of Young's modulus of composite material. Then find the prediction equation that best corresponds to the composite made. The results showed that mathematical modeling works corroborates with experimental works. On the woven fabrics the canvas armor has the highest Young's modulus in the warp and weft direction (2.429, 21.164 GPa). Followed by twill (2315, 18 741 GPa) and satin (2184, 18.54 GPa). On the composite, the reinforcement rate from which the material is optimized is 50%. The composite young's moduli in the warp and weft direction resulting from the tensile and bending tests of the composite are respectively (3.644, 7.31 GPa) and (1.802, 4.52). In a nutshell, this work presents the theoretical and experimental aspect of the best material which can be obtained with R. vinifiera fiber with respect to its Young modulus. Composite material ; Epoxy ; Materials science ; Composite number ; Modulus ; Traction (geology) ; Woven fabric ; Young's modulus ; Reinforcement ; Bending ; Composite laminates ; Structural engineering ; Engineering ; Mechanical engineering Textile materials and evaluations ; Natural Fiber Reinforced Composites ; Mechanical Behavior of Composites
Authors: Michael Knight | Benjamin J. Hardy | Glen L. Wheeler | Paul Curnow
Source: Biochimica et Biophysica Acta (BBA) - Biomembranes (article, 2022-09-30)
Field: Materials Science — Biomaterials

Computational modelling of diatom silicic acid transporters predicts a conserved fold with implications for their function and evolution Diatoms are an important group of algae that can produce intricate silicified cell walls (frustules). The complex process of silicification involves a set of enigmatic integral membrane proteins that are thought to actively transport the soluble precursor of biosilica, dissolved silicic acid. Full-length silicic acid transporters are found widely across the diatoms while homologous shorter proteins have now been identified in a range of other organisms. It has been suggested that modern silicic acid transporters arose from the union of such partial sequences. Here, we present a computational study of the silicic acid transporters and related transporter-like sequences to help understand the structure, function and evolution of this class of membrane protein. The AlphaFold software predicts that all of the protein sequences studied here share a common fold in the membrane domain which is entirely different from the predicted folds of non-homologous silicic acid transporters from plants. Substrate docking reveals how conserved polar residues could interact with silicic acid at a central solvent-accessible binding site, consistent with an alternating access mechanism of transport. The structural conservation between these proteins supports a model where modern silicon transporters evolved from smaller ancestral proteins by gene fusion. Silicic acid ; Transporter ; Diatom ; Biology ; Silicic ; Biochemistry ; Docking (animal) ; Protein superfamily ; Chemistry ; Gene ; Botany Diatoms and Algae Research ; Geomagnetism and Paleomagnetism Studies ; Paleontology and Stratigraphy of Fossils
Authors: Jarosław Pawłowski | K. Kutorasiński | Marcin Szewczyk
Source: Scientific Reports (article, 2022-11-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multifrequency nonlinear model of magnetic material with artificial intelligence optimization Magnetic rings are extensively used in power products where they often operate in high frequency and high current conditions, such as for mitigation of excessive voltages in high-power switchgear equipment. We provide a general model of a magnetic ring that reproduces both frequency and current dependencies with the use of artificial intelligence (AI) optimization methods. The model has a form of a lumped element equivalent circuit that is suitable for power system transient studies. A previously published conventional (non-AI) model, which we take as a starting point, gives a good fit of parameters but uneven characteristics as a function of current, which pose numerical instabilities in transient simulations. We first enforce the Langevin function relationship to obtain smooth characteristics of parameters, which reduces the number of parameters and ensures their even characteristics, however, compromises fit quality. We then use AI metaheuristic optimization methods that give a perfect fit for the model in the whole range of frequency up to 100 MHz and current up to saturation, with smooth characteristics of its parameters. Additionally, for such fitted parameters, we show that it is feasible to find a frequency dependence for the magnetic saturation parameter of the Jiles-Atherton (JA) model, thus enabling frequency-dependent JA. Transient (computer programming) ; Nonlinear system ; Computer science ; Metaheuristic ; Equivalent circuit ; Voltage ; Power (physics) ; Control theory (sociology) ; Algorithm ; Physics ; Engineering ; Artificial intelligence ; Electrical engineering Magnetic Properties and Applications ; Electromagnetic Simulation and Numerical Methods ; Lightning and Electromagnetic Phenomena
Authors: Giuseppe Romano | Steven G. Johnson
Source: Structural and Multidisciplinary Optimization (article, 2022-10-01)
Field: Materials Science — Materials Chemistry

Inverse design in nanoscale heat transport via interpolating interfacial phonon transmission Abstract We introduce a methodology for density-based topology optimization of non-Fourier thermal transport in nanostructures, based upon adjoint-based sensitivity analysis of the phonon Boltzmann transport equation (BTE) and a novel material interpolation technique, the “transmission interpolation model” (TIM). The key challenge in BTE optimization is handling the interplay between real- and momentum-resolved material properties. By parameterizing the material density with an interfacial transmission coefficient, TIM is able to recover the hard-wall and no-interface limits, while guaranteeing a smooth transition between void and solid regions. We first use our approach to tailor the effective thermal conductivity tensor of a periodic nanomaterial; then, we maximize classical phonon size effects under constrained diffusive transport, identifying a promising new thermoelectric material design. Our method enables the systematic optimization of materials for heat management and conversion and, more broadly, the design of devices where diffusive transport is not valid. Nanoscopic scale ; Phonon ; Inverse ; Engineering design process ; Transmission (telecommunications) ; Materials science ; Condensed matter physics ; Physics ; Mathematics ; Nanotechnology ; Computer science ; Mechanical engineering ; Geometry ; Engineering Thermal properties of materials ; Composite Material Mechanics ; Topology Optimization in Engineering
Authors: Himangsu Bhaumik | Daniel Hexner
Source: Physical Review Research (article, 2022-12-12)
Field: Materials Science — Materials Chemistry

Loss of material trainability through an unusual transition Disordered elastic networks learn complex responses, with an extensive number of outputs. Above a threshold complexity, training fails through material degradation, which is expressed through the vanishing of a gap in the density of states. Transition (genetics) ; Degradation (telecommunications) ; Statistical physics ; Materials science ; Psychology ; Condensed matter physics ; Physics ; Engineering physics ; Computer science ; Chemistry ; Telecommunications Material Dynamics and Properties ; Theoretical and Computational Physics ; Neural dynamics and brain function
Authors: Mohammad Aiman Mustaffa | Faiz Arith | Nurin Izzati Fauzi Peong | Nurul Rafiqah Jaffar | Evelyn Larwy Linggie | Ahmad Nizamuddin Muhammad Mustafa | Fara Ashikin Ali
Source: Indonesian Journal of Electrical Engineering and Computer Science (article, 2022-01-01)
Field: Chemistry — Analytical Chemistry

Segregation of oil palm fruit ripeness using color sensor Oil palm is an important industry that has contributed to income and support to the economic sector especially for Malaysia and Indonesia. However, most of the equipment in the oil palm industry is still operated manually. This work developed a system to separate bunches of oil palm fruit using color sensors according to maturity level. Fruit color plays a decisive point in determining fruit maturity. Here, a specific threshold point of red green blue (RGB) was obtained for the determination of the maturity level of oil palm fruit. Point values of &amp;lt; 120, 120 &amp;lt; x &amp;lt; 150 and &amp;gt; 150 represent the maturity levels of unripe, under ripe and ripe, respectively. This paper is the first to report the RGB points for use in the development of automated oil palm segregation system in the oil palm plantation industry. Thus, this paper will pave the way in producing an accurate and reliable oil palm separation system, which in turn has a positive effect in reducing human error. In the future, a set of sensors is proposed to detect a bunch of the oil palm fruits. This further can speed up the segregation process and more suitable for adaptation to the industry. Ripeness ; Palm oil ; Palm ; Maturity (psychological) ; Agricultural engineering ; Pulp and paper industry ; Horticulture ; Environmental science ; Agricultural science ; Ripening ; Engineering ; Biology Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Oil Palm Production and Sustainability