jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Philip Berg | George V. Popescu
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-05-14)
Field: Chemistry — Spectroscopy

Baldur: Bayesian hierarchical modeling for label-free proteomics exploiting gamma dependent mean-variance trends Due to its simplicity in sample preparation, label-free quantification has become de facto in proteomics research at the expense of precision. We propose a Bayesian hierarchical decision model to test for differences in means between conditions for proteins, peptides, and post-translation modifications. We introduce a novel Bayesian regression model to characterize local mean-variance trends in the data to describe measurement uncertainty and to estimate the decision model hyperparameters. Our model vastly improves over state-of-the-art methods (Limma-Trend and t-test) in several spike-in datasets by having competitive performance in detecting true positives while showing superiority by greatly reducing false positives. Hyperparameter ; Bayesian probability ; Computer science ; False positive paradox ; Variance (accounting) ; Bayesian hierarchical modeling ; Artificial intelligence ; Machine learning ; Bayesian inference ; Data mining ; Statistics ; Mathematics Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Advanced Biosensing Techniques and Applications
Authors: Peter R. Spackman | Mark A. Spackman | Julian D. Gale
Source: Acta Crystallographica Section A Foundations and Advances (article, 2023-07-07)
Field: Materials Science — Materials Chemistry

How can we use intermolecular interactions in crystals? Lattice energies, predicting crystal growth and more… Intermolecular force ; Materials science ; Lattice (music) ; Crystallography ; Lattice energy ; Chemical physics ; Crystal structure ; Crystal (programming language) ; Condensed matter physics ; Chemistry ; Physics ; Molecule ; Computer science ; Organic chemistry Crystallization and Solubility Studies
Authors: David Richard
Source: arXiv (Cornell University) (preprint, 2023-11-16)
Field: Materials Science — Materials Chemistry

Connecting microscopic and mesoscopic mechanics in model structural glasses We present a novel formalism to characterize elastic heterogeneities in amorphous solids. In particular, we derive high-order strain-energy expansions for pairwise energies under athermal quasistatic dynamics. We then use the presented formalism to study the statistical properties of pairwise expansion coefficients and their link with the statistics of soft, quasilocalized modes, for a wide range of formation histories in both two- and three-dimensional systems. We further exploit the presented framework to access local yield stress maps by performing a non-linear stress-strain expansion within a cavity embedded in a frozen matrix. We show that our "bond micromechanics" compare well with the original "frozen matrix" method, with the caveat of overestimating large stress activations. We additionally show how local yield rules can be used as input for a scalar elasto-plastic model (EPM) to predict the stress response of materials ranging from ductile to brittle. Finally, we highlight some of the limits of simple mesoscale models in capturing the aging dynamics of post-yielding systems. Intriguingly, we observe subdiffusive and diffusive shearband growths for particle-based simulations and EPMs, respectively. Mesoscopic physics ; Micromechanics ; Statistical physics ; Brittleness ; Amorphous solid ; Quasistatic process ; Physics ; Materials science ; Mechanics ; Condensed matter physics ; Thermodynamics ; Composite material ; Chemistry ; Crystallography Material Dynamics and Properties ; Theoretical and Computational Physics ; Glass properties and applications
Authors: Akhlis Rahman Sari Nurhidayat | Nur Akhlis Sarihidaya Laksana | Yurianto Yurianto
Source: Infotekmesin (article, 2023-07-31)
Field: Materials Science — Materials Chemistry

Pengaruh Metode Quenching dan Tempering Terhadap Kekerasan Material Hot rolled Plate (HRP) Steel Hot rolled plate steel as a material to be used for steel armor needs to have the characteristics of a high hardness value. Medium carbon steel as the basic material is quenched at a temperature of 900 oC and tempering is carried out at a temperature of 125 oC and 175 oC with a holding time of 30 minutes. The Ms value is a benchmark for changes in martensite which is influenced by the constituent elements of the material. The use of water as a quench medium changes the structure of austenite to martensite. The martensite structure that occurs increases the optimum hardness value in HRP Steel material. The tempering process carried out above the Ms value causes a decrease in the hardness value. The highest hardness value was obtained in the quenching process with 542 HV which was influenced by the distribution of martensite. The decrease in hardness value occurs due to the tempering process, the average hardness value at temper 125 oC is 524.4 HV and 175 oC is 524 HV.&#x0D; Tempering ; Martensite ; Materials science ; Metallurgy ; Austenite ; Quenching (fluorescence) ; Composite material ; Hardness ; Microstructure Material Selection and Properties ; Aluminum Alloys Composites Properties
Authors: C. Kvande | Chunhan Feng | F. Hébert | G. G. Batrouni | Richard T. Scalettar
Source: arXiv (Cornell University) (preprint, 2023-03-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhancement of Charge Density Wave Correlations in a Holstein Model with an Anharmonic Phonon Potential The Holstein Hamiltonian describes itinerant electrons whose site density couples to local phonon degrees of freedom. In the single site limit, at half-filling, the electron-phonon coupling results in a double well structure for the lattice displacement, favoring empty or doubly occupied sites. In two dimensions, and on a bipartite lattice in $d \geq 2$, an intersite hopping causes these doubly occupied and empty sites to alternate in a charge density wave (CDW) pattern when the temperature is lowered. Because a discrete symmetry is broken, this occurs in a conventional second-order transition at finite $T_{\rm cdw}$. In this paper, we investigate the effect of changing the phonon potential energy to one with an intrinsic double well structure even in the absence of an electron-phonon coupling. While this aids in the initial process of pair formation, the implications for subsequent CDW order are non-trivial. One expects that, when the electron-phonon coupling is too strong, the double wells become deep and the polaron mass large, an effect which reduces $T_{\rm cdw}$. We show here the existence of regions of parameter space where the double well potential, while aiding local pair formation, does so in a way which also substantially enhances long range CDW order. Condensed matter physics ; Phonon ; Physics ; Charge density wave ; Hamiltonian (control theory) ; Anharmonicity ; Lattice (music) ; Polaron ; Electron ; Quantum mechanics ; Superconductivity Organic and Molecular Conductors Research ; Molecular Junctions and Nanostructures ; Quantum and electron transport phenomena
Authors: Dionísio Borsato | Marco Clemente | Heloisa Silva | Nathan Silva | Julia Campos | Eduardo Branco de Sousa | Hágata Cremasco | Karina Gomes Angilelli | Ana Carolina Gomes Mantovani | Rafael Mantovani
Source: Química Nova (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

DIFFUSION STUDY OF NaCl AND KCl AT THE SOLUTION/OLIVE INTERFACE: MATHEMATICAL MODELING USING THE FINITE ELEMENT METHOD AND SELF-ORGANIZING FEATURE MAP (SOFM)-TYPE NEURAL NETWORKS Olive samples were subjected to the salting process in brine containing 1196 mol m-3 of NaCl and 402 mol m-3 of KCl. Samples were collected during 60 h and salt concentration values were determined. With the finite element method (FEM) and the minimization of the errors percentage between the simulated and experimental values, the mass transfer coefficients in the film (hm) were obtained, being 1.0072 × 10-8 and 1.2499 × 10-8 for NaCl and KCl, respectively. The salts concentration at the olive/brine interface was simulated by FEM and analyzed via SOFM. A network with 4 × 4 topology and 10000 training epochs was used. It was observed that the influence of the stationary film formed on the surface of the olives during the salting process depends on the position, the salt involved in the diffusion and that the concentration of the salts, at each point, varies according to the immersion time. Brine ; Finite element method ; Salting ; Mass transfer ; Chemistry ; Artificial neural network ; Diffusion ; Biological system ; Analytical Chemistry (journal) ; Materials science ; Chromatography ; Computer science ; Thermodynamics ; Artificial intelligence ; Physics ; Organic chemistry Edible Oils Quality and Analysis ; Postharvest Quality and Shelf Life Management
Authors: Putri Manda Sari | Ananda Putra
Source: MASALIQ (article, 2023-11-11)
Field: Materials Science — Materials Chemistry

Pengaruh Lebar Cetakan Komposit Karbon Aktif-Tembaga (ii) Oksida terhadap Karakteristik Termoelektrik This research aims to determine the effect of the width of the C-CuO composite mold on the characteristics of thermoelectric materials. The composite is made from activated carbon mixed with CuO in a ratio of 3 grams of activated carbon: 7 grams of CuO which is then molded with five variations in the width of the mold for the C-CuO composite, namely 1 cm, 1.3 cm, 1.6 cm, 2 cm and 2.5 cm. In testing the electrical conductivity and Seebeck effect on the C-CuO composite, the values were almost the same, in other words the electric current produced was not influenced by the mold width of the C-CuO composite. Meanwhile, on the heat conductivity day value, the mold width has an influence as the applied temperature increases. Where the optimum heat conductivity value is produced in material with a width of 1 cm. Composite number ; Mold ; Materials science ; Thermoelectric effect ; Electrical resistivity and conductivity ; Composite material ; Conductivity ; Activated carbon ; Analytical Chemistry (journal) ; Electrical engineering ; Chemistry ; Physics ; Thermodynamics ; Physical chemistry ; Organic chemistry ; Adsorption Material Selection and Properties ; Engineering and Technology Innovations ; Computer Science and Engineering
Authors: Catherine B. Labelle | Mark J. Kushner
Source: Journal of Micro/Nanopatterning Materials and Metrology (article, 2023-12-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Special Section Guest Editorial: Plasma Modeling and Feature Profile Simulation The <i>Journal of Micro/Nanopatterning, Materials, and Metrology</i> (JM3) publishes peer-reviewed papers on the core enabling technologies that address the patterning needs of the electronics industry. Section (typography) ; Feature (linguistics) ; Special section ; Computer science ; History ; Engineering ; Philosophy ; Engineering physics ; Linguistics ; Operating system Copper Interconnects and Reliability
Authors: Hiroaki Kusunose | Jun Kikuchi
Source: arXiv (Cornell University) (preprint, 2023-11-13)
Field: Chemistry — Spectroscopy

Configuration determination for chiral and polar crystals by anisotropic NMR shift We propose a method to perform a configuration determination for chiral and/or polar crystals by utilizing anisotropy of NMR shift. The chirality (handedness) or polarity of a crystal, that is characterized by its sign, can be extracted from the asymmetric magnetic-field angle dependence of NMR shift in the appropriate plane, as the configuration is reflected in the off-diagonal components of the shift tensor. This method is applicable to the triclinic, monoclinic, and trigonal crystal structures among 230 crystallographic space groups, and the appropriate planes to extract the asymmetric field-angle dependence are tabulated for all relevant space groups. We discuss how to determine the appropriate plane, and to identify each contribution of twin domains, and so on, by using the specific examples of Te, IrSn$_{4}$ and RhSn$_{4}$, and the spontaneous symmetry-breaking phases of URhSn. We also argue that an absolute-configuration determination is also possible in accordance with the relation between chirality or polarity of crystal and the sign of the relevant off-diagonal component of the shift tensor, provided by theoretical evaluation of internal magnetic field from surrounding ions, and/or by experimental input on the shape of the asymmetric etch pit on the cleaved face of crystal. Triclinic crystal system ; Tensor (intrinsic definition) ; Polar ; Chirality (physics) ; Sign (mathematics) ; Anisotropy ; Crystal (programming language) ; Absolute configuration ; Monoclinic crystal system ; Crystallography ; Chemistry ; Polarity (international relations) ; Condensed matter physics ; Field (mathematics) ; Asymmetry ; Diagonal ; Crystal structure ; Physics ; Geometry ; Stereochemistry ; Optics ; Quantum mechanics ; Symmetry breaking ; Chiral symmetry breaking ; Mathematics Advanced NMR Techniques and Applications ; Solid-state spectroscopy and crystallography ; Rare-earth and actinide compounds
Authors: Hayati Mamur | Çiğdem AKYILDIZ | Mehmet Ali Üstüner
Source: Bilge International Journal of Science and Technology Research (article, 2023-03-24)
Field: Materials Science — Materials Chemistry

Simulation of Load Behavior Based on Perturb-Observation Method in Non-Isolated Boost Converter for Maximum Power Point Tracking of Thermoelectric Generators The efficiency of thermoelectric generators (TEGs) is quite low. To operate the TEGs at the maximum power point (MPP), the internal resistance of the connected load and the TEG must be equal. This is not always possible. For this, converters containing the maximum power point tracking (MPPT) algorithm tracking MPP are placed between the TEG and the load. These converters cannot perform MPPT on every connected load value. The aim of this study is to investigate at which load values MPPT can be performed in non-isolated boost converters by using perturb &amp; observation (P&amp;O) method. For this purpose, a 50 W converter was designed with a 45.76 W TEG in MATLAB/Simulink environment. Load resistance value has been increased starting from the minimum value up to 5.84 ohm being the internal resistance value of the TEG. For this case, the amount of error in MPPT was large up to the internal resistance value of the TEG. In other words, the P&amp;O algorithm could not perform MPPT. When the load resistance value started from 5.84 ohms and increased to larger values, MPPT could be performed by means of the non-isolated boost converter with the P&amp;O algorithm. Maximum power point tracking ; Maximum power principle ; Converters ; Control theory (sociology) ; Internal resistance ; Thermoelectric generator ; MATLAB ; Boost converter ; Power (physics) ; Ohm ; Photovoltaic system ; Computer science ; Electrical engineering ; Thermoelectric effect ; Physics ; Engineering ; Control (management) ; Inverter ; Thermodynamics ; Battery (electricity) Advanced Thermoelectric Materials and Devices ; Advanced Battery Technologies Research ; Photovoltaic System Optimization Techniques
Authors: Bo Chen
Source: Research Square (preprint, 2023-06-08)
Field: Chemistry — Spectroscopy

ASAP: an automatic sequential assignment program for solid state multidimensional NMR spectra <title>Abstract</title> We describe an automatic sequential assignment program (ASAP) for congested solid state NMR (ssNMR) spectra. Given the residue type assignments determined from the well resolved spectra, ASAP first applies auto-residue type assignment strategy (ARTIST) to group individual resonances in unassigned congested spectra into matched residue type assignments, accounting for all possible combinations. Then matched residue type assignment pairs are sequentially allocated by Monta Carlo simulated annealing (MCSA) algorithm. Analytical expressions are derived for critical steps to achieve optimized annealing, in agreement with direct visualization of assignments migration during annealing, provided by the diagnostic tools in ASAP. We point out that there are three types of local minima associated with mis-allocations of assignments in sequential assignment. Owing to the correlation established by ARTIST between inputs, ASAP demonstrates superior robustness against local minima compared to standard MCSA. Alternative strategies are described for accelerated convergence towards global minima and to avoid local minima. Taken together, the efficiency, accuracy and capability of structural determination by ssNMR can be greatly enhanced by ASAP. Maxima and minima ; Simulated annealing ; Spectral line ; Annealing (glass) ; Solid-state nuclear magnetic resonance ; Solid-state ; Computer science ; Robustness (evolution) ; Algorithm ; Residue (chemistry) ; Chemistry ; Crystallography ; Materials science ; Mathematics ; Physics ; Nuclear magnetic resonance ; Physical chemistry ; Mathematical analysis Advanced NMR Techniques and Applications ; Advanced MRI Techniques and Applications ; NMR spectroscopy and applications
Authors: Ulaş Baysan | Mehmet Koç | Ali Güngör | Figen Kaymak‐Ertekin
Source: GIDA / THE JOURNAL OF FOOD (article, 2023-05-09)
Field: Chemistry — Organic Chemistry

2-FAZLI PİRİNANIN ÖN KURUTULMASININ GEREKLİLİĞİ VE VALSLİ KURUTUCU KULLANIMI 2-fazlı pirinanın ön kurutma işlemi; seri üretime uygun, kısa kurutma süresine sahip, yüksek miktarda pirina kurutabilmeye imkân sağlayan valsli kurutucuda gerçekleştirilmiştir. Valsli kurutucu işlem değişkenlerinden farklı buhar basıncı (1, 2, 3 ve 4 bar) değerlerine karşılık, farklı vals dönme hızlarında (1, 3 ve 6 devir/dakika) 2-fazlı pirinanın kurutulması denemeleri gerçekleştirilmiştir. Valsli kurutucuda buhar basıncının artması ve/veya vals dönme hızının azaltılması ile yarı kurutulmuş 2-fazlı pirinanın % titrasyon asitliği, peroksit, serbest yağ asitliği ve K232, K270 değerlerinde artış görülürken, ürünün nem içeriği, su aktivitesi ve pH değerleri ise azalmıştır. Valsli kurutucuda yüksek buhar basıncında ve dönme hızında (4 bar 6 dev/dak) gerçekleştirilen kurutma denemesinin diğer denemelere kıyasla daha yüksek enerji verimliliği ve etkin bir kuruma performansına sahip olduğu belirlenmiştir. Kurutucu sistemlerde etkin kurutma performansının ve yüksek enerji verimliliğinin sağlanabilmesi için; maksimum özgül nem alma hızı (SMER), maksimum nem alma hızı (MER) ve minimum özgül enerji tüketimi (SEC) değerlerine sahip olması beklenmektedir. Physics ; Chemistry Edible Oils Quality and Analysis ; Solar-Powered Water Purification Methods ; Algal biology and biofuel production
Authors: Ying Chen | Li Xu | Linhong Liu | Yizhe Li | Zhen Liu | Xiru Liu | Wenwu Gui
Source: Fertility and Sterility (article, 2023-10-01)
Field: Chemistry — Analytical Chemistry

ASSOCIATION BETWEEN SERUM LH LEVEL AND REPRODUCTIVE OUTCOMES IN FIXED GONADOTROPHIN RELEASING HORMONE （GnRH) ANTAGONIST PROTOCOL PRETREATMENT WITH ESTRIADIOL Antagonist ; Hormone antagonist ; Medicine ; Gonadotropin-releasing hormone ; Endocrinology ; Luteinizing hormone ; Internal medicine ; Hormone ; Gonadotropin-releasing hormone antagonist ; Andrology ; Receptor Analytical Methods in Pharmaceuticals
Authors: Mohsen Redda | Nikolaj Bøgh | Christoffer Laustsen | Rolf Schulte | Esben Søvsø Szocska Hansen
Source:  (article, 2023-03-01)
Field: Chemistry — Spectroscopy

Cyclic changes in myocardial metabolism revealed by adenosine stress test and hyperpolarized [1-13C]pyruvate cardiovascular magnetic resonance Nuclear magnetic resonance ; Adenosine ; Magnetic resonance imaging ; Metabolism ; Chemistry ; Cardiac magnetic resonance ; Stress (linguistics) ; Internal medicine ; Medicine ; Cardiology ; Materials science ; Physics ; Radiology Advanced NMR Techniques and Applications ; Advanced MRI Techniques and Applications ; Electron Spin Resonance Studies
Authors: İsmail Topaloğlu
Source: Journal of Electrical Engineering and Technology (article, 2023-09-05)
Field: Materials Science — Materials Chemistry

Sensitivity Analysis Based New Numerical Approach with Green Function for Optimization Abstract In this study, sensitivity analysis based on a new numerical approach is developed for the three-dimensional structural optimization of high voltage system devices. It has been developed using Green’s theorem in a closed form to satisfy all boundary conditions and necessary conditions, including material and geometric dimensions. The developed sensitivity function and objective function are suitable for structural optimization of all electrostatic problems. The suitability and application of the developed function were made on the bushing. The changing geometry information was obtained from the developed sensitivity function as a result of the optimization. The analysis made with the classical design and the developed function were compared with each other. Optimization with the developed function has provided insulation and conductor size reduction. Experimental test devices before and after optimization process produced and tested. These results are presented in the study. Sensitivity (control systems) ; Bushing ; Test functions for optimization ; Function (biology) ; Engineering optimization ; Topology optimization ; Mathematical optimization ; Conductor ; Computer science ; Mathematics ; Optimization problem ; Engineering ; Mechanical engineering ; Electronic engineering ; Finite element method ; Structural engineering ; Multi-swarm optimization ; Geometry High voltage insulation and dielectric phenomena ; Thermal Analysis in Power Transmission ; Lightning and Electromagnetic Phenomena
Authors: V. P. Pavlenko | V.A. Drozdyuk
Source: Scientific notes of Taurida National V I Vernadsky University Series Technical Sciences (article, 2023-01-01)
Field: Materials Science — General Materials Science

MATHEMATICAL MODELING OF LONG-ENDURANCE UNMANNED AERIAL VEHICLES POWER SUPPLY Power (physics) ; Automotive engineering ; Aeronautics ; Aerospace engineering ; Engineering ; Marine engineering ; Computer science ; Physics Material Properties and Applications ; Maritime Transport Emissions and Efficiency ; Electric Power Systems and Control
Authors: Sky Sjue | Kyle S. Hickmann | Nga Nguyen
Source: AIP conference proceedings (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Simple and sophisticated models of Taylor’s cylinder impact We present a study based on the simplest possible models for Taylor’s cylinder impact problem, in addition to examina-tion of using convolutional neural networks (CNNs) to map cylinder profiles to strength calibrations. We find that the approximate treatments of Taylor and Hawkyard compare well with hydrodynamic simulations using an equivalent assumption of constant flow stress. The CNN models prove to be well suited to successfully infer parameterizations of the Preston-Tonks-Wallace model of plastic deformation based on the deformed profile of an impacted cylinder. Simple (philosophy) ; Computer science ; Cylinder ; Engineering ; Mechanical engineering High-Velocity Impact and Material Behavior ; Structural Response to Dynamic Loads ; Landslides and related hazards