jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ümit Ayata
Source: Mobilya ve Ahşap Malzeme Araştırmaları Dergisi (article, 2022-06-23)
Field: Chemistry — Inorganic Chemistry

Isıl işlem görmüş Hindistan cevizi odununda bazı yüzey özelliklerinin incelenmesi Bu çalışmada, Hindistan cevizi (Cocos nucifera L.) ahşabına uygulanmış olan 200oC’de 3 saat süre ile yapılan ısıl işlem sonrasında meydana gelen bazı yüzey özellikleri [renk (∆L*, ∆b*, ∆a*, L*, b*, a*, ∆C*, ∆E*, C* ve ho), parlaklık (20o, 60o ve 85o’de liflere paralel (║) ve dik (⊥)) ve shore D sertlik] araştırılmıştır. Buna ek olarak, ısıl işlemsiz örneklerde de farklı numaralı zımparaların uygulanması sonrasında meydana gelen yüzeylerdeki değişiklikler de belirlenmiştir. Araştırma sonuçlarına göre, ısıl işlem sonrasında shore D sertlik değerinin, 20o, 60o ve 85o’de liflere paralel ve dik parlaklık değerlerinin ile L*, a*, b*, C* parametrelerinin azaldığı ve ho açısının ise arttığı belirlenmiş, buna ek olarak; ∆H*: 13.87, ∆L*: -14.21, ∆b*: 18.40, ∆a*: -7.93, ∆C*: -14.45 ve ∆E*: 24.57 olarak elde edilmiştir. Yüzey pürüzlülüğü sonuçlarında ise Ra parametre değerleri 80, 100, 120, 150, 180 ve 220 numaralı zımparalarda sırası ile 8.498 µm, 7.429 µm, 6.600 µm, 5.332 µm, 4.188 µm ve 3.452 µm olarak bulunmuştur. Zımpara numarasının artması ile pürüzlülük parametrelerinin azaldığı tespit edilmiştir. Physics ; Molecular biology ; Biology Coconut Research and Applications ; Wood Treatment and Properties ; Agricultural and Food Sciences
Authors: Nina Baldy | Meysam Hashemi | Nicolas Simon | Viktor Jirsa
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-10-26)
Field: Chemistry — Spectroscopy

Bayesian Pharmacometrics Analysis of Baclofen for Alcohol Use Disorder Abstract Alcohol use disorder (AUD) also called alcohol dependence is a major public health problem, which affects almost 10% of the world’s population. Baclofen as a selective GABA B receptor agonist has emerged as a promising drug for the treatment of AUD, however, its optimal dosage varies according to individuals, and its exposure-response relationship has not been well established yet. In this study, we use a principled Bayesian workflow to estimate the parameters of a pharmacokinetic (PK) population model from Baclofen administration to patients with AUD. By monitoring various convergence diagnostics, the probabilistic methodology is first validated on synthetic longitudinal datasets and then, applied to infer the PK model parameters based on the clinical data that were retrospectively collected from outpatients treated with oral Baclofen. We show that state-of-the-art advances in automatic Bayesian inference using self-tuning Hamiltonian Monte Carlo (HMC) algorithms with a leveraged level of information in priors provide accurate predictions on Baclofen plasma concentration in individuals. This approach may pave the way to render non-parametric HMC sampling methods sufficiently easy and reliable to use in clinical schedules for personalized treatment of AUD. Baclofen ; Prior probability ; Alcohol use disorder ; Bayesian probability ; Alcohol dependence ; Bayesian inference ; Population ; Inference ; Markov chain Monte Carlo ; Computer science ; Machine learning ; Artificial intelligence ; Medicine ; Alcohol ; Agonist ; Internal medicine Analytical Chemistry and Chromatography ; Neurotransmitter Receptor Influence on Behavior ; Diffusion Coefficients in Liquids
Authors: Manuel Ratz | Sebastian Sachs | Jörg König | Miguel Alfonso Mendez | Christian Cierpka
Source:  (article, 2022-07-11)
Field: Chemistry — Analytical Chemistry

Radial Basis Function Regression Of Lagrangian Three-Dimensional Particle Tracking Data Flow characterization by means of Particle Tracking Velocimetry (PTV) has gained significant importance in recent years. This is especially true in microfluidics, where the limited optical access only allows for using one camera. A commonly used technique is the Astigmatism Particle Tracking Velocimetry (APTV), which provides reliable 3D3C measurements. However, the resulting data is available on scattered points and usually requires interpolation onto regular grids for further processing. In this work, we test Radial Basis Function (RBF) with the Partition of Unity Method (PUM) for the regression and mesh-free derivative evaluation in large velocity fields. The RBF-PUM approach is first benchmarked on a synthetic test case against the classic Gaussian Window interpolation (AGW) and global RBF. Then, we test the RBF-PUM approach on a three-dimensional experimental dataset consisting of 500.000 data points in a vortex flow. The results prove that the RBF-PUM allows for accurate regression at an accessible computational cost. Lagrangian ; Basis (linear algebra) ; Radial basis function ; Regression ; Tracking (education) ; Function (biology) ; Particle (ecology) ; Basis function ; Mathematics ; Computer science ; Applied mathematics ; Statistics ; Mathematical analysis ; Artificial intelligence ; Geometry ; Geology ; Psychology ; Biology ; Artificial neural network Spectroscopy and Chemometric Analyses
Authors: Enea Prifti | Robert F. Klie | J. P. Buban
Source: Microscopy and Microanalysis (article, 2022-07-22)
Field: Materials Science — Materials Chemistry

Deep Learning Computer Vision for Anomaly Detection in Scanning Transmission Electron Microscopy An abstract is not available for this content so a preview has been provided. As you have access to this content, a full PDF is available via the 'Save PDF' action button. Transmission electron microscopy ; Computer science ; Anomaly (physics) ; Artificial intelligence ; Content (measure theory) ; Anomaly detection ; Transmission (telecommunications) ; Materials science ; Scanning transmission electron microscopy ; Computer vision ; Optics ; Nanotechnology ; Physics ; Telecommunications ; Mathematics Machine Learning in Materials Science
Authors: Fabián Suárez-Lestón | Pablo F. Garrido | Ángel Piñeiro | Rebeca García‐Fandiño
Source: Journal of Colloid and Interface Science (article, 2022-05-19)
Field: Chemistry — Organic Chemistry

Not so rigid capsids based on cyclodextrin complexes: Keys to design It is shown that the structure and main interactions stabilizing the membranes, as well as their permeability to water and ions can be tuned by changing the cyclodextrin, the ligand, the number of layers or/and the temperature. These results provide new evidences about both their dynamic nature and the interactions responsible for the stabilization of the membranes and will facilitate the design of new functional capsides and applications based on cyclodextrin complexes. Cyclodextrin ; Chemistry ; Supramolecular chemistry ; Dodecane ; Membrane ; Monolayer ; Molecular dynamics ; Nanocarriers ; Supramolecular assembly ; Molecule ; Computational chemistry ; Organic chemistry ; Drug delivery Supramolecular Chemistry and Complexes ; Lipid Membrane Structure and Behavior ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Adolfo Vázquez-Quesada | Marco Ellero
Source: SeMA Journal (article, 2022-01-08)
Field: Materials Science — Materials Chemistry

GENERIC-compliant simulations of Brownian multi-particle systems: modeling stochastic lubrication Abstract A stochastic Lagrangian model for simulating the dynamics and rheology of a Brownian multi-particle system interacting with a simple liquid medium is presented. The discrete particle model is formulated within the GENERIC framework for Non-Equilibrium Thermodynamics and therefore it satisfies discretely the First/Second Laws of Thermodynamics and the Fluctuation Dissipation Theorem (FDT). Long-range fluctuating hydrodynamics interactions between suspended particles are described by an explicit solvent model. To this purpose, the Smoothed Dissipative Particle Dynamics method is adopted, which is a GENERIC-compliant Lagrangian meshless discretization of the fluctuating Navier–Stokes equations. In dense multi-particle systems, the average inter-particle distance is typically small compared to the particle size and short-range hydrodynamics interactions play a major role. In order to bypass an explicit—computationally costly—solution for these forces, a lubrication correction is introduced based on semi-analytical expressions for spheres under Stokes flow conditions. We generalize here the lubrication formalism to Brownian conditions, where an additional thermal-lubrication contribution needs to be taken into account in a way that discretely satisfies FDT. The coupled lubrication dynamics is integrated in time using a generalized semi-implicit splitting scheme for stochastic differential equations. The model is finally validated for a single particle diffusion as well as for a Brownian multi-particle system under homogeneous shear flow. Results for the diffusional properties as well as the rheological behavior of the whole suspension are presented and discussed. Discretization ; Brownian motion ; Lubrication ; Statistical physics ; Classical mechanics ; Dissipative particle dynamics ; Mechanics ; Brownian dynamics ; Shear flow ; Particle (ecology) ; Physics ; Mathematics ; Mathematical analysis ; Thermodynamics Material Dynamics and Properties ; Rheology and Fluid Dynamics Studies ; Block Copolymer Self-Assembly
Authors: Vladyslav Shostak | E. Redekop | Unni Olsbye
Source: Catalysis Today (article, 2022-06-09)
Field: Chemistry — Inorganic Chemistry

Parametric sensitivity analysis of the transient adsorption-diffusion models for hydrocarbon transport in microporous materials The complex nature of hydrocarbon transport in microporous materials offers unique challenges for the description of transient kinetic data in catalysis by e.g. acidic zeolites and zeotypes. Currently, very few models in the literature capture such phenomena as surface barriers or hindered microporous diffusion - processes that are known to impact gas transport during the kinetic studies of zeolite catalyzed reactions. In this work we provide extended models that reflect the aforementioned phenomena during pulse-response experiments in the Temporal Analysis of Products (TAP) reactor. Systematic studies of models’ parametric sensitivity are presented to assist the design of future experiments. Numerical simulations are used to investigate how thermodynamic adsorption properties of realistic zeolites can affect the pulse-response shapes. For certain combination adsorption/diffusion parameters, microporous diffusion is shown to result in a characteristic bend in the mean residence time temperature dependency, which can be used as a fingerprint in model discrimination. Microporous material ; Diffusion ; Adsorption ; Parametric statistics ; Hydrocarbon ; Chemistry ; Sensitivity (control systems) ; Zeolite ; Thermodynamics ; Transient (computer programming) ; Catalysis ; Materials science ; Physical chemistry ; Organic chemistry ; Computer science ; Physics Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Jakov Slade | Dalibor Merunka | Miroslav Perić
Source: The Journal of Physical Chemistry Letters (article, 2022-04-13)
Field: Materials Science — Materials Chemistry

Radical Diffusion Crossover Phenomenon in Glass-Forming Liquids We studied the diffusivities of a nitroxide radical at various temperatures in six glass-forming molecular liquids by electron spin resonance. By comparing the radical diffusivities and solvent self-diffusivities, we found that the radical diffusivities are lower than the self-diffusivities at high temperatures and approach them at low temperatures in all liquids. This crossover behavior was considered as evidence that a single-molecule diffusion process transforms into a collective process with temperature lowering. The crossover phenomenon was analyzed by a novel, simple diffusion model, combining collective and single-molecule diffusion processes, and it was compared to the Arrhenius crossover phenomenon. The obtained results suggest that future studies of tracer diffusion could contribute to a better understanding of diffusion mechanisms in glass-forming liquids. The proposed diffusion model could be used to study the crossover phenomena of tracer diffusion measured by other techniques, and it could serve as a base for developing more advanced models. Diffusion ; Crossover ; Chemical physics ; Arrhenius equation ; Diffusion process ; Molecule ; Chemistry ; Thermodynamics ; Solvent ; TRACER ; Materials science ; Physical chemistry ; Organic chemistry ; Activation energy ; Innovation diffusion Material Dynamics and Properties ; Photochemistry and Electron Transfer Studies ; Spectroscopy and Quantum Chemical Studies
Authors: Nathaniel Trask | Carianne Martinez | Kookjin Lee | Brad Boyce
Source: arXiv (Cornell University) (preprint, 2022-02-07)
Field: Materials Science — Materials Chemistry

Unsupervised physics-informed disentanglement of multimodal data for high-throughput scientific discovery We introduce physics-informed multimodal autoencoders (PIMA) - a variational inference framework for discovering shared information in multimodal scientific datasets representative of high-throughput testing. Individual modalities are embedded into a shared latent space and fused through a product of experts formulation, enabling a Gaussian mixture prior to identify shared features. Sampling from clusters allows cross-modal generative modeling, with a mixture of expert decoder imposing inductive biases encoding prior scientific knowledge and imparting structured disentanglement of the latent space. This approach enables discovery of fingerprints which may be detected in high-dimensional heterogeneous datasets, avoiding traditional bottlenecks related to high-fidelity measurement and characterization. Motivated by accelerated co-design and optimization of materials manufacturing processes, a dataset of lattice metamaterials from metal additive manufacturing demonstrates accurate cross modal inference between images of mesoscale topology and mechanical stress-strain response. Inference ; Computer science ; Subspace topology ; Generative model ; Mixture model ; High fidelity ; Machine learning ; Fidelity ; Artificial intelligence ; Generative grammar ; Data mining ; Physics Machine Learning in Materials Science ; Generative Adversarial Networks and Image Synthesis ; Image Processing and 3D Reconstruction
Authors: Abourehab Hammam | M. I. Nasr | Mohamed Elsadek | Mamdouh Omran | Abdallah Ahmed | Ying Li | Yuandong Xiong | Yaowei Yu
Source: Sustainability (article, 2022-07-14)
Field: Materials Science — Materials Chemistry

Comparative Study on the Isothermal Reduction Kinetics of Iron Oxide Pellet Fines with Carbon-Bearing Materials The isothermal reduction of iron oxide pellet fines–carbon composites was investigated at temperatures of 900–1100 °C. The reduction reactions were monitored using the thermogravimetric (TG) technique. Alternatively, a Quadruple Mass Spectrometer (QMS) analyzed the CO and CO2 gases evolved from the reduction reactions. The effect of temperature, carbon source, and reaction time on the rate of reduction was extensively studied. The phase composition and the morphological structure of the reduced composites were identified by X-ray diffraction (XRD) and a scanning electron microscope (SEM). The results showed that the reduction rate was affected by the temperature and source of carbon. For all composite compacts, the reduction rate, as well as the conversion degree (α) increased with increasing temperature. Under the same temperature, the conversion degree and the reduction rate of composites were greater according to using the following carbon sources order: Activated charcoal &gt; charcoal &gt; coal. The reduction of the different composites was shown to occur stepwise from hematite to metallic iron. The reduction, either by activated charcoal or charcoal, is characterized by two behaviors. During the initial stage, the chemical reaction model (1 − α)−2 controls the reduction process whereas the final stage is controlled by gas diffusion [1 − (1 − α)1/2]2. In the case of reduction with coal, the reduction mechanism is regulated by the Avrami–Erofeev model [−ln (1−α)2] at the initial stage. The rate-controlling mechanism is the 3-D diffusion model (Z-L-T), namely [(1−α)−1/3−1]2 at the latter stage. The results indicated that using biomass carbon sources is favorable to replace fossil-origin carbon-bearing materials for the reduction of iron oxide pellet fines. Isothermal process ; Carbon fibers ; Charcoal ; Scanning electron microscope ; Materials science ; Thermogravimetric analysis ; Carbothermic reaction ; Hematite ; Iron oxide ; Diffusion ; Chemistry ; Activated carbon ; Composite material ; Chemical engineering ; Adsorption ; Composite number ; Metallurgy ; Organic chemistry ; Thermodynamics Thermal and Kinetic Analysis ; Iron and Steelmaking Processes ; Advanced materials and composites
Authors: Veronika Krbečková | Zuzana Šimonová | Petr Langer | Pavlína Peikertová | Kateřina Mamulová Kutláková | Barbora Thomasová | Daniela Plachá
Source: Environmental Science and Pollution Research (article, 2022-07-11)
Field: Materials Science — Materials Chemistry

Effective and reproducible biosynthesis of nanogold-composite catalyst for paracetamol oxidation Catalysis ; Composite number ; Transmission electron microscopy ; Chemical engineering ; Nanoparticle ; Scanning electron microscope ; Nuclear chemistry ; Materials science ; Chemistry ; Inductively coupled plasma mass spectrometry ; Inductively coupled plasma ; Mass spectrometry ; Fourier transform infrared spectroscopy ; Chromatography ; Nanotechnology ; Organic chemistry ; Composite material Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Aamal Y. Al Khawaja | Enam A. Khalil | Randa S.H. Mansour | Imad I. Hamdan
Source: Jordan Journal of Pharmaceutical Sciences (article, 2022-12-25)
Field: Chemistry — Organic Chemistry

Preparation, Characterization and Transdermal Permeation of Losartan-Amlodipine Molecular Salt Drug molecular salt composed of the antihypertensive compound losartan (LOS) as the anion and the antihypertensive drug amlodipine (AMLO) was prepared. The prepared salt (LOS-AMLO) was characterized by measurement of purity, water content, solubility, partition coefficient, and melting behavior in addition to common spectroscopic techniques (UV, FTIR and NMR). NMR spectral shifts of particular protons of LOS in particular were quite useful in explaining the points of interaction and association between the two ionic species so that a 3D structure could be proposed. LOS-AMLO exhibited a significantly lower melting point than its parent compounds (65 oC) which places the salt within the ionic liquids category, in a broad sense of the definition. LOS-AMLO was found to have much lower solubility than LOS with a substantially higher apparent partition coefficient. The high partition coefficient together with lower melting temperature is favorable properties for the transdermal permeation of pharmaceuticals. However, diffusion studies through the human stratum corneum, from an aqueous solution based on propylene glycol revealed a vast decrease in the permeation of both drugs from the molecular (ionic liquid) salt form. Interestingly the experiment demonstrated that the salt structure might be maintained during permeation but with indications of strong chemical interaction between the salt and the constituents of the barrier. Permeation ; Chemistry ; Solubility ; Partition coefficient ; Melting point ; Stratum corneum ; Salt (chemistry) ; Transdermal ; Aqueous solution ; Ionic liquid ; Chromatography ; Organic chemistry ; Membrane Surfactants and Colloidal Systems ; Advancements in Transdermal Drug Delivery ; Analytical Chemistry and Chromatography
Authors: A.H. Zaki | Shimaa Rashad | Ming‐Jer Lee | Nabila Shehata
Source: Materials Advances (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Unexpected behavior during methylene blue adsorption over H-titanate nanotubes and nanosheets 2D titanate nanosheets (H-TNS) and 1D titanate nanotubes (H-TNT) effectively adsorb cationic methyl blue (MB) dye from aqueous solutions. At certain concentrations methylene blue desorbed as dimers to solution. Methylene blue ; Adsorption ; Titanate ; Chemical engineering ; Materials science ; Nanotechnology ; Chemistry ; Composite material ; Organic chemistry ; Photocatalysis ; Catalysis ; Ceramic Covalent Organic Framework Applications ; Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal
Authors: Jonathon Tanks | Yoshihiko Arao | Masatoshi Kubouchi
Source: eXPRESS Polymer Letters (article, 2022-01-01)
Field: Materials Science — Polymers and Plastics

Network-level analysis of damage in amine-crosslinked diglycidyl ether resins degraded by acid Amine-crosslinked epoxy resins represent a large fraction of polymers used in structural and coating applications, meaning the characterization and modeling of environmental durability and mechanical reliability is of utmost importance. In particular, chemical storage tanks, sewage systems, and oil/gas infrastructure involve prolonged exposure to organic and inorganic acids. However, the majority of meso-scale models for polymer network degradation are more appropriate for hydrogels than stiff thermosets; meanwhile, other models developed for acid degradation of ester-containing networks are not applicable to amine-cured epoxies due to the assumption that crosslink density decreases. In this paper, we report the acid uptake and subsequent degradation behavior of bisphenol-F epoxy cured with an aliphatic amine, as well as propose a simple but physically meaningful model for an ideal 2D network that effectively relates acid uptake and polymer structure to the decrease in elastic properties over time. Parameters include crosslink density and acid penetration rate, and the only best-fit parameter is the reaction rate constant. This analysis can be extended to more complex network structures and environmental conditions to model neat resins and composites. Diglycidyl ether ; Materials science ; Amine gas treating ; Epoxy ; Ether ; Organic chemistry ; Polymer chemistry ; Polymer science ; Composite material ; Bisphenol A ; Chemistry Synthesis and properties of polymers ; Photopolymerization techniques and applications ; Corrosion Behavior and Inhibition