jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mark Hughes | Naitik A. Panjwani | Matias Urdampilleta | Nafsika Theodoropoulou | Ilana Wisby | K.P. Homewood | B. N. Murdin | T. Lindström | J. David Carey
Source: Physical Review Applied (article, 2021-09-02)
Field: Materials Science — Materials Chemistry

Coupling of Erbium-Implanted Silicon to a Superconducting Resonator Erbium-implanted silicon is promising for both photonic and quantum-technology platforms, since it possesses both telecommunications and integrated-circuit processing compatibility. However, several different $\mathrm{Er}$ centers are generated during the implantation and annealing process, the presence of which could hinder the development of these applications. When $\mathrm{Si}$ is coimplanted with ${10}^{17}\phantom{\rule{0.1em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}3}$ $\mathrm{Er}$ and ${10}^{20}\phantom{\rule{0.1em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}3}$ $\mathrm{O}$ ions, and the appropriate annealing process is used, one of these centers, which is present at higher $\mathrm{Er}$ concentrations, can be eliminated. Characterization of samples with $\mathrm{Er}$ concentrations of ${10}^{17}\phantom{\rule{0.1em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}3}$ is limited by the sensitivity of standard electron paramagnetic resonance (EPR) instruments. The collective coupling strength between a superconducting (SC) $\mathrm{Nb}\mathrm{N}$ lumped-element resonator and a ${10}^{17}\phantom{\rule{0.1em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}3}$ $\mathrm{Er}$-implanted $\mathrm{Si}$ sample at 20 mK is measured to be about 1 MHz, which provides a basis for the characterization of low-concentration $\mathrm{Er}$-implanted $\mathrm{Si}$ and for future networks of hybrid quantum systems that exchange quantum information over the telecommunication network. Of six known $\mathrm{Er}$-related EPR centers, only one trigonal center couples to the SC resonator. Materials science ; Superconductivity ; Electron paramagnetic resonance ; Coupling (piping) ; Resonator ; Condensed matter physics ; Annealing (glass) ; Physics ; Nuclear magnetic resonance ; Optoelectronics ; Composite material Silicon Nanostructures and Photoluminescence ; Semiconductor materials and devices ; Quantum and electron transport phenomena
Authors: Yingli Niu | Xiangyu Bu | Xinghua Zhang
Source: Materials (review, 2021-02-07)
Field: Materials Science — Surfaces, Coatings and Films

Single Chain Mean-Field Theory Study on Responsive Behavior of Semiflexible Polymer Brush The application of single chain mean-field theory (SCMFT) on semiflexible chain brushes is reviewed. The worm-like chain (WLC) model is the best mode of semiflexible chain that can continuously recover to the rigid rod model and Gaussian chain (GC) model in rigid and flexible limits, respectively. Compared with the commonly used GC model, SCMFT is more applicable to the WLC model because the algorithmic complexity of the WLC model is much higher than that of the GC model in self-consistent field theory (SCFT). On the contrary, the algorithmic complexity of both models in SCMFT are comparable. In SCMFT, the ensemble average of quantities is obtained by sampling the conformations of a single chain or multi-chains in the external auxiliary field instead of solving the modified diffuse equation (MDE) in SCFT. The precision of this calculation is controlled by the number of bonds Nm used to discretize the chain contour length <i>L</i> and the number of conformations <i>M</i> used in the ensemble average. The latter factor can be well controlled by metropolis Monte Carlo simulation. This approach can be easily generalized to solve problems with complex boundary conditions or in high-dimensional systems, which were once nightmares when solving MDEs in SCFT. Moreover, the calculations in SCMFT mainly relate to the assemble averages of chain conformations, for which a portion of conformations can be performed parallel on different computing cores using a message-passing interface (MPI). Chain (unit) ; Discretization ; Gaussian ; Single chain ; Statistical physics ; Monte Carlo method ; Boundary (topology) ; Field (mathematics) ; Computer science ; Physics ; Computational chemistry ; Mathematics ; Chemistry ; Mathematical analysis ; Quantum mechanics ; Statistics Polymer Surface Interaction Studies ; Advanced Polymer Synthesis and Characterization ; Dendrimers and Hyperbranched Polymers
Authors: Rafael Nolibos Almeida | Alírio E. Rodrigues‬ | Rubem Mário Figueiró Vargas | Eduardo Cassel
Source: AIChE Journal (article, 2021-06-09)
Field: Chemistry — Spectroscopy

Radial diffusion model for fragrance materials: Prediction and validation Abstract A predictive model based on Fick's second law for radial diffusion is proposed and validated for modeling the diffusion of fragrance materials. A pure component, two binary systems, and a ternary system were used for validation. The model combines the prediction model to represent the liquid phase nonidealities, using the UNIFAC group contribution method, with the Fickian radial diffusion approach. The experimental headspace concentrations were measured in a diffusion chamber using the solid‐phase microextraction technique and quantified using gas chromatography with a flame ionization detector. The numerical solutions were obtained along with an analytical model considering constant surface concentration. The odor intensities of the studied systems were calculated using Stevens' power law and the strongest component model, respectively. The numerical simulation presented good adherence to the experimental gas concentration data. The proposed methodology is an efficient and validated tool to assess the radial diffusion of fragrance and volatile systems. Diffusion ; Ternary operation ; UNIFAC ; Fick's laws of diffusion ; Component (thermodynamics) ; Flame ionization detector ; Binary number ; Thermodynamics ; Chemistry ; Phase (matter) ; Analytical Chemistry (journal) ; Materials science ; Gas chromatography ; Chromatography ; Computer science ; Phase equilibrium ; Mathematics ; Organic chemistry ; Physics Analytical Chemistry and Chromatography ; Fermentation and Sensory Analysis ; Advanced Chemical Sensor Technologies
Authors: Camily Daiane Cavinato | Matheus Poletto
Source: Maderas Ciencia y tecnología (article, 2021-07-01)
Field: Materials Science — Materials Chemistry

Kinetic analysis of thermal degradation of Cedrela odorata, Marmaroxylon racemosum and Tectona grandis from timber industry Thermal analysis is a powerful tool to predict the composition and thermal stability of different materials. In this work, thermogravimetric analysis of Cedrela odorata, Marmaroxylon racemosum and Tectona grandis was carried out at four different heating rates (5 Cmin -1 , 10 Cmin -1 , 20 Cmin -1 and 40 Cmin -1 ) in a non-isothermal condition. The degradation kinetics was evaluated based on Flynn-Wall-Ozawa and Criado methods. The half-life time of wood degradation reaction was also studied. The wood thermal degradation process in an oxidizing atmosphere can be divided in dehydration, devolatilization, and combustion. The kinetic results revels apparent activation energy values of 130-240 kJmol -1 for Tectona grandis, 150-191 kJmol -1 for Marmaroxylon racemosum and 188-205 kJmol -1 for Cedrela odorata, when conversion values ranged from 0,1-0,5. The most probable degradation mechanism for wood species studied is a diffusion model based on a three-dimensional diffusion. Cedrela odorata presented the lowest reaction half-life time while Marmaroxylon racemosum showed the highest. On the basis of these results, it can be concluded that Flynn-Wall-Ozawa and Criado methods associated with half-life time of reaction may contribute to better understand the wood degradation before use it in polymer composites. Tectona ; Thermogravimetric analysis ; Degradation (telecommunications) ; Chemistry ; Materials science ; Nuclear chemistry ; Horticulture ; Biology ; Organic chemistry Thermal and Kinetic Analysis ; Thermochemical Biomass Conversion Processes ; Flame retardant materials and properties
Authors: Meng Liu | Keqiang Yan | Bora Oztekin | Shuiwang Ji
Source: arXiv (Cornell University) (preprint, 2021-01-31)
Field: Materials Science — Materials Chemistry

GraphEBM: Molecular Graph Generation with Energy-Based Models We note that most existing approaches for molecular graph generation fail to guarantee the intrinsic property of permutation invariance, resulting in unexpected bias in generative models. In this work, we propose GraphEBM to generate molecular graphs using energy-based models. In particular, we parameterize the energy function in a permutation invariant manner, thus making GraphEBM permutation invariant. We apply Langevin dynamics to train the energy function by approximately maximizing likelihood and generate samples with low energies. Furthermore, to generate molecules with a desirable property, we propose a simple yet effective strategy, which pushes down energies with flexible degrees according to the properties of corresponding molecules. Finally, we explore the use of GraphEBM for generating molecules with multiple objectives in a compositional manner. Comprehensive experimental results on random, goal-directed, and compositional generation tasks demonstrate the effectiveness of our proposed method. Invariant (physics) ; Computer science ; Permutation (music) ; Theoretical computer science ; Generative grammar ; Simple (philosophy) ; Function (biology) ; Graph ; Property (philosophy) ; Algorithm ; Statistical physics ; Artificial intelligence ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Светлана А. Николаева | Е. Н. Лысенко | Е. В. Николаев | А. П. Суржиков
Source: Journal of Thermal Analysis and Calorimetry (article, 2021-01-04)
Field: Materials Science — Materials Chemistry

Dilatometric analysis of sintering lithium-titanium-zinc ferrite with ZrO2 additive Sintering ; Materials science ; Ferrite (magnet) ; Zinc ferrite ; Titanium ; Compaction ; Kinetic energy ; Cubic zirconia ; Chemical engineering ; Metallurgy ; Composite material ; Zinc ; Ceramic Magnetic Properties and Synthesis of Ferrites ; Thermal and Kinetic Analysis ; Pigment Synthesis and Properties
Authors: K.I.T. Lappas | Avraam Konstantinidis | Elias C. Aifantis
Source: Scripta Materialia (article, 2021-05-15)
Field: Materials Science — Materials Chemistry

Modelling triple diffusion of 63Ni in UFG Cu–Zr ingots Materials science ; Metallurgy ; Diffusion ; Thermodynamics Fusion materials and technologies ; Microstructure and mechanical properties ; Nuclear Materials and Properties
Authors: Maresa Vivien Kempin | Hendrik Schroeder | Lena Hohl | Matthias Kraume | Anja Drews
Source: Journal of Membrane Science (article, 2021-06-24)
Field: Materials Science — Materials Chemistry

Modeling of water-in-oil Pickering emulsion nanofiltration - Influence of temperature Nanofiltration ; Pickering emulsion ; Chemical engineering ; Filtration (mathematics) ; Emulsion ; Permeation ; Membrane ; Solvent ; Diffusion ; Particle (ecology) ; Chemistry ; Arrhenius equation ; Materials science ; Chromatography ; Organic chemistry ; Thermodynamics ; Activation energy Pickering emulsions and particle stabilization ; Micro and Nano Robotics ; Surfactants and Colloidal Systems
Authors: Mateusz Pawlaczyk | Grzegorz Schroeder
Source: International Journal of Molecular Sciences (article, 2021-10-21)
Field: Chemistry — Organic Chemistry

Modification of Magnetite Nanoparticles with Triazine-Based Dendrons and Their Application as Drug-Transporting Systems The following research aims at the synthesis of magnetite nanoparticles functionalized with triazine-based dendrons and the application of the obtained materials as effective sorptive materials dedicated to acidic bioactive compounds. The adopted synthetic approach involved: (1) the synthesis of nanosized Fe<sub>3</sub>O<sub>4</sub> particles via classic co-precipitation method, (2) the introduction of amine groups on their surface leading to materials' precursor, and (3) the final synthesis of branched triazine-based dendrons on the support surface by an iterative reaction between cyanuric chloride (CC) and piperazine (p) or diethylenetriamine (DETA) via nucleophilic substitution. The characterized materials were tested for their adsorptive properties towards folic acid, 18β-glycyrrhetinic acid, and vancomycin, showing high adsorption capacities varying in the ranges of 53.33-401.61, 75.82-223.71, and 68.17-132.45 mg g<sup>-1</sup>, respectively. The formed material-drug complexes were also characterized for the drug-delivery potential, performed as in vitro release studies at pH 2.0 and 7.4, which mimics the physiological conditions. The release profiles showed that the proposed materials are able to deliver up to 95.2% of the drugs within 48 h, which makes them efficient candidates for further biomedical applications. Magnetite Nanoparticles ; Magnetite ; Drug ; Triazine ; Nanoparticle ; Dendrimer ; Nanotechnology ; Chemistry ; Materials science ; Pharmacology ; Magnetic nanoparticles ; Medicine ; Organic chemistry ; Metallurgy Synthesis and Characterization of Heterocyclic Compounds ; Dendrimers and Hyperbranched Polymers ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Muhammad Yasir | Tomáš Šopík | Rahul Patwa | Dušan Kimmer | Vladimír Sedlařík
Source: Research Square (preprint, 2021-09-13)
Field: Chemistry — Analytical Chemistry

Adsorption of Estrogenic Hormones in Aqueous Solution Using Electrospun Nanofibers From Waste Cigarette Butts: Kinetics, Mechanism, and Reusability Adsorption ; Chemistry ; Sorbent ; Kinetics ; Estrone ; Aqueous solution ; Desorption ; Chromatography ; Wastewater ; Bisphenol A ; Chemical engineering ; Nanofiber ; Nuclear chemistry ; Organic chemistry ; Hormone ; Waste management ; Biochemistry Dye analysis and toxicity ; GaN-based semiconductor devices and materials
Authors: M.G. Verón | Luciano Álvarez Soria | Miguel Oscar Prado
Source: Journal of Materials and Applications (article, 2021-02-16)
Field: Materials Science — Polymers and Plastics

Porous Sulfonated PVA Microspheres for Controlled Molecules Delivery: A Methylene Blue Study Functionalized PVA microspheres are commonly used as drug carriers in the fields of pharmacy and medicine. With this aim, we obtained and test novel PVA-PVAc-AMPS sulfonated microspheres by free radical suspension polymerization of vinyl acetate (VAc) and 2-acrylamido-2-methyl-1-propanesulfonic sodium salt acid (AMPS), followed by saponification. The microspheres exhibited a porous core-shell structure with excellent sphericity, a mean size of 171 µm, and elasticity modulus comparable with commercial particles currently used in medical applications. Methylene blue (MB) which has shown similar adherence properties as the cytostatic drug doxorubicin was used as a model drug to study the drug loading/release characteristics of the sulfonated microspheres prepared in this work. 20.7 mg g-1 MB per gram of microspheres was the maximum adsorption capacity in two hours using UV-Vis absorption spectroscopy. The experimental data on adsorption were well described by the pseudo-second order kinetic model. The in vitro release profile of loaded MB microspheres showed rapid desorption in the first hour followed by slower MB release, reaching 8.6% elution at four hours. The diffusion process was found to be dominant in the MB desorption from the PVA-PVAc-AMPS microspheres. Vinyl alcohol ; Methylene blue ; Materials science ; Drug carrier ; Drug delivery ; Adsorption ; Polymerization ; Desorption ; Nuclear chemistry ; Polymer chemistry ; Chemical engineering ; Chemistry ; Polymer ; Organic chemistry ; Nanotechnology ; Composite material Synthesis and properties of polymers ; Polymer Nanocomposite Synthesis and Irradiation ; Electrospun Nanofibers in Biomedical Applications
Authors: Garance Gougeon | Kanchan Dutta | Rutika Savaliya | Jan Kopyscinski
Source: Applied Surface Science (article, 2021-05-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mechanistic insights into the conversion of Ga2O3 to GaN using TGA experiments and DFT modeling Dissociation (chemistry) ; Activation energy ; Gallium ; Adsorption ; Chemistry ; Wurtzite crystal structure ; Desorption ; Physical chemistry ; Nitride ; Crystal structure ; Gallium nitride ; Crystallography ; Molecule ; Materials science ; Nanotechnology ; Layer (electronics) Ga2O3 and related materials ; GaN-based semiconductor devices and materials ; ZnO doping and properties
Authors: D. D. Steppan
Source: Scholarworks (University of Massachusetts Amherst) (article, 2021-10-25)
Field: Materials Science — Polymers and Plastics

The design of continuous polycondensation reactors/ A simplified approach to polycondensation kinetics has been used to develop engineering models for the design of film-forming polycondensation reactor-separators. This approach has been applied to a nylon 6,6 prepolymer in an idealized flowing film device. The model is characterized by two dimensionless groups; the Damkohler number and the Thiele modulus. A realistic kinetic and equilibrium description was incorporated with an activity-based kinetic model with composition-dependent apparent rate and equilibrium constants. The model is suitable for evaluating the effect(s) of changes in throughput, flow, film thickness, temperature and catalyst reactivity on the device performance. Since nylon 6,6 is typically used for fibers, molecular weight is not the only important product property. It must also have the proper balance of end-groups for good dyeability and very small amounts of gelled material for fiber spinning. A simplified thermal degradation model that is consistent with available data has been formulated to predict the amount of degraded material in the final product. The importance of the residence time distribution on the amount of degradation in the flowing film device has demonstrated. Finally, a realistic wiped film model for the design and performance analysis of continuously mixed thin-film nylon 6,6 "finishing" reactors has been constructed. The model incorporates composition dependent rate and equilibrium constants, a realistic degradation scheme and a finite gas-phase concentration. Even small amounts of mixing have been shown to yield very large improvements in both the mass transfer and molecular weight generation in such film reactors. Condensation polymer ; Process engineering ; Materials science ; Chemistry ; Engineering ; Composite material ; Polymer Synthesis and properties of polymers ; Thermal and Kinetic Analysis ; Process Optimization and Integration
Authors: Majeda Khraisheh | Fares Almomani | Gavin Walker
Source: Catalysts (article, 2021-04-18)
Field: Chemistry — Inorganic Chemistry

Effective Separation of Prime Olefins from Gas Stream Using Anion Pillared Metal Organic Frameworks: Ideal Adsorbed Solution Theory Studies, Cyclic Application and Stability The separation of C3H4/C3H6 is one of the most energy intensive and challenging operations, requiring up to 100 theoretical stages, in traditional cryogenic distillation. In this investigation, the potential application of two MOFs (SIFSIX-3-Ni and NbOFFIVE-1-Ni) was tested by studying the adsorption-desorption behaviors at a range of operational temperatures (300–360 K) and pressures (1–100 kPa). Dynamic adsorption breakthrough tests were conducted and the stability and regeneration ability of the MOFs were established after eight consecutive cycles. In order to establish the engineering key parameters, the experimental data were fitted to four isotherm models (Langmuir, Freundlich, Sips and Toth) in addition to the estimation of the thermodynamic properties such as the isosteric heats of adsorption. The selectivity of the separation was tested by applying ideal adsorbed solution theory (IAST). The results revealed that SIFSIX-3-Ni is an effective adsorbent for the separation of 10/90 v/v C3H4/C3H6 under the range of experimental conditions used in this study. The maximum adsorption reported for the same combination was 3.2 mmol g−1. Breakthrough curves confirmed the suitability of this material for the separation with a 10-min gab before the lighter C3H4 is eluted from the column. The separated C3H6 was obtained with a 99.98% purity. Adsorption ; Freundlich equation ; Elution ; Langmuir ; Materials science ; Metal-organic framework ; Desorption ; Thermodynamics ; Chemistry ; Chemical engineering ; Chromatography ; Physical chemistry ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Enhanced Oil Recovery Techniques ; Carbon Dioxide Capture Technologies
Authors: Christophe A. Ndamyabera | Nabanita Chatterjee | Clive L. Oliver | Susan A. Bourne
Source: CrystEngComm (article, 2021-01-01)
Field: Chemistry — Inorganic Chemistry

Robust pyridylbenzoate metal–organic frameworks as sorbents for volatile solvents and gases Double-walled pyridylbenzoate MOFs display an order/disorder phase transition on solvation/desolvation. This allows the MOFs to retain structural integrity over multiple sorption cycles. Sorption ; Solvation ; Metal-organic framework ; Gas phase ; Materials science ; Chemical engineering ; Chemistry ; Adsorption ; Organic chemistry ; Solvent Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Industrial Gas Emission Control
Authors: Vladimir N. Khmelev | Roman N. Golykh | Sergey N. Tsyganok | Galina A. Bobrova
Source: WSEAS TRANSACTIONS ON FLUID MECHANICS (article, 2021-09-08)
Field: Materials Science — Materials Chemistry

Ultrasonic Exposure of the Liquid Film for Highly Efficient Gas Absorption A model of ultrasonic intensification of the absorption process is proposed, developed, and analyzed. For the first time, the model takes into account the effect of wave-like capillary perturbations of the liquid-gas surface and the acceleration of diffusion in the liquid volume on the absorption rate due to cavitation. According to the results of the model researches, the need for uniform sounding of the extended surface of the liquid film is established to accelerate the absorption of carbon dioxide and other harmful and target gaseous impurities by at least 3 times. The designs and layout of ultrasonic vibration radiators with an extended radiation surface are proposed. The results of measurements of the vibration amplitudes of the invented transducers showed that they have a relative deviation of the amplitude of no more than 0.2. The proposed approaches to the implementation of the process can be recommended for further research, the selection of optimal designs, and industrial applications to accelerate the absorption of gaseous impurities Absorption (acoustics) ; Materials science ; Ultrasonic sensor ; Impurity ; Amplitude ; Acoustics ; Diffusion ; Volume (thermodynamics) ; Vibration ; Optics ; Composite material ; Chemistry ; Thermodynamics ; Physics Ultrasound and Cavitation Phenomena ; Material Properties and Applications ; Freezing and Crystallization Processes