jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sebastian Zimmermann | Clarissa Schönecker
Source: arXiv (Cornell University) (preprint, 2023-05-18)
Field: Materials Science — Surfaces, Coatings and Films

Analytical models for pressure-driven Stokes flow through superhydrophobic and liquid infused tubes and annular pipes Analytical expressions for the velocity field and the effective slip length of pressure-driven Stokes flow through slippery pipes and annuli with rotationally symmetrical longitudinal slits are derived. Specifically, the developed models incorporate a finite local slip length or shear stress along the slits and thus go beyond the assumption of perfect slip commonly employed for superhydrophobic surfaces. Thereby, they provide the possibility to assess the influence of both the viscosity of the air or other fluid that is modelled to fill the slits as well as the influence of the micro-geometry of these slits. Firstly, expressions for tubes and annular pipes with superhydrophobic or slippery walls are provided. Secondly, these solutions are combined to a tube-within-a circular pipe scenario, where one fluid domain provides a slip to the other. This scenario is interesting as an application to achieve stable fluid-fluid interfaces. With respect to modelling, it illustrates the specification of the local slip length depending on a linked flow field. The comparisons of the analytically calculated solutions with numerical simulations shows excellent agreement. The results of this article thus represent an important instrument for the design and optimization of slippage along surfaces in circular geometries. Mechanics ; Slip (aerodynamics) ; Slippage ; Pressure drop ; Shear stress ; Computational fluid dynamics ; Tube (container) ; Fluid dynamics ; Flow (mathematics) ; Fluid pressure ; Materials science ; Physics ; Composite material ; Thermodynamics Surface Modification and Superhydrophobicity ; Fluid Dynamics and Vibration Analysis ; Fluid Dynamics and Thin Films
Authors: Oussama Benhacene | Rachid Boucetta
Source: International Journal of Heat and Technology (article, 2023-10-31)
Field: Chemistry — Analytical Chemistry

Impact of Upward Turbulent Flow on Wax Deposition in Heavy Viscous Oil Pipelines: A Numerical Simulation Wax deposition in crude oil pipelines is a significant challenge that escalates under turbulent flow conditions.This phenomenon is initiated by the cooling of crude oil during its conveyance, causing wax constituents to solidify and adhere to the pipeline walls via molecular diffusion.This study embarks on an investigation of the impact of fluid flow velocity on wax accumulation in pipelines transporting heavy, viscous, and wax-laden fluids, such as crude oil.A rigorous exploration of this behavior was conducted, intertwining fundamental principles from fluid dynamics, heat transfer, and mass transport.The resultant complex governing equations were tackled utilizing numerical approaches.Our findings reveal a notable trend: an acceleration in fluid flow speed prompts an increase in pipeline wax deposition.The outcomes of this study bear substantial implications for pipeline management and construction, underlining the necessity to account for flow velocity to optimize operations, minimize maintenance, and promote cost-effective transportation of heavy, viscous fluids.This research initiates a critical conversation on the role of flow velocity in wax deposition, opening avenues for future investigations and potential mitigation strategies. Turbulence ; Petroleum engineering ; Pipeline transport ; Deposition (geology) ; Mechanics ; Viscous flow ; Flow (mathematics) ; Wax ; Environmental science ; Geology ; Marine engineering ; Geotechnical engineering ; Materials science ; Engineering ; Environmental engineering ; Physics ; Composite material ; Geomorphology Petroleum Processing and Analysis
Authors: Pieterjan Robbe | David Andersson | Luc Bonnet | Tiernan Casey | Michael W D Cooper | Christopher R. Matthews | Khachik Sargsyan | Habib N. Najm
Source: arXiv (Cornell University) (preprint, 2023-02-17)
Field: Materials Science — Materials Chemistry

Bayesian calibration with summary statistics for the prediction of xenon diffusion in UO2 nuclear fuel The evolution and release of fission gas impacts the performance of UO2 nuclear fuel. We have created a Bayesian framework to calibrate a novel model for fission gas transport that predicts diffusion rates of uranium and xenon in UO2 under both thermal equilibrium and irradiation conditions. Data sets are taken from historical diffusion, gas release, and thermodynamic experiments. These data sets consist invariably of summary statistics, including a measurement value with an associated uncertainty. Our calibration strategy uses synthetic data sets in order to estimate the parameters in the model, such that the resulting model predictions agree with the reported summary statistics. In doing so, the reported uncertainties are effectively reflected in the inferred uncertain parameters. Furthermore, to keep our approach computationally tractable, we replace the fission gas evolution model by a polynomial surrogate model with a reduced number of parameters, which are identified using global sensitivity analysis. We discuss the efficacy of our calibration strategy, and investigate how the contribution of the different data sets, taken from multiple sources in the literature, can be weighted in the likelihood function constructed as part of our Bayesian calibration setup, in order to account for the different number of data points in each set of data summaries. Our results indicate a good match between the calibrated diffusivity and non-stoichiometry predictions and the given data summaries. We demonstrate a good agreement between the calibrated xenon diffusivity and the established fit from Turnbull et al. (1982), indicating that the dominant uranium vacancy diffusion mechanism in the model is able to capture the trends in the data. Calibration ; Bayesian probability ; Diffusion ; Xenon ; Thermal diffusivity ; Fission ; Fission products ; Uncertainty quantification ; Sensitivity (control systems) ; Statistical physics ; Computer science ; Statistics ; Physics ; Nuclear physics ; Mathematics ; Thermodynamics ; Neutron Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Radioactive element chemistry and processing
Authors: Parisa Khodabakhshi | Olena Burkovska | Karen Willcox | Max Gunzburger
Source: arXiv (Cornell University) (preprint, 2023-10-16)
Field: Materials Science — Materials Chemistry

Multifidelity Methods for Uncertainty Quantification of a Nonlocal Model for Phase Changes in Materials This study is devoted to the construction of a multifidelity Monte Carlo (MFMC) method for the uncertainty quantification of a nonlocal, non-mass-conserving Cahn-Hilliard model for phase transitions with an obstacle potential. We are interested in the estimation of the expected value of an output of interest (OoI) that depends on the solution of the nonlocal Cahn-Hilliard model. As opposed to its local counterpart, the nonlocal model captures sharp interfaces without the need for significant mesh refinement. However, the computational cost of the nonlocal Cahn-Hilliard model is higher than that of its local counterpart with similar mesh refinement, inhibiting its use for outer-loop applications such as uncertainty quantification. The MFMC method augments the desired high-fidelity, high-cost OoI with a set of lower-fidelity, lower-cost OoIs to alleviate the computational burden associated with nonlocality. Most of the computational budget is allocated to sampling the cheap surrogate models to achieve speedup, whereas the high-fidelity model is sparsely sampled to maintain accuracy. For the non-mass-conserving nonlocal Cahn-Hilliard model, the use of the MFMC method results in, for a given computational budget, about one-order-of-magnitude reduction in the mean-squared error of the expected value of the OoI relative to that of the Monte Carlo method. Quantum nonlocality ; Monte Carlo method ; Uncertainty quantification ; Speedup ; Reduction (mathematics) ; Statistical physics ; Fidelity ; Mathematical optimization ; Surrogate model ; Computer science ; Applied mathematics ; Computation ; Sampling (signal processing) ; Mathematics ; Algorithm ; Physics ; Statistics Microstructure and mechanical properties ; X-ray Diffraction in Crystallography ; High Temperature Alloys and Creep
Authors: V. B. Jayakrishnan | S. K. Mishra | Rachna Selvamani | Debasis Sen | P. U. Sastry
Source: ECS Journal of Solid State Science and Technology (article, 2023-12-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

AC Conductivity and Dielectric Constant of Fast Ion-Electronic Conductor AgI-C The conductivity, dielectric constant and crystal structure of the superionic-electronic conductor AgI-porous carbon composites have been investigated at various temperatures and carbon concentrations ( ϕ ≤ 10%). At a fixed temperature, both conductivity and dielectric constant exhibit anomalous variation with ϕ showing maxima of the values. We observed significant differences in the behavior between the superionic ( α ) phase and insulating ( β ) phase. By incorporating carbon, the conductivity increases by four times in the β phase and six times in the α phase whereas the dielectric constant increases by five times and eight times respectively. Unlike in the β phase, the conductivity of the α phase exhibits two distinct maxima whereas the dielectric constant exhibits different features of the profiles in different frequency regions in the α phase. Also, the peak value of these properties exhibits power-law dependence on the frequency in both phases but with different values for the exponents. Dielectric ; Materials science ; Conductivity ; Phase (matter) ; Conductor ; Condensed matter physics ; Ion ; Electrical resistivity and conductivity ; Analytical Chemistry (journal) ; Composite material ; Physical chemistry ; Chemistry ; Physics ; Optoelectronics Supercapacitor Materials and Fabrication ; Advanced Battery Materials and Technologies ; Conducting polymers and applications
Authors: Faiz Ahmad | Benjamin J. Civiletti | Peter Monk | Akhlesh Lakhtakia
Source:  (article, 2023-02-01)
Field: Materials Science — Surfaces, Coatings and Films

Double-layer antireflection coatings for CIGS thin-film solar cells Antireflection coatings are vital for reducing loss due to optical reflection in photovoltaic solar cells. A single-layer magnesium fluoride (MgF<sub>2</sub>) antireflection coating is usually used in thinfilm CIGS solar cells. According to optics, this coating can be effective only for a narrow spectral regime. Further reduction of reflection loss may require an optimal single-layer or multi-layer coating. Hence, we optimized the refractive indices and thicknesses of single- and double-layer antireflection coatings for CIGS solar cells containing a CIGS absorber layer with: (i) homogeneous bandgap, (ii) linearly graded bandgap, or (iii) nonlinearly graded bandgap. A relative enhancement of up to 1.83% is predicted with an optimal double-layer antireflection coating compared to the efficiency with a single-layer antireflection coating. Materials science ; Copper indium gallium selenide solar cells ; Layer (electronics) ; Optoelectronics ; Coating ; Band gap ; Optics ; Anti-reflective coating ; Reflection (computer programming) ; Solar cell ; Magnesium fluoride ; Thin film ; Reflection loss ; Composite material ; Nanotechnology Optical Coatings and Gratings ; solar cell performance optimization ; Chalcogenide Semiconductor Thin Films
Authors: Mohamed Yacine Nasri | Azeddine Belhamri
Source: International Journal of Heat and Technology (article, 2023-04-30)
Field: Materials Science — Polymers and Plastics

A Semi-Empirical Approach for Predicting the Effects of Shrinkage on the Convective Mass Transfer Evolution During the Solar Drying of Foodstuffs This study analyzes and compares convective mass transfer coefficients: obtained directly from the drying kinetics and considering the theoretical diffusion model, taking into account shrinkage effect.Theoretical analysis allowed obtaining a modified Biot number.The reduction of the wet exchange surface is identified, from measurements of the drying kinetics, shrinkage phenomenon, surface temperature and parameters of dying air.This is the external surface, concerned with the exchanges with drying air.A significant decrease occurs at the beginning of the drying process and tends to a value close to zero when the product is dry.The evolution of convective mass transfer coefficient, during the drying process, can be evaluated.An important drop is observed.The decreasing of the convective mass transfer coefficient, during the drying process of shrinking products, is evaluated. Shrinkage ; Mass transfer ; Convection ; Materials science ; Mechanics ; Composite material ; Physics Textile materials and evaluations ; Food Drying and Modeling ; Freezing and Crystallization Processes
Authors: Jovani L. Fávero | Paulo L.C. Lage | Flávio S. Francisco | Tissiana Carla de Almeida Gomes Machado | Luiz Fernando L.R. Silva | Fabio Pereira dos Santos
Source: The Canadian Journal of Chemical Engineering (article, 2023-08-31)
Field: Chemistry — Analytical Chemistry

Simulating the displacement of a heavy oil by a lighter oil in an offshore production line Abstract An analysis was conducted on the displacement of a heavy fluid by a miscible light fluid in the flow assurance operation of injecting diesel oil to displace heavy oil in an insulated offshore production line. A three‐dimensional computational fluid dynamics model was developed and implemented in OpenFOAM®. It stimulates the production stages, no‐touch time, and oil displacement, considering heat transfer through natural convection and conjugated heat transfer through the solid layers of the pipeline. The specific test case focused on the first 180 m of an existing offshore production line. The simulations revealed two primary mechanisms of mixing: turbulence and secondary flows generated by the pipeline curves. Remarkably, the results demonstrate that by injecting a volume of lighter oil 1.3 times the pipeline volume, approximately 90%–95% of the heavy oil can be effectively removed. Submarine pipeline ; Petroleum engineering ; Displacement (psychology) ; Natural convection ; Flow assurance ; Pipeline (software) ; Heat transfer ; Turbulence ; Volume (thermodynamics) ; Environmental science ; Marine engineering ; Flow (mathematics) ; Fluid dynamics ; Pipeline transport ; Mechanics ; Diesel fuel ; Computational fluid dynamics ; Line (geometry) ; Engineering ; Waste management ; Mechanical engineering ; Geotechnical engineering ; Environmental engineering ; Physics ; Chemistry ; Thermodynamics Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Fluid Dynamics and Mixing
Authors: S. Spigarelli | Michael Regev | Alberto Santoni
Source: Preprints.org (preprint, 2023-06-08)
Field: Materials Science — Materials Chemistry

Oxidation Effects on Short-Term Creep Response in Air of Commercially Pure Titanium (CP-2 Ti) The creep response of commercially pure titanium was investigated in air at 550, 600 and 650°C, to assess the effect of oxidation on the mechanical response. Experiments demonstrated that exposure at high temperature produced a marked reduction of the minimum creep rate under a given applied stress. Microhardness measurements showed that a hardened zone forms in proximity of the surface, due to oxygen penetration into metal. A simplified composite-model was then used to describe the creep response. In this model, the sample consisted of two zones, the hard case, enriched in oxygen, and the soft pure-titanium core, both creeping with similar strain rates. Calculation led to an estimation of the dependence of the minimum creep rate on stress and temperature for the hard high-oxygen zone. The simplified composite-model here presented gave an excellent description of experimental creep data for pure titanium tested in air and also provided a reliable picture of the effect of oxidation on complex Ti-alloys. Creep ; Materials science ; Titanium ; Composite number ; Oxygen ; Metallurgy ; Indentation hardness ; Composite material ; Metal ; Oxide ; Microstructure ; Chemistry Titanium Alloys Microstructure and Properties ; Nuclear Materials and Properties ; Intermetallics and Advanced Alloy Properties
Authors: V. F. Onyshchenko | Л. А. Карачевцева | M. D. Tymochko | K. V. Andrieieva | N. Dmytruk | A. Z. Evmenova
Source: Journal of Nano- and Electronic Physics (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Optics of Macroporous Silicon with Through Pores Journal of Nano- and Electronic Physics. Scientific journal. ISSN: 2077-6772. Journal abbreviation: J. Nano- Electron. Phys. No page charges. All articles are freely available on-line. Issued 4 times per year. Publisher: Sumy State University. (Sumy, Ukraine) Silicon ; Materials science ; Transmittance ; Refractive index ; Absorption (acoustics) ; Reflection (computer programming) ; Optics ; Scattering ; Attenuation coefficient ; Volume fraction ; Porous silicon ; Total internal reflection ; Optoelectronics ; Composite material Silicon Nanostructures and Photoluminescence ; Anodic Oxide Films and Nanostructures ; Nanowire Synthesis and Applications
Authors: Giuseppe Ronco | Abel Martínez-Suárez | Davide Tedeschi | Matteo Savaresi | A. Hierro‐Rodríguez | S. McVitie | Sandra Stroj | Johannes Aberl | Moritz Brehm | Víctor M. García‐Suárez | Michele B. Rota | Pablo Jesús Alonso González | Javier Martín‐Sánchez | Rinaldo Trotta
Source: arXiv (Cornell University) (preprint, 2023-01-24)
Field: Materials Science — Materials Chemistry

Strain-induced dynamic control over the population of quantum emitters in two-dimensional materials The discovery of quantum emitters (QEs) in two-dimensional materials (2D) has triggered a surge of research to assess their suitability for quantum photonics. While their microscopic origin is still the subject of intense studies, position-controlled QEs are routinely fabricated using static strain gradients, which are used to drive excitons towards localized regions of the crystal where quantum light emission takes place. However, the use of strain in a dynamic fashion to control the brightness of single-photon sources in 2D materials has not been explored so far. In this work, we address this challenge by introducing a novel hybrid semiconductorpiezoelectric device in which WSe2 monolayers are integrated onto piezoelectric pillars that provide both static and dynamic strains. The static strains are first used to induce the formation of QEs, whose emission shows photon anti-bunching. Their energy and brightness are then controlled via the application of voltages to the piezoelectric pillars. Numerical simulations combined with drift-diffusion equations show that these effects are due to a strain-induced modification of the confining-potential landscape, which in turn leads to a net redistribution of excitons among the different QEs. Our work provides a method to dynamically control the brightness of single photon sources based on 2D materials. Piezoelectricity ; Quantum ; Materials science ; Population ; Photon ; Exciton ; Optoelectronics ; Photonics ; Semiconductor ; Nanotechnology ; Physics ; Condensed matter physics ; Optics ; Quantum mechanics ; Composite material 2D Materials and Applications ; Nanowire Synthesis and Applications ; Mechanical and Optical Resonators
Authors: Mahsa Yarhorhosseini | Shahrzad Javanshir | Ahmad Shahir Sadr | Milad Noori | Navid Dastyafteh | Maryam Esmkhani | Aida Iraji | Mohammad Mahdavi
Source: BMC Chemistry (article, 2023-11-20)
Field: Chemistry — Organic Chemistry

Environmentally friendly catalyst- and solvent-free synthesis of 2-anilino nicotinic acids derivatives as potential lead COX inhibitors In this study, an environmentally friendly, solvent- and catalyst-free synthesis of 2-anilino nicotinic acids derivatives is reported. This operationally simple and green procedure was applied to a selection of primary aromatic amines giving rise to 23 derivatives of 2-anilino nicotinic acids in a very short reaction time (15-120 min) with good to excellent yield. Next, similarity searches were executed on these derivatives to find the possible biological target. These products were screened for inhibition of COX-1 and COX-2 by molecular docking and dynamic studies. In silico studies revealed that among these derivatives, the structure 10 bearing meta-chlorine substitutions could act as COX-1 and COX-2 inhibitors. These results can be used in designing important lead compounds for further development as potential anti-inflammatory drugs. Environmentally friendly ; Chemistry ; Catalysis ; Nicotinic agonist ; Combinatorial chemistry ; Yield (engineering) ; Organic chemistry ; Biochemistry ; Materials science ; Biology Synthesis and biological activity ; Synthesis and Biological Evaluation ; Computational Drug Discovery Methods
Authors: Xiaoyang Wang | Yixing Wen | Yu Wang | Wei Li | Xueguang Lu | Wei You
Source: ChemRxiv (preprint, 2023-10-18)
Field: Chemistry — Organic Chemistry

7-Oxa-2,3-diazanorbornene (ODAN): A One-Step Accessible Monomer for Living ROMP to Produce Backbone-Biodegradable Polymers Traditional ring-opening metathesis polymerization (ROMP) reactions exhibit broad functional group compatibility and precise control over polymer architectures, albeit with non-biodegradable backbones. Recent progress has resulted in a series of biode-gradable ROMP products with diverse cleavable functional groups, yet the majority of the monomers display moderate to low ring strain, which restricts their living polymerization reactivity. In this study, a novel category of readily available 7-oxa-2,3-diazanorbornenes (ODAN) is presented, which exhibits the highest ring strain (22.8 kcal/mol) compared to existing degradable ROMP monomers. This trait endows ODAN with the ability to perform living polymerization reactions, generating narrowly dis-persed homopolymers, block copolymers, and statistical copolymers with various cyclic olefin comonomers, thereby enabling pre-cise control over distribution of the biodegradable functional groups. Additionally, the resultant polymers comprise directly con-nected allyl hemiaminal ether and urethane units, which are hydrolysable at controllable rates. Thus, these well-defined, structure-tunable, and backbone-biodegradable ROMP polymers are applied as nano-etching materials and biodegradable delivery carriers. ROMP ; Polymerization ; Monomer ; Copolymer ; Ring-opening metathesis polymerisation ; Polymer ; Polymer chemistry ; Materials science ; Ring-opening polymerization ; Metathesis ; Composite material Synthetic Organic Chemistry Methods ; Synthesis and properties of polymers ; Model-Driven Software Engineering Techniques