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Lagrange-Remap strategy for multi-material fluid-solid simulations using compressive limiters
In the present work, the Lagrange-Remap strategy proposed in [1] is extended to multi-material fluid-solid simulations. Both hypo-elastic and hyper-elastic material models are considered to describe the mechanical behavior of the solids. In practice, the deviatoric stress tensor (for hypo-elastic materials) and the left Cauchy-Green tensor (for isotropic hyper-elastic materials) are remapped, while the use of compressive limiters effectively reduces numerical diffusion during the remapping step. The simplicity of this diffuse interface approach is emphasized in the context of multi-material fluid-solid simulations. A series of Lagrange-Remap test cases, involving both solids and fluids, are conducted and compared with reference Lagrangian simulations, demonstrating the robustness and accuracy of the overall numerical strategy.
Chloride-induced corrosion mechanism and rate of enamel- and epoxy-coated deformed steel bars embedded in mortar
The chloride-induced corrosion mechanisms of uncoated, pure enamel (PE)-coated, mixed enamel (ME)-coated, double enamel (DE)-coated, and fusion bonded epoxy (FBE)-coated deformed steel bars embedded in mortar cylinders are investigated in 3.5 wt.% NaCl solution and compared through electrochemical tests and visual inspection. Corrosion initiated after 29 or 61 days of tests in all uncoated and enamel-coated steel bars, and after 244 days of tests in some FBE-coated steel bars. In active stage, DE- and FBE-coated steel bars are subjected to the highest and lowest corrosion rates, respectively. The uncoated and ME-coated steel bars revealed relatively uniform corrosion while the PE-, DE-, and FBE-coated steel bars experienced pitting corrosion around damaged coating areas. Due to the combined effect of ion diffusion and capillary suction, wet–dry cyclic immersion caused more severe corrosion than continuous immersion. Both exposure conditions affected the corrosion rate more significantly than the water–cement ratio in mortar design.
Residence time distribution in a structured packing unit for monitoring aerosol emissions
Solvent absorption in a structured packed column has been demonstrated as a viable option for post-combustion carbon capture. Amine emissions in the form of aerosol particles pose a major challenge that severely impacts the separation efficiency of the packed column. The aerosol particles quickly achieve the motion of the gas flow. In this context, residence time distribution (RTD) of the gaseous phase will provide insights for managing aerosol particles, thereby controlling amine loss in the packed column. Computational fluid dynamics (CFD) modeling of such columns is a multiscale problem because of a wide range of disparity in length scales. Accordingly, three-dimensional CFD simulations in the representative elementary unit of a structured packing are conducted using OpenFOAM. The RTD is analyzed in terms of residence time distribution function, mean residence time, and variance. Effects of the diffusivity and flow rates on RTD are extensively studied, and the dispersion coefficient is calculated using a one-dimensional axial dispersion model. Furthermore, RTDs computed in a smaller domain are extrapolated to a larger domain using a convolution integral. The computed and corresponding CFD models derived from the convolution integral match well at different flow rates and domain sizes. A comparison of RTD among different packing designs also is presented at a fixed number of repeating units and different flow rates.
Analyzing the co-evolution of green technology diffusion and consumers’ pro-environmental attitudes: An agent-based model
Massive diffusion of green technologies is significant for building a cleaner world. However, the process of technology diffusion is usually slow and complex. An in-depth understanding of the mechanism regarding green technology diffusion is an essential precondition for effectively stimulating this process. Green technology diffusion heavily involves both social and technological changes. Although existing studies have provided rich knowledge about identifying critical drivers and barriers affecting green technology diffusion, research that considers consumers’ pro-environmental attitudes and green technology diffusion as an evolving system is still sparse. Aiming at exploring the co-evolution of consumers’ pro-environmental attitudes and green technology diffusion, this paper builds an agent-based model that integrates the relative agreement model with technology diffusion theories to conduct a sequence of controlled numerical experiments, which progressively unveil how attitudinal and technological factors impact green technology diffusion. The main findings include that (1) improving consumers’ pro-environmental attitudes is prominently beneficial to green technology diffusion and maturation; (2) technology maturity has very limited impact on consumers’ first-time purchases but significantly affects consumers’ satisfaction, which would further impact consumers’ repeat purchases; (3) consumers that do not support green technologies frequently emerge during the evolution of attitudes (despite the high technology maturity), which corresponds to the emergence of the anti-environmental groups observed in the real world; (4) active interactions between non-adopters enable their attitudes to converge, which results in the polarization of consumers’ attitudes.
Molecular dynamics simulations of radiation cascade evolution near cellular dislocation structures in additively manufactured stainless steels
The dislocation dense cellular structures observed in additively manufactured (AM) stainless steels can allow these materials to have enhanced strength and ductility compared to conventionally manufactured materials. Effective design of radiation resistant materials often necessitates creating microstructures containing of a high density of dislocations that act as sinks for radiation induced defects. This work uses molecular dynamics simulations to study the impact of pre-existing defects on radiation damage in stainless steel 316L fabricated by the laser powder bed fusion process. The evolution of synthetically generated dislocations in a crystal system in response to multiple radiation collision cascades suggest that dislocation dense regions reduce the probability of surviving point defects forming clusters. This finding seems to result from the dislocation cores’ ability to absorb point defects, thereby limiting the formation of clusters during the recombination phase. However, after successive cascades, the ability of the dislocation entanglement to prevent defect formation is diminished and defect cluster formation trends to an equilibrium. Accordingly, it is hypothesized that in an experimental setting the dislocation cells will initially act as neutral sinks for point defects, potentially delaying the onset of radiation damage effects; but, these structures will be degraded due to radiation-enhanced diffusion and lose their effectiveness at doses above 1.5–2 displacements per atom. Nevertheless, the ability to produce complex and feature-specific microstructures suggests promise for the design of radiation tolerant materials using AM methods.
Ultrasonic synthesis and photocatalytic performance of metal-ions doped TiO{sub 2} catalysts under solar light irradiation
Graphical abstract: Display Omitted Highlights: ► We synthesized eight metal-ions doped TiO{sub 2} catalysts by a unique ultrasonic method. ► Mg-doped TiO{sub 2} showed the highest photocatalytic performance under solar light. ► Surface area of catalyst dominates the photocatalytic efficiency under solar light. ► Crystal property and visible light activity are less important than surface area. -- Abstract: Eight metal-ions doped TiO{sub 2} (M-TiO{sub 2}) were successfully synthesized by an ultrasonic method, including Fe, Co, Ce, Cr, Mn, Mg, Ni and Ag ions. Among them, the 1% Mg–TiO{sub 2} shows the highest photocatalytic efficiency under solar light, which was determined by degrading rhodamine B (RhB) molecules in an aqueous solution. The synthesized M-TiO{sub 2} samples were characterized by XRD, BET Surface area, TEM, XPS and diffuse reflectance spectrum. Effects of synthesis conditions and characterized properties on photocatalytic efficiency of the M-TiO{sub 2} were investigated comprehensively. A positive correlation between specific surface area and photocatalytic efficiency of the M-TiO{sub 2} was found across different synthesis conditions. However, no clear correlation with photocatalytic efficiency was observed for crystal structure and radii of doping ions of the M-TiO{sub 2}. XPS study indicates the change of oxidation states of Mn ions in Mn–TiO{sub 2} during synthesis procedure from the initial Mn{sup 2+} to a mixture of Mn{sup 3+} and Mn{sup 4+} ions. Dye sensitization mechanism was observed during the photocatalytic procedure of the Mg–TiO{sub 2}, which enhanced the degradation efficiency of the Mg–TiO{sub 2} under solar light. Finally, no obvious loss of photocatalytic activity was observed for the Mg–TiO{sub 2} after five cycles of RhB degradation.
High electrochemical performances of hierarchical hydrangea macrophylla like NiCo{sub 2}O{sub 4} and NiCo{sub 2}S{sub 4} as anode materials for Li-ion batteries
Graphical abstract: Mesoporous hydrangea macrophylla like NiCo{sub 2}O{sub 4} and NiCo{sub 2}S{sub 4} have been fabricated, which present excellent electrochemical performances as anode materials for Li-ion batteries. - Highlights: • Hierarchical NiCo{sub 2}O{sub 4} is successfully fabricated. • Hierarchical NiCo{sub 2}S{sub 4} is prepared via sulfide anion exchange. • The hierarchical NiCo{sub 2}O{sub 4} and NiCo{sub 2}S{sub 4} exhibit good electrochemical properties. - Abstract: In this work, hierarchical hydrangea macrophylla like NiCo{sub 2}O{sub 4} has been synthesized by solvothermal method followed by calcination treatment in air. By using Na{sub 2}S as sulfur source, the NiCo{sub 2}O{sub 4} is converted into NiCo{sub 2}S{sub 4}. Such hierarchical NiCo{sub 2}O{sub 4} exhibits a high specific capacity and excellent cycling stability (928 mAh g{sup −1} at a current density of 100 mA g{sup −1} after 100 cycles). Even at high current density of 2000 mA g{sup −1}, the electrode still delivers a specific capacity of 371 mAh g{sup −1} after 50 cycles. When the NiCo{sub 2}S{sub 4} is used as anode materials for lithium-ion batteries, a high discharge capacity of 1204 mAh g{sup −1} can be achieved. Meanwhile, the NiCo{sub 2}S{sub 4} electrode displays good cycling stability and rate capability. The excellent electrochemical performances can be attributed to the unique porous structure, which can effectively reduce the diffusion length for lithium ions and electrons, and alleviate volume expansion during the charge-discharge processes.
Strategies for Post-Synthetic Functionalization of Mesoporous Carbon Nanomaterial Surfaces
Most widely used carbon-based materials feature a bulk framework tolerant of extreme pH and temperature conditions while maintaining physical robustness, electrical conductivity, and biological relevance due to its inherent nontoxicity. At the nanoscale, the study of porous carbons has been of interest because of the enhanced accessible surface area relative to nonporous analogues. The evolution of synthetic techniques has developed structural allotropes with tunable internal pore diameter averages spanning from sub-nanometer to micron-plus sizes. Within the mesopore range, surface chemical phenomena abide by a kinetic-limited ruleset (ignoring the effects of bulk diffusion, as they do not pertain to this size regime). Further, mesopores provide sufficient volume and surface area for hosting guest species, including metal nanoparticles (MNP), polymers, small organics, and enzymes. These two unique features of mesoporous carbon (MC) drive interest in surface modifications to create new physicochemical functionality to these systems and their hosted species. As a result, the evolution of surface modification techniques has been scattered to disparate niches across the literature. This review compiles the array of elegant methods by which these carbon systems are topically engineered.
Hybrid model with dynamical sources for heavy-ion collisions at BES energies
We develop a (3+1)-dimensional hybrid evolution model for heavy-ion collisions with dynamical sources for the energy-momentum tensor and baryon current. During an initial pre-equilibrium stage based on UrQMD, the four-momenta and baryon numbers carried by secondary particles created within UrQMD are fed continuously, after a short thermalization time, into a (3+1)-dimensional viscous hydrodynamic evolution module including baryon transport. The sensitivity of the initial conditions to model parameters and the effect of baryon diffusion on the hydrodynamic evolution are studied.
Assessment of integral models for non-Boussinesq lazy plumes using numerical simulations
Integral modelling of turbulent buoyant plumes is crucial for rapid predictions of plume characteristics. While the governing equations are typically derived using self-similarity and a Boussinesq approximation, these assumptions may not hold for plumes originating from finite-area sources with large density ratios. Here, this work evaluates the accuracy of integral-scale models for non-Boussinesq lazy plumes using high-fidelity numerical simulations of turbulent helium plumes. We analyse the plume kinematics by computing vertical fluxes, plume radius and radial profiles, establishing some disparities between common practice and physical accuracy. We identify how the definition of the plume radius changes the perception of the plume structure when the flow is not self-similar and derive a relationship between the flux-based and threshold-based definitions without requiring self-similarity. We then examine the plume dynamics by evaluating the source terms from the governing plume equations. Our results support neglecting diffusive and viscous effects but emphasise the importance of the mean pressure gradient, even in the self-similar regime. Two coefficients need to be modelled: the well-known entrainment coefficient and the lesser-known momentum correction coefficient, which is a correction required for the momentum equation to account for self-similar and slender approximations. The momentum correction coefficient is found to be approximately constant and slightly greater than the assumed value of 1. The standard entrainment coefficient models perform well up to a local Richardson number three times the asymptotic value but overpredict entrainment for larger Richardson numbers. We propose a correction using the known finite limit of entrainment at infinite Richardson number.
Chemical Potential Driven Reorganization of Anions between Stern and Diffuse Layers at the Air/Water Interface
We report ion adsorption and transfer at charged interfaces play key roles in various industrial and environmental processes. Molecular scale details of ion-ion, ion-water, and ion-surface interactions are still debated. Complex ions, such as SCN - and SeCN - , are particularly interesting due to their unexpected adsorption trends. Here, we combine vibrational sum frequency generation (VSFG) spectroscopy and surface-sensitive synchrotron X-ray studies to provide a detailed description of SeCN - adsorption at a floating charged monolayer. Polarimetry studies show that the average orientation of SeCN - anions with respect to the surface normal decreases from 45° to 22° with the increasing KSeCN concentration. Interfacial SeCN - coverage saturates at very low bulk concentrations, but their orientational organization, distribution between Stern and diffuse layers, and effects on the hydrogen-bonding network of the interfacial water continue to change with increasing bulk KSeCN concentration. These results show that the increasing chemical potential may lead to further reorganization of the adsorbed ions, even though the total interfacial ion population does not change. The reorganization of the interfacial ions and the water may be very important in chemical separations of heavy metals, where metal-anion complexes drive the selective ion transfer at aqueous interfaces.
Electrospun Conjugated Polymer/Fullerene Hybrid Fibers: Photoactive Blends, Conductivity through Tunneling-AFM, Light Scattering, and Perspective for Their Use in Bulk-Heterojunction Organic Solar Cells
Hybrid conjugated polymer/fullerene filaments based on MEH-PPV/PVP/PCBM were prepared by electrospinning, and their properties were assessed by scanning electron, atomic and lateral-force, tunneling, and confocal microscopies, as well as by attenuated-total-reflection Fourier transform infrared spectroscopy, photoluminescence quantum yield, and spatially resolved fluorescence. Highlighted features include the ribbon shape of the realized fibers and the persistence of a network serving as a template for heterogeneous active layers in solar cell devices. A set of favorable characteristics is evidenced in this way in terms of homogeneous charge-transport behavior and formation of effective interfaces for diffusion and dissociation of photogenerated excitons. The interaction of the organic filaments with light, exhibiting specific light-scattering properties of the nanofibrous mat, might also contribute to spreading incident radiation across the active layers, thus potentially enhancing photovoltaic performance. Finally, this method might be applied to other electron donor–electron acceptor material systems for the fabrication of solar cell devices enhanced by nanofibrillar morphologies embedding conjugated polymers and fullerene compounds.
Dynamics of Nanoscale Dendrite Formation in Solution Growth Revealed Through in Situ Liquid Cell Electron Microscopy
Formation mechanisms of dendrite structures have been extensively explored theoretically, and many theoretical predictions have been validated for micro- or macroscale dendrites. However, it is challenging to determine whether classical dendrite growth theories are applicable at the nanoscale due to the lack of detailed information on the nanodendrite growth dynamics. Here, we study iron oxide nanodendrite formation using liquid cell transmission electron microscopy (TEM). We observe "seaweed"-like iron oxide nanodendrites growing predominantly in two dimensions on the membrane of a liquid cell. By tracking the trajectories of their morphology development with high spatial and temporal resolution, it is possible to explore the relationship between the tip curvature and growth rate, tip splitting mechanisms, and the effects of precursor diffusion and depletion on the morphology evolution. We show that the growth of iron oxide nanodendrites is remarkably consistent with the existing theoretical predictions on dendritic morphology evolution during growth, despite occurring at the nanoscale.
Significant Phonon Drag Enables High Power Factor in the AlGaN/GaN Two-Dimensional Electron Gas
In typical thermoelectric energy harvesters and sensors, the Seebeck effect is caused by diffusion of electrons or holes in a temperature gradient. However, the Seebeck effect can also have a phonon drag component, due to momentum exchange between charge carriers and lattice phonons, which is more difficult to quantify. In this work, we present the first study of phonon drag in the AlGaN/GaN two-dimensional electron gas (2DEG). We find that phonon drag does not contribute significantly to the thermoelectric behavior of devices with ~100 nm GaN thickness, which suppresses the phonon mean free path. Yet, when the thickness is increased to ~1.2 μm, up to 32% (88%) of the Seebeck coefficient at 300 K (50 K) can be attributed to the drag component. In turn, the phonon drag enables state-of-the-art thermoelectric power factor in the thicker GaN film, up to ~40 mW m –1 K –2 at 50 K. By measuring the thermal conductivity of these AlGaN/GaN films, we show that the magnitude of the phonon drag can increase even when the thermal conductivity decreases. Decoupling of thermal conductivity and Seebeck coefficient could enable important advancements in thermoelectric power conversion with devices based on 2DEGs.
Simulations of Cyclic Voltammetry for Electric Double Layers in Asymmetric Electrolytes: A Generalized Modified Poisson-Nernst-Planck Model
This paper presents a generalized modified Poisson–Nernst–Planck (MPNP) model derived from first principles based on excess chemical potential and Langmuir activity coefficient to simulate electric double-layer dynamics in asymmetric electrolytes. The model accounts simultaneously for (1) asymmetric electrolytes with (2) multiple ion species, (3) finite ion sizes, and (4) Stern and diffuse layers along with Ohmic potential drop in the electrode. It was used to simulate cyclic voltammetry (CV) measurements for binary asymmetric electrolytes. The results demonstrated that the current density increased significantly with decreasing ion diameter and/or increasing valency |z i | of either ion species. By contrast, the ion diffusion coefficients affected the CV curves and capacitance only at large scan rates. Dimensional analysis was also performed, and 11 dimensionless numbers were identified to govern the CV measurements of the electric double layer in binary asymmetric electrolytes between two identical planar electrodes of finite thickness. A self-similar behavior was identified for the electric double-layer integral capacitance estimated from CV measurement simulations. Two regimes were identified by comparing the half cycle period τ CV and the “RC time scale” τ RC corresponding to the characteristic time of ions’ electrodiffusion. For τ RC ← τ CV , quasi-equilibrium conditions prevailed and the capacitance was diffusion-independent while for τ RC → τ CV , the capacitance was diffusion-limited. The effect of the electrode was captured by the dimensionless electrode electrical conductivity representing the ratio of characteristic times associated with charge transport in the electrolyte and that in the electrode. The model developed here will be useful for simulating and designing various practical electrochemical, colloidal, and biological systems for a wide range of applications.
Low-Field Nuclear Magnetic Resonance Characterization of Carbonate and Sandstone Reservoirs From Rock Spring Uplift of Wyoming
Laboratory measurements including gas (N 2 ) porosity and permeability, time-domain nuclear magnetic resonance, thin section, and scanning electron microscopy analysis were conducted to obtain petrographical and petrophysical descriptions of the Weber Sandstone and Madison Limestone at the Rock Spring Uplift, a potential carbon dioxide storage site in Southwestern Wyoming. The relationships between pore structures, such as pore geometry, pore-size distribution, pore network, and porosity/permeability are investigated. First, using thin sections combined with scanning electron microscopy for pore structures description, all samples are described in detail from the geological, petrographysical, and diagenetic viewpoint. Results show that within the Madison Limestone, pore types include intercrystalline, vuggy, moldic, or mixed (combination of all other pore types). Both moldic and vuggy pore types are associated with samples of high porosity and permeability. Nuclear magnetic resonance relaxation time distributions show either bimodal or multimodal distributions. Large relaxation time components are associated with samples with large pores, whereas small components are dominated by small pores. The T 2 geometric mean correlates well with gas permeability. Additionally, short-time diffusion coefficients (D) were measured by pulsed field gradient method using a series of gradient strengths. We found that diffusion coefficient distributions correlate with the corresponding T 2 distributions for macropores. By comparing the dominant peak position of T 2 distributions and their corresponding diffusion coefficient distributions, we predicted the surface relaxivity of different rock types. We found that surface relaxivities of Weber Sandstone samples can be well predicted, while for Madison Limestone samples, surface relaxivities are overestimated due to diffusive pore coupling effect.