Atomic and micro-structure features of nanoporous aluminosilicate glasses from reactive molecular dynamics simulations
Not provided.
Materials Science↗
SEARCH · Engineering Papers
Results for “diffuse layer model”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
SPRUCE Methane Transport in Plants at S1 Bog, Marcell Experimental Forest, Minnesota, 2017-2019
This data set contains measurements of methane (CH4) transport by plants (both ground-layer and trees) and diffusion, as well as whole-plot emissions, taken in September 2018 and June 2019 in S1 Bog outside of the SPRUCE (Spruce and Peatland Responses Under Changing Environments) experimental enclosures. Additionally, CH4 and carbon dioxide (CO2) stable isotope data in porewater and atmospheric emissions were taken in July 2017 in the SPRUCE enclosures to explore the relative magnitude of CH4 oxidation. Episodic ebullition rates for S1 Bog are taken from Gill et al. (2017). Methane transport is an important component of many ecosystem models of peatlands. The results were compared to two methane models that have been developed for the SPRUCE project, ELM-SPRUCE (Earth Land Model) and TECO_SPRUCE (Terrestrial ECOsystem model). This dataset contains six data files in comma separate (.csv) format. Additional metadata are provided: six data dictionaries and a file-level metadata file in comma separate (.csv) format and a user guide in PDF (*.pdf) format.
54 ENVIRONMENTAL SCIENCES↗
Forward- and reverse-bias tunneling effects in n/+/p silicon solar cells
Excess currents due to field-assisted tunneling in both forward and reverse bias directions have been observed in n(+)-p silicon solar cells. These currents arise from the effect of conducting paths produced in the depletion layer by n(+) diffusion and cell processing. Forward-bias data indicate a small potential barrier with height of 0.04 eV at the n(+) end of conducting paths. Under reverse bias, excess tunneling currents involve a potential barrier at the p end of the conducting paths, the longer paths being associated with smaller barrier heights and dominating at the lower temperatures. Low-reverse-bias data give energy levels of 0.11 eV for lower temperatures (253-293 K) and 0.35 eV for higher temperatures (293-380 K). A model is suggested to explain the results.
Garlick, G. F. J.↗
Direct simulations of chemically reacting turbulent mixing layers
The report presents the results of direct numerical simulations of chemically reacting turbulent mixing layers. The work consists of two parts: (1) the development and testing of a spectral numerical computer code that treats the diffusion reaction equations; and (2) the simulation of a series of cases of chemical reactions occurring on mixing layers. The reaction considered is a binary, irreversible reaction with no heat release. The reacting species are nonpremixed. The results of the numerical tests indicate that the high accuracy of the spectral methods observed for rigid body rotation are also obtained when diffusion, reaction, and more complex flows are considered. In the simulations, the effects of vortex rollup and smaller scale turbulence on the overall reaction rates are investigated. The simulation results are found to be in approximate agreement with similarity theory. Comparisons of simulation results with certain modeling hypotheses indicate limitations in these hypotheses. The nondimensional product thickness computed from the simulations is compared with laboratory values and is found to be in reasonable agreement, especially since there are no adjustable constants in the method.
Riley, J. J.↗
New Concepts for Refinement of Cumulus Parameterization in GCM's the Arakawa-Schubert Framework
Several state-of-the-art models including the one employed in this study use the Arakawa-Schubert framework for moist convection, and Sundqvist formulation of stratiform. clouds, for moist physics, in-cloud condensation, and precipitation. Despite a variety of cloud parameterization methodologies developed by several modelers including the authors, most of the parameterized cloud-models have similar deficiencies. These consist of: (a) not enough shallow clouds, (b) too many deep clouds; (c) several layers of clouds in a vertically demoralized model as opposed to only a few levels of observed clouds, and (d) higher than normal incidence of double ITCZ (Inter-tropical Convergence Zone). Even after several upgrades consisting of a sophisticated cloud-microphysics and sub-grid scale orographic precipitation into the Data Assimilation Office (DAO)'s atmospheric model (called GEOS-2 GCM) at two different resolutions, we found that the above deficiencies remained persistent. The two empirical solutions often used to counter the aforestated deficiencies consist of a) diffusion of moisture and heat within the lower troposphere to artificially force the shallow clouds; and b) arbitrarily invoke evaporation of in-cloud water for low-level clouds. Even though helpful, these implementations lack a strong physical rationale. Our research shows that two missing physical conditions can ameliorate the aforestated cloud-parameterization deficiencies. First, requiring an ascending cloud airmass to be saturated at its starting point will not only make the cloud instantly buoyant all through its ascent, but also provide the essential work function (buoyancy energy) that would promote more shallow clouds. Second, we argue that training clouds that are unstable to a finite vertical displacement, even if neutrally buoyant in their ambient environment, must continue to rise and entrain causing evaporation of in-cloud water. These concepts have not been invoked in any of the cloud parameterization schemes so far. We introduced them into the DAO-GEOS-2 GCM with McRAS (Microphysics of Clouds with Relaxed Arakawa-Schubert Scheme).
Sud, Y. C.↗
Numerical and Experimental Investigations on the Ignition Behavior of OME
On the path towards climate-neutral future mobility, the usage of synthetic fuels derived from renewable power sources, so-called e-fuels, will be necessary. Oxygenated e-fuels, which contain oxygen in their chemical structure, not only have the potential to realize a climate-neutral powertrain, but also to burn more cleanly in terms of soot formation. Polyoxymethylene dimethyl ethers (PODE or OMEs) are a frequently discussed representative of such combustibles. However, to operate compression ignition engines with these fuels achieving maximum efficiency and minimum emissions, the physical-chemical behavior of OMEs needs to be understood and quantified. Especially the detailed characterization of physical and chemical properties of the spray is of utmost importance for the optimization of the injection and the mixture formation process. The presented work aimed to develop a comprehensive CFD model to specify the differences between OMEs and dodecane, which served as a reference diesel-like fuel, with regards to spray atomization, mixing and auto-ignition for single- and multi-injection patterns. The simulation results were validated against experimental data from a high-temperature and high-pressure combustion vessel. The sprays’ liquid and vapor phase penetration were measured with Mie-scattering and schlieren-imaging as well as diffuse back illumination and Rayleigh-scattering for both fuels. To characterize the ignition process and the flame propagation, measurements of the OH* chemiluminescence of the flame were carried out. Significant differences in the ignition behavior between OMEs and dodecane could be identified in both experiments and CFD simulations. Liquid penetration as well as flame lift-off length are shown to be consistently longer for OMEs. Zones of high reaction activity differ substantially for the two fuels: Along the spray center axis for OMEs and at the shear boundary layers of fuel and ambient air for dodecane. Additionally, the transient behavior of high temperature reactions for OME is predicted to be much faster.
33 ADVANCED PROPULSION SYSTEMS↗
Thermal stability of 3D interface Cu/Nb nanolaminates
Nanocrystalline alloys are promising structural materials yet lack thermal stability in many cases. Recent work shows that interface structure has an outsize effect on the thermal behavior of nanostructured alloys. Here, this work focuses on the role of controlled heterophase interface structure in the thermal evolution of model Cu/Nb nanolaminates. We introduce 3D interfaces containing nanoscale heterogeneities in all spatial dimensions between Cu and Nb, forming 3D Cu/Nb. TEM, nanoindentation, and DSC are used in tandem to establish thermal stability and to identify shifts in microstructure as a function of static annealing temperature. 3D interfaces are shown to survive annealing to 300 °C for 1 hr., while 3D Cu/Nb microstructure evolves to form low-density and voided regions correlating to the onset of layer pinch-off between 500 and 600 °C annealing temperatures. A diffusivity- and vacancy energetics-based mechanism is developed to explain void formation driven by 3D interface degradation at elevated temperature.
3D interfaces↗
The 3D Navier-Stokes analysis of a Mach 2.68 bifurcated rectangular mixed-compression inlet
The supersonic diffuser of a Mach 2.68 bifurcated, rectangular, mixed-compression inlet was analyzed using a three-dimensional (3D) Navier-Stokes flow solver. A two-equation turbulence model, and a porous bleed model based on unchoked bleed hole discharge coefficients were used. Comparisons were made with experimental data, inviscid theory, and two-dimensional Navier-Stokes analyses. The main objective was to gain insight into the inlet fluid dynamics. Examination of the computational results along with the experimental data suggest that the cowl shock-sidewall boundary layer interaction near the leading edge caused a substantial separation in the wind tunnel inlet model. As a result, the inlet performance may have been compromised by increased spillage and higher bleed mass flow requirements. The internal flow contained substantial waves that were not in the original inviscid design. 3D effects were fairly minor for this inlet at on-design conditions. Navier-Stokes analysis appears to be an useful tool for gaining insight into the inlet fluid dynamics. It provides a higher fidelity simulation of the flowfield than the original inviscid design, by taking into account boundary layers, porous bleed, and their interactions with shock waves.
Mizukami, M.↗
Design, Evaluation and GCM-Performance of a New Parameterization for Microphysics of Clouds with Relaxed Arakawa-Schubert Scheme (McRas)
A prognostic cloud scheme named McRAS (Microphysics of clouds with Relaxed Arakawa-Schubert Scheme) was developed with the aim of improving cloud-microphysics, and cloud-radiation interactions in GCMs. McRAS distinguishes convective, stratiform, and boundary-layer clouds. The convective clouds merge into stratiform clouds on an hourly time-scale, while the boundary-layer clouds do so instantly. The cloud condensate transforms into precipitation following the auto-conversion relations of Sundqvist that contain a parametric adaptation for the Bergeron-Findeisen process of ice crystal growth and collection of cloud condensate by precipitation. All clouds convect, advect, and diffuse both horizontally and vertically with a fully active cloud-microphysics throughout its life-cycle, while the optical properties of clouds are derived from the statistical distribution of hydrometeors and idealized cloud geometry. An evaluation of McRAS in a single column model (SCM) with the GATE Phase III data has shown that McRAS can simulate the observed temperature, humidity, and precipitation without discernible systematic errors. An evaluation with the ARM-CART SCM data in a cloud model intercomparison exercise shows reasonable but not an outstanding accurate simulation. Such a discrepancy is common to almost all models and is related, in part, to the input data quality. McRAS was implemented in the GEOS II GCM. A 50 month integration that was initialized with the ECMWF analysis of observations for January 1, 1987 and forced with the observed sea-surface temperatures and sea-ice distribution and vegetation properties (biomes, and soils), with prognostic soil moisture, snow-cover, and hydrology showed a very realistic simulation of cloud process, incloud water and ice, and cloud-radiative forcing (CRF). The simulated ITCZ showed a realistic time-mean structure and seasonal cycle, while the simulated CRF showed sensitivity to vertical distribution of cloud water which can be easily altered by the choice of time constant and incloud critical cloud water amount regulators for auto-conversion. The CRF and its feedbacks also have a profound effect on the ITCZ. Even though somewhat weaker than observed, the McRAS-GCM simulation produces robust 30-60 day oscillations in the 200 hPa velocity potential. Two ensembles of 4-summer (July, August, September) simulations, one each for 1987 and 1988 show that the McRAS-GCM simulates realistic and statistically significant precipitation differences over India, Central America, and tropical Africa. Several seasonal simulations were performed with McRAS-GEOS II GCM for the summer (June-July- August) and winter (December-January-February) periods to determine how the simulated clouds and CRFs would be affected by: i) advection of clouds; ii) cloud top entrainment instability, iii) cloud water inhomogeneity correction, and (iv) cloud production and dissipation in different cloud-processes. The results show that each of these processes contributes to the simulated cloud-fraction and CRF.
Sud, Y. C.↗
Water and Solute Activities Regulate CO 2 Reduction in Gas-Diffusion Electrodes
Electrolysis of CO 2 at gas-diffusion electrodes (GDEs) has typically been limited by the supply of gas to the electrocatalyst, overshadowing the importance of the supply of water. However, at high current densities that approach 1 A cm –2 , where the electrolyte becomes highly concentrated in the catalyst layer of a GDE, the activity of water and solutes deviate from their bulk dilute solution values, potentially slowing reaction rates and changing reaction equilibrium potentials. In addition, as flow plates for the gas stream are introduced to enable larger electrodes and high single pass conversion of CO 2 to product, variations in the gas composition will become important. By drawing upon literature for the oxygen reduction reaction (ORR), here we explain how to account for these effects in future modeling and experimental work, with particular attention to accurate use of the Nernst equation for electrode potentials and the Arrhenius equation for reaction rates. Specifically, using measurements of KOH solvent and solute activity reported in literature, and assuming the second protonation of CO 2 by water as the rate-determining step, we show the Nernst equation dilute-solution approximation of the CO 2 to CO equilibrium potential to be accurate below 5 M KOH, but it has a 74 mV error when increasing the concentration up to 10 M KOH. Finally, a simple one-dimensional model of a serpentine flow-field on a GDE demonstrated that a reactor with constant pressure of 1 bar and 1 A cm –2 at the inlet had only ~0.3 A cm –2 at the outlet for a conversion in CO 2 partial pressure from 0.90 to 0.48 bar, showing the significant practical implications of this work.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A Review: Microstructural and Phase Evolution in Alloys during Extended Plastic Deformation
Materials in service and during processing are often subjected to plastic deformation. For multi-phase metallic alloys, simple geometric models and atomistic simulations suggest that two distinctive regimes in these materials’ evolution during deformation exist. At low strains, evolutions are often dominated by the kinetic roughening of interfaces, which results from the superdiffusive transport of matter in sheared crystals. Furthermore, at high strains and temperatures where thermal diffusion is sluggish, on the other hand, shearing- induced forced atomic mixing dominates these evolutions, resulting in significantly enhanced solubility. Distinguishing these two regimes is shown to provide a convenient framework for rationalizing and analyzing recent experiments and simulations on wear of layered structures in the low strain-regime and nonequilibrium phase co-existence and self-organization in highly immiscible or reactive alloy systems in the high-strain regime.
36 MATERIALS SCIENCE↗
Problems in simulating the stratocumulus-topped boundary layer with a third-order closure model
The Andre et al. (1976, 1978) third-order closure model, in which the time rate of change terms, the relaxation and rapid effects for pressure-related terms, and the clipping approximation are used along with the quasi-normal closure, is invoked in the study of turbulence in a cloudy layer that is radiatively cooled from above. A spurious oscillation whose greatest amplitude lies near the inversion is shown by analysis to arise from the mean gradient and buoyancy terms of the triple-moment equations. An attempt is made to damp the oscillation through the introduction of diffusion terms into the triple-moment equations. The results obtained are noted to be sensitive to the ad hoc eddy coefficient applied in the third-moment equations.
Moeng, C.-H.↗
Investigation of Drift Effects in UEDGE Simulations of NSTX-U Edge Plasma With Lithium Divertors
Lithium is a low-Z material, and lithium-based plasma-facing components (PFCs) are planned for the National Spherical Torus Experiment Upgrade (NSTX-U) to explore potential benefits for divertor power exhaust and core plasma management. NSTX-U is a medium-sized spherical tokamak with up to 12 MW of auxiliary heating, capable of generating reactor-relevant plasma conditions. This work presents boundary plasma simulations for NSTX-U with lithium PFCs using the UEDGE code, incorporating full magnetic and 𝐄 ×𝐁 drift physics. The simulations show that drifts strongly influence heat and particle transport: they enhance convective transport, broaden the scrape-off layer heat-flux width 𝜆 𝑞 , and reduce the anomalous heat diffusivity 𝜒 required to reproduce predicted SOL heat-flux width. 𝐄 ×𝐁 drifts provide poloidal transport, while ∇𝐵 (which includes both gradB and curvature) drifts provide radial heat and particle transport. Lithium transport is also affected by drifts, with lithium ions migrating from the outer divertor to the inner divertor through the private flux region (PFR) following the 𝐄 ×𝐁 drifts flow, lowering upstream impurity lithium densities. UEDGE is self-consistently coupled with the Wall-Li model to study plasma lithium PFC interactions depending on the local lithium sourcing based on local plasma conditions and lithium surface temperature. In these simulations, lithium evaporation shows a vapor-shielding effect that reduces divertor heat flux and increases radiative losses once surface temperatures exceed 450°C. This research work provides a first step toward self-consistent modeling of lithium PFCs in NSTX-U, demonstrating the impact of drift-driven plasma transport in SOL and divertor regions.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Moisture Corrosion of LiH: A Kinetic Investigation by DRIFT Spectroscopy
Lithium hydride (LiH) is a unique, ionic compound with applications in a variety of industries. Unfortunately, LiH is very reactive toward H 2 O even at ppm levels, forming oxide (Li 2 O) and hydroxide (LiOH) corrosion layers while outgassing H 2 . An effective means to eliminate unwanted outgassing is vacuum-heating to convert LiOH into Li 2 O, although subsequent re-exposure to moisture during transport/handling reconverts some Li 2 O back to LiOH. A corrosion growth model for previously vacuum-baked LiH is necessary for long-term prediction of the hydrolysis of LiH. In this work, a para-linear hydroxide corrosion growth model is proposed for the reaction of previously vacuum-baked LiH samples with moisture. This model, composed of two competing diffusion reaction fronts at the LiOH/Li 2 O and Li 2 O/LiH interfaces, is validated experimentally by subjecting a previously vacuum-baked polycrystalline LiH sample to 35 ppm of H 2 O at room temperature while monitoring the corrosion growth as a function of time with diffuse-reflectance infrared Fourier transform (DRIFT) spectroscopy. The para-linear growth model for the hydrolysis of previously vacuum-baked LiH proposed in this report can also serve as a template for the hydrolysis of other hygroscopic oxides grown on metal or metal hydride substrates.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Spontaneous Polarization Suppression of Exciton–Exciton Annihilation in Rhombohedral-Stacked Bilayer Molybdenum Disulfide
Rapid exciton–exciton annihilation (EEA) in two-dimensional semiconductors limits access to high-density excitonic regimes essential for efficient optoelectronic operation under strong excitation. Here, we show that EEA is strongly suppressed in rhombohedral (3R)-stacked MoS 2 bilayers relative to nonpolar 2H bilayers, and that this suppression is quantitatively consistent with repulsive dipole–dipole interactions between layer-polarized excitons induced by spontaneous polarization. Using ultrafast pump–probe spectroscopy, we measure an EEA rate of γ EEA = (5.03 ± 0.99) × 10 –3 cm 2 s –1 in 3R bilayers, which is approximately 18.2-fold smaller than that in monolayers and 2.9-fold smaller than that in nonpolar 2H bilayers. Despite the higher exciton diffusivity recently reported for 3R relative to 2H bilayers, the reduced EEA rate in 3R indicates a rate-limited regime governed by the close-encounter annihilation probability rather than diffusion. A rate-limited annihilation model incorporating a dipole–dipole repulsive potential captures the observed ratio γ EEA,3R /γ EEA,2H ≈ 0.35 for an exciton–exciton encounter distance of ∼1.3 nm, consistent with the bilayer exciton Bohr radius. These results indicate that spontaneous polarization in 3R-stacked bilayers can suppress nonlinear excitonic losses and provide a route toward high-density excitonics.
dipolar excitons↗
Na ion dynamics in P2-Na x [Ni 1/3 Ti 2/3 ]O 2 : a combination of quasi-elastic neutron scattering and first-principles molecular dynamics study
In this work, the P2-type layered material Na 2/3 [Ni 1/3 Ti 2/3 ]O 2 was studied as a promising bi-functional electrode material for sodium-ion batteries. To assess the electrochemical performance of this material, we investigated the diffusion mechanism as well as ionic and electronic conductivity with a combination of experimental and computational techniques. The quasi-elastic neutron scattering (QENS) experiments and first-principles molecular dynamics (FPMD) simulations were performed to identify the diffusion mechanism. The QENS data showed that Na ion diffusion can be well described by the Singwi–Sjölander jump diffusion model, where the obtained mean jump length matched the distances between the neighboring edge-share and face-share Na sites. FPMD predicted diffusivity values similar to those from QENS. The computed composition dependence of ionic and electronic conductivity of Na x [Ni 1/3 Ti 2/3 ]O 2 suggested that electronic conductivity changes significantly when x deviates from 2/3 as the redox couple of Ni and Ti is activated, while the change of ionic conductivity with x is relatively small.
36 MATERIALS SCIENCE↗
Inference of main ion particle transport coefficients with experimentally constrained neutral ionization during edge localized mode recovery on DIII-D
Abstract The plasma and neutral density dynamics after an edge localized mode are investigated and utilized to infer the plasma transport coefficients for the density pedestal. The Lyman-Alpha Measurement Apparatus (LLAMA) diagnostic provides sub-millisecond profile measurements of the ionization and neutral density and shows significant poloidal asymmetries in both. Exploiting the absolute calibration of the LLAMA diagnostic allows quantitative comparison to the electron and main ion density profiles determined by charge-exchange recombination, Thomson scattering and interferometry. Separation of diffusion and convection contributions to the density pedestal transport are investigated through flux gradient methods and time-dependent forward modeling with Bayesian inference by adaptation of the Aurora transport code and IMPRAD framework to main ion particle transport. Both methods suggest time-dependent transport coefficients and are consistent with an inward particle pinch on the order of 1 m s −1 and diffusion coefficient of 0.05 m 2 s −1 in the steep density gradient region of the pedestal. While it is possible to recreate the experimentally observed phenomena with no pinch in the pedestal, low diffusion in the core and high outward convection in the near scrape-off layer are required without an inward pedestal pinch.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
A diabatic circulation two-dimensional model with photochemistry - Simulations of ozone and long-lived tracers with surface sources
Numerous studies have been concerned with the possibility of a reduction of the stratospheric ozone layer. Such a reduction could lead to an enhanced penetration of ultraviolet (UV) radiation to the ground, and, as a result, to damage in the case of several biological processes. It is pointed out that the distributions of many trace gases, such as ozone, are governed in part by transport processes. The present investigation presents a two-dimensional photochemistry-transport model using the residual circulation. The global distribution of both ozone and components with ground sources computed in this model is in good agreement with the observations even though slow diffusion is adopted. The agreement is particularly good in the Northern Hemisphere. The results provide additional support for the idea that tracer transport in the stratosphere is mainly of advective nature.
Stordal, F.↗