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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.

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At least 361 records · Page 20

Microstructure-sensitive modeling of high temperature creep in grade-91 alloy

Predicting the effects of microstructure on high-temperature creep responses of steel components is critical to minimize the risks of failure and maximize economic viability in the energy sector. In this research, a recently developed advanced mechanistic constitutive model is employed to study the effect of microstructure on the creep responses and to rationalize experimentally reported variability in the performances of grade-91 alloy. Hundreds of experimental creep tests from the literature are used to assess the predictability of the model. The model proposed is shown to accurately predict the steady-state creep rates and also the less commonly considered, yet important, primary-to-secondary transients for a wide range of creep conditions. Further, the model is capable of extrapolating the creep response of grade 91 alloy even outside of the calibration regime. Using this model, the roles of initial microstructure described in terms of grain size, dislocation density, and precipitate content, on the creep responses are investigated. The effect of initial microstructure on the steady-state creep rates and creep-strain is found to vary with stress and temperature. Grain size plays a significant role in the low-stress creep, where the diffusional creep is dominant. On the other hand, the effects of dislocation densities and precipitate content are significant in the dislocation-plasticity-dominated high-stress and temperature regimes. Furthermore, by comparing model predictions against a large experimental creep database, it is found that variability in the creep responses can be rationalized on the basis of differences in the initial microstructure. Overall, this work provides a robust pathway for microstructure-aware engineering design, verification, and validation of metallic components for energy applications.

36 MATERIALS SCIENCE↗

Contribution of expanded marine sulfur chemistry to the seasonal variability of dimethyl sulfide oxidation products and size-resolved sulfate aerosol

Marine emissions of dimethyl sulfide (DMS) and the subsequent formation of its oxidation products methanesulfonic acid (MSA) and sulfuric acid (H 2 SO 4 ) are well-known natural precursors of atmospheric aerosols, contributing to particle mass and cloud formation over ocean and coastal regions. Despite a long recognized and well-studied role in the marine troposphere, DMS oxidation chemistry remains a work in progress within many current air quality and climate models, with recent advances exploring heterogeneous chemistry and uncovering previously unknown intermediate species. With the identification of additional DMS oxidation path ways and intermediate species that influence the eventual fate of DMS, it is important to understand the impact of these pathways on the overall sulfate aerosol budget and aerosol size distribution. In this work, we update and evaluate the DMS oxidation mechanism of the chemical transport model GEOS-Chem by implementing expanded DMS oxidation pathways in the model. These updates include gas- and aqueous-phase reactions, the formation of the intermediates dimethyl sulfoxide (DMSO) and methanesulfinic acid (MSIA), and cloud loss and aerosol uptake of the recently quantified intermediate hydroperoxymethyl thioformate (HPMTF). We find that this updated mechanism collectively decreases the global mean surface-layer gas-phase sulfur dioxide (SO 2 ) mixing ratio by 40 % and enhances the sulfate aerosol ($SO^{2-}_{4}$) mixing ratio by 17 %. We further perform sensitivity analyses exploring the contribution of cloud loss and aerosol uptake of HPMTF to the overall sulfur budget. Comparing modeled concentrations to available observations, we find improved biases relative to previous studies. To quantify the impacts of these chemistry updates on global particle size distributions and the mass concentration, we use the TwO-Moment Aerosol Sectional (TOMAS) aerosol microphysics module coupled to GEOS-Chem and find that changes in particle formation and growth affect the size distribution of aerosol. With this new DMS-oxidation scheme, the global annual mean surface-layer number concentration of particles with diameters smaller than 80 nm decreases by 16.8 %, with cloud loss processes related to HPMTF being mostly responsible for this reduction. However, the global annual mean number of particles larger than 80 nm (corresponding to particles capable of acting as cloud condensation nuclei, CCN) increases by 3.8 %, suggesting that the new scheme promotes seasonal particle growth to these sizes.

54 ENVIRONMENTAL SCIENCES↗

The Transit-Time Distribution from the Northern Hemisphere Midlatitude Surface

The distribution of transit times from the Northern Hemisphere (NH) midlatitude surface is a fundamental property of tropospheric transport. Here we present an analysis of the transit time distribution (TTD) since air last contacted the northern midlatitude surface layer, as simulated by the NASA Global Modeling Initiative Chemistry Transport Model. We find that throughout the troposphere the TTD is characterized by long flat tails that reflect the recirculation of old air from the Southern Hemisphere and results in mean ages that are significantly larger than the modal age. Key aspects of the TTD -- its mode, mean and spectral width -- are interpreted in terms of tropospheric dynamics, including seasonal shifts in the location and strength of tropical convection and variations in quasi-isentropic transport out of the northern midlatitude surface layer. Our results indicate that current diagnostics of tropospheric transport are insufficient for comparing model transport and that the full distribution of transit times is a more appropriate constraint.

model transport↗

Stability Analysis of Substituted Cobaltocenium [Bis(cyclopentadienyl)cobalt(III)] Employing Chemistry-Informed Neural Networks

Cobaltocenium derivatives are promising components of the anion exchange membranes due to their excellent thermal and alkaline stability under the operating conditions of a fuel cell. Here we present an efficient modeling approach of assessing the chemical stability of substituted cobaltocenium CoCp 2 + based on the computed electronic structure enhanced by machine learning techniques. Within the aqueous environment, the positive charge of the metal cation is balanced by the hydroxide anion through formation of the CoCp 2 + OH¯ complexes, whose dissociation is studied within the implicit solvent employing density functional theory. The data set of about 118 species based on 42 substituent groups characterized by a range of electron- donating (ED) and electron-withdrawing (EW) properties is constructed and analyzed. Given 12 carefully chosen chemistry-informed descriptors of the complexes and relevant fragments, the stability of the complexes is found to strongly correlate with the energies of the highest occupied and lowest unoccupied molecular orbitals, modulated by a switching function of the Hirshfeld charge. The latter is used as a measure of the electron withdrawing-donating character of the substituents. Based on this observation from the conventional regression analysis, two fully connected, feed-forward neural network (FNN) models with different unit structures, called the chemistry-informed (CINN) and the quadratic (QNN) neural networks, are developed. Both models predict the bond dissociation energies of the cobaltocenium complexes with mean relative errors less than 5.40% and average absolute errors less than 0.94 kcal/mol. The results show the potential of QNN to efficiently capture more complex relationships. Here, the concept of incorporating the domain (chemical) knowledge/insight into the neural network structure paves the way to applications of machine learning techniques with small data sets, ultimately leading to better predictive models compared to the conventional regression analysis.

36 MATERIALS SCIENCE↗

Regional variability of dust single scattering albedo due to mineral composition

Nearly all Earth System Models (ESMs) assume globally homogeneous dust aerosols, neglecting regional variations of the imaginary refractive index (IRI) due to varying mineral composition. This has led to a range of single scattering albedo (SSA) and direct radiative forcing (DRF) estimates, as models assign global properties using dust measurements from different regions. We use model and observational data to assess to what extent regionally varying mineral composition affects visible-band SSA and short-wave DRF of dust. We run global simulations with NASA GISS ModelE2.1, using optical properties for minerals based on laboratory-derived empirical relationships between dust IRI at visible wavelengths and the mineral content of iron oxides. When allowing mineral variations instead of homogeneous dust, we find regional differences in dust SSA up to ~0.06 and consequent variations in DRF up to ~6 and ~5 W/m2, at surface and top-of-atmosphere respectively. We compare model SSA with AERONET inversion data (Version 3.0, Level 2), filtered by aerosol size and optical properties to identify pure dust scenes. To investigate possible contamination by biomass burning aerosols, we use the dataset of Schuster et al. (2016, doi:10.5194/acp-16-1565-2016), who separately calculated the contribution of iron oxides and carbonaceous species to AERONET extinction and absorption optical depths. Our results show that: (1) the range of observed SSA (even without carbonaceous species) is larger than that resulting from homogeneous dust; (2) residual amounts of fine mode black and brown carbon may affect AERONET SSA even in seasons with limited biomass burning; (3) model SSA from our mineral scheme exceeds the AERONET range, possibly due also to an uncertain treatment of goethite. In summary, homogeneous dust cannot explain the variability of observed SSA, so regionally varying optical properties based on mineral content are necessary. Higher accuracy in soil mineralogy maps is needed to better reproduce SSA variations at regional scales. Also, distinct soil maps for hematite and goethite are required, given the high sensitivity of model SSA to their extreme optical properties.

V. Obiso↗

An analysis of the wear behavior of SiC whisker reinforced alumina from 25 to 1200 C

A model is described for predicting the wear behavior of whisker reinforced ceramics. The model was successfully applied to a silicon carbide whisker reinforced alumina ceramic composite subjected to sliding contact. The model compares the friction forces on the whiskers due to sliding, which act to pull or push them out of the matrix, to the clamping or compressive forces on the whiskers due to the matrix, which act to hold the whiskers in the composite. At low temperatures, the whiskers are held strongly in the matrix and are fractured into pieces during the wear process along with the matrix. At elevated temperatures differential thermal expansion between the whiskers and matrix can cause loosening of the whiskers and lead to pullout during the wear process and to higher wear. The model, which represents the combination of elastic stress analysis and a friction heating analysis, predicts a transition temperature at which the strength of the whiskers equals the clamping force holding them in the matrix. Above the transition the whiskers are pulled out of the matrix during sliding, and below the transition the whiskers are simply fractured. The existence of the transition gives rise to a dual wear mode or mechanism behavior for this material which was observed in laboratory experiments. The results from this model correlate well with experimentally observed behavior indicating that the model may be useful in obtaining a better understanding of material behavior and in making material improvements.

Dellacorte, Christopher↗

An analysis of the wear behavior of SiC whisker-reinforced alumina from 25 to 1200 C

A model is described for predicting the wear behavior of whisker reinforced ceramics. The model was successfully applied to a silicon carbide whisker reinforced alumina ceramic composite subjected to sliding contact. The model compares the friction forces on the whiskers due to sliding, which act to pull or push them out of the matrix, to the clamping or compressive forces on the whiskers due to the matrix, which act to hold the whiskers in the composite. At low temperatures, the whiskers are held strongly in the matrix and are fractured into pieces during the wear process along with the matrix. At elevated temperatures differential thermal expansion between the whiskers and matrix can cause loosening of the whiskers and lead to pullout during the wear process and to higher wear. The model, which represents the combination of elastic stress analysis and a friction heating analysis, predicts a transition temperature at which the strength of the whiskers equals the clamping force holding them in the matrix. Above the transition the whiskers are pulled out of the matrix during sliding, and below the transition the whiskers are simply fractured. The existence of the transition gives rise to a dual wear mode or mechanism behavior for this material which was observed in laboratory experiments. The results from this model correlate well with experimentally observed behavior indicating that the model may be useful in obtaining a better understanding of material behavior and in making material improvements.

Dellacorte, Christopher↗

IntraShuffler: A Privacy Preserving Framework for Heterogeneous DP Federated Learning

Heterogeneous Differential Privacy (HDP) in Federated Learning (FL) allows clients to select individual privacy budgets () according to institutional policies and data sensitivity. In practice, many HDP-FL systems employ -aware server aggregation to improve model utility by re-weighting client updates according to their declared privacy budgets. However, gradient updates in FL retain structural patterns induced by non-independent and identically-distributed (non-IID) data, and these additional signals exposed by -aware aggregation create new opportunities for inference by an honest-but-curious server. In this work, we first show that a server equipped with gradient denoising and surrogate modeling can mount a Privacy Inference Attack that infers distributional attributes of clients and links updates from the same client across training rounds, measured via surrogate inference accuracy and linkage success, under realistic knowledge constraints. The Shuffle-Model has been widely studied as a defense against such inference risks by anonymizing update sources, but it is fundamentally incompatible with HDP-FL -aware aggregation. To address this challenge, we propose IntraShuffler, a middleware defense framework designed for HDP-FL systems. IntraShuffler introduces a privacy-aware shuffling mechanism that groups clients into privacy-compatible buckets and performs parameter-level shuffling within each bucket to disrupt persistent gradient structure while preserving -aware aggregation. Experiments across four different datasets show that IntraShuffler reduces gradient recoverability by over 60% and decreases surrogate inference accuracy from 0.78 to 0.33 while maintaining comparable model utility across multiple FL aggregation rules.

Riya, Farhin Farhad [ORNL]↗

Irradiation-enhanced diffusion and diffusion-limited creep in U 3 Si 2

U 3 Si 2 is an advanced fuel candidate due to its relatively high fissile density and attractive thermal properties. Compared to standard UO 2 fuel, there are significant data gaps for the thermophysical and thermomechanical properties of U 3 Si 2 . Point defect concentrations and mobilities under irradiation govern a number of important fuel performance properties, such as creep and fission gas release. In this work, we utilized density functional theory (DFT) data to inform a cluster dynamics framework to predict point defect concentrations in U 3 Si 2 under irradiation. Molecular dynamics (MD) simulations were used to examine the contribution of atomic mixing during ballistic cascades to diffusion, as well as the diffusivity of U and Si at grain boundaries. These atomic scale models for diffusivity were then used to inform a creep model based on bulk (Nabarro-Herring) and grain boundary (Coble) diffusional creep, and climb-limited dislocation creep. The model compares well against available experimental data and has been implemented in the BISON fuel performance code. Finally, a demonstration case using simple power profiles has been carried out, showing that negligible creep occurs due to the low temperatures experienced by U 3 Si 2 in-reactor, a consequence of its high thermal conductivity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Irradiation enhanced diffusion and diffusional creep in U₃Si₂

U₃Si₂ is a candidate as an advanced fuel for light water reactors (LWRs). Compared to UO₂, there are significant data gaps for the thermophysical and thermomechanical properties of U₃Si₂. Atomic scale simulations can help fill in those gaps, while also providing a more mechanistic understanding of the material properties. Creep is an important property for fuel performance as it influences the pellet-cladding gap, which in turn affects the temperature of the fuel (a key parameter in many other aspects of fuel behavior). In this work, we employed a DFT-informed cluster dynamics framework to predict point defect concentrations in U₃Si₂. The concentrations, diffusivities, and volumes of these defects were used to develop a diffusional creep model based on bulk (Nabarro-Herring) and grain boundary (Coble) diffusion processes. It was found that irradiation enhanced Nabarro-Herring creep is dominant at low temperatures, while Coble creep dominates for high temperatures. The model compares well against available experimental data and has been implemented in BISON. A demonstration case using simple power profiles has been carried out, showing that negligible creep occurs due to the low temperatures experienced by U₃Si₂, a consequence of its high thermal conductivity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Heat transfer and pressure distributions at M equals 8 on 0.029 scale models of the Viking entry vehicle

An investigation in the Langley Research Center Mach-8 Variable Density Hypersonic Tunnel was made of the pressure distributions and heat transfer rate distributions on two 0.029 scale Viking Entry Vehicle models. Comparable ranges of test Reynolds number were exercised for the two tests between run conditions around 4 million and conditions of about 1.6 million. At angles of attack less than 20 degrees the pressure ratio distribution referenced to stagnation pressure appeared invariant with Reynolds number. Increasing angle of attack results in a flatter distribution of both the windward and leeward pressure distributions; in addition, the stagnation point shifted into the windward plane. A subsequent rise in the heating rate profile on the leeward side with further increase in angle of attack is attributed to boundary layer natural transition to turbulent flow. Schlieren photographs were taken for flow field visualization and to correct model angle of attack.

Faye-Petersen, R.↗

Parametric Identification of Nonlinear Dynamical Systems

In this project, we looked at the application of harmonic balancing as a tool for identifying parameters (HBID) in a nonlinear dynamical systems with chaotic responses. The main idea is to balance the harmonics of periodic orbits extracted from measurements of each coordinate during a chaotic response. The periodic orbits are taken to be approximate solutions to the differential equations that model the system, the form of the differential equations being known, but with unknown parameters to be identified. Below we summarize the main points addressed in this work. The details of the work are attached as drafts of papers, and a thesis, in the appendix. Our study involved the following three parts: (1) Application of the harmonic balance to a simulation case in which the differential equation model has known form for its nonlinear terms, in contrast to a differential equation model which has either power series or interpolating functions to represent the nonlinear terms. We chose a pendulum, which has sinusoidal nonlinearities; (2) Application of the harmonic balance to an experimental system with known nonlinear forms. We chose a double pendulum, for which chaotic response were easily generated. Thus we confronted a two-degree-of-freedom system, which brought forth challenging issues; (3) A study of alternative reconstruction methods. The reconstruction of the phase space is necessary for the extraction of periodic orbits from the chaotic responses, which is needed in this work. Also, characterization of a nonlinear system is done in the reconstructed phase space. Such characterizations are needed to compare models with experiments. Finally, some nonlinear prediction methods can be applied in the reconstructed phase space. We developed two reconstruction methods that may be considered if the common method (method of delays) is not applicable.

Feeny, Brian↗

Shortwave absorption by wildfire smoke dominated by dark brown carbon

Abstract Wildfires emit large amounts of black carbon and light-absorbing organic carbon, known as brown carbon, into the atmosphere. These particles perturb Earth’s radiation budget through absorption of incoming shortwave radiation. It is generally thought that brown carbon loses its absorptivity after emission in the atmosphere due to sunlight-driven photochemical bleaching. Consequently, the atmospheric warming effect exerted by brown carbon remains highly variable and poorly represented in climate models compared with that of the relatively nonreactive black carbon. Given that wildfires are predicted to increase globally in the coming decades, it is increasingly important to quantify these radiative impacts. Here we present measurements of ensemble-scale and particle-scale shortwave absorption in smoke plumes from wildfires in the western United States. We find that a type of dark brown carbon contributes three-quarters of the short visible light absorption and half of the long visible light absorption. This strongly absorbing organic aerosol species is water insoluble, resists daytime photobleaching and increases in absorptivity with night-time atmospheric processing. Our findings suggest that parameterizations of brown carbon in climate models need to be revised to improve the estimation of smoke aerosol radiative forcing and associated warming.

54 ENVIRONMENTAL SCIENCES↗

Analysis of earth albedo effect on sun sensor measurements based on theoretical model and mission experience

Analysis of flight data from previous missions indicates that anomalous Sun sensor readings could be caused by Earth albedo interference. A previous Sun sensor study presented a detailed mathematical model of this effect. The model can be used to study the effect of both diffusive and specular reflections and to improve Sun angle determination based on perturbed Sun sensor measurements, satellite position, and an approximate knowledge of attitude. The model predicts that diffuse reflected light can cause errors of up to 10 degrees in Coarse Sun Sensor (CSS) measurements and 5 to 10 arc sec in Fine Sun Sensor (FSS) measurements, depending on spacecraft orbit and attitude. The accuracy of these sensors is affected as long as part of the illuminated Earth surface is present in the sensor field of view. Digital Sun Sensors (DSS) respond in a different manner to the Earth albedo interference. Most of the time DSS measurements are not affected, but for brief periods of time the Earth albedo can cause errors which are a multiple of the sensor least significant bit and may exceed one degree. This paper compares model predictions with Tropical Rainfall Measuring Mission (TRMM) CSS measurements in order to validate and refine the model. Methods of reducing and mitigating the impact of Earth albedo are discussed. ne CSS sensor errors are roughly proportional to the Earth albedo coefficient. Photocells that are sensitive only to ultraviolet emissions would reduce the effective Earth albedo by up to a thousand times, virtually eliminating all errors caused by Earth albedo interference.

Brasoveanu, Dan↗

Radio detection of solar wind discontinuities

Geomagnetic field sudden increases or storm sudden commencements are compared with measurements of electron content of the solar wind. The latter data are obtained by a radio propagation experiment, which measures the electron content along a radio path between transmitters on the ground and several spacecraft in solar orbit. Measurements were examined during time periods that included 40 of the geomagnetic disturbances (gmd) reported between January 1, 1966, and June 30, 1969. These studies indicate that some widely reported solar wind discontinuities have been detected by the radio propagation experiment. Eleven of the 40 gmd were classified as storm sudden commencements (ssc), which usually result when a shock in the solar wind strikes the magnetosphere. The relative timings of these 11 events are consistent with conclusions drawn from comparisons of experiment geometry to prevailing shock models. Compared to the nature of these 11 events, the characteristics of the solar-wind disturbances corresponding to the remaining 29 gmd were generally found to have been less favorable for detection by the radio propagation experiment, but sharp changes in the content were clearly evident at the time of several minor gmd.

Landt, J. A.↗

Effects of Increasing the Category Resolution of the Sea Ice Thickness Distribution in a Coupled Climate Model on Arctic and Antarctic Sea Ice Mean State

Many modern sea ice models used in global climate models represent the subgrid-scale heterogeneity in sea ice thickness with an ice thickness distribution (ITD), which improves model realism by representing the significant impact of the high spatial heterogeneity of sea ice thickness on thermodynamic and dynamic processes. Most models default to five thickness categories. However, little has been done to explore the effects of the resolution of this distribution (number of categories) on sea-ice feedbacks in a coupled model framework and resulting representation of the sea ice mean state. Here, we explore this using sensitivity experiments in CESM2 with the standard 5 ice thickness categories and 15 ice thickness categories. Increasing the resolution of the ITD in a run with preindustrial climate forcing results in substantially thicker Arctic sea ice year-round. Analyses show that this is a result of the ITD influence on ice strength. With 15 ITD categories, weaker ice occurs for the same average thickness, resulting in a higher fraction of ridged sea ice. In contrast, the higher resolution of thin ice categories results in enhanced heat conduction and bottom growth and leads to only somewhat increased winter Antarctic sea ice volume. The spatial resolution of the ICESat-2 satellite mission provides a new opportunity to compare model outputs with observations of seasonal evolution of the ITD in the Arctic (ICESat-2; 2018–2021). Comparisons highlight significant differences from the ITD modeled with both runs over this period, likely pointing to underlying issues contributing to the representation of average thickness.

Madison M. Smith↗

Evaluation of Potential Impacts of Free Chlorine during Washing of Fresh-Cut Leafy Greens on Escherichia coli O157:H7 Cross-Contamination and Risk of Illness

Addition of chlorine-based antimicrobial substances to fresh-cut leafy green wash water is done to minimize microbial cross-contamination during processing. We developed the FDA Leafy Green Risk Assessment Model (FDA-LGRAM) to quantify the impact of free chlorine concentration in wash water during fresh-cut lettuce processing on the extent of water-mediated cross-contamination between shredded lettuce and the associated risk of illness due to exposure to Escherichia coli O157:H7. At different contamination prevalence and levels of E. coli O157:H7 on incoming lettuce heads, the model compared the predicted prevalence of contaminated fresh-cut lettuce packages and the risk of illness per serving between: (1) a scenario where fresh-cut lettuce was packaged without washing; and (2) scenarios involving washing fresh-cut lettuce with different levels of free chlorine (0 ppm, 5 ppm, 10 ppm, 15 ppm, and 20 ppm) prior to packaging. Our results indicate that the free chlorine level in wash water has a substantial impact on the predicted prevalence of contaminated fresh-cut lettuce packages and the risk of illness associated with E. coli O157:H7 in fresh-cut lettuce. Results showed that the required level of free chlorine that can minimize water-mediated cross-contamination and reduce the corresponding risk of illness depended on contamination prevalence and levels of E. coli O157:H7 on incoming lettuce heads. Our model also indicated that the pathogen inactivation rate in wash water via free chlorine was a key model parameter that had a significant impact on the extent of cross-contamination during washing and the predicted associated risk of illness.

59 BASIC BIOLOGICAL SCIENCES↗

On the Lack of Stratospheric Dynamical Variability in Low-top Versions of the CMIP5 Models

We describe the main differences in simulations of stratospheric climate and variability by models within the fifth Coupled Model Intercomparison Project (CMIP5) that have a model top above the stratopause and relatively fine stratospheric vertical resolution (high-top), and those that have a model top below the stratopause (low-top). Although the simulation of mean stratospheric climate by the two model ensembles is similar, the low-top model ensemble has very weak stratospheric variability on daily and interannual time scales. The frequency of major sudden stratospheric warming events is strongly underestimated by the low-top models with less than half the frequency of events observed in the reanalysis data and high-top models. The lack of stratospheric variability in the low-top models affects their stratosphere-troposphere coupling, resulting in short-lived anomalies in the Northern Annular Mode, which do not produce long-lasting tropospheric impacts, as seen in observations. The lack of stratospheric variability, however, does not appear to have any impact on the ability of the low-top models to reproduce past stratospheric temperature trends. We find little improvement in the simulation of decadal variability for the high-top models compared to the low-top, which is likely related to the fact that neither ensemble produces a realistic dynamical response to volcanic eruptions.

troposphere↗