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At least 847 records · Page 47

Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved imaging

Abstract Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with strong correlations, either in electronic behavior or chemical segregation. In these cases, the details of atomic arrangements are generally not explored and analyzed. The knowledge of the generative physics and chemistry of the material can obviate this problem, since defect configuration libraries as stochastic representation of atomic level structures can be generated, or parameters of mesoscopic thermodynamic models can be derived. To obtain such information for improved predictions, we use data from atomically resolved microscopic images that visualize complex structural correlations within the system and translate them into statistical mechanical models of structure formation. Given the significant uncertainties about the microscopic aspects of the material’s processing history along with the limited number of available images, we combine model optimization techniques with the principles of statistical hypothesis testing. We demonstrate the approach on data from a series of atomically-resolved scanning transmission electron microscopy images of Mo x Re 1- x S 2 at varying ratios of Mo/Re stoichiometries, for which we propose an effective interaction model that is then used to generate atomic configurations and make testable predictions at a range of concentrations and formation temperatures.

25 ENERGY STORAGE↗

AeDES: a next-generation monitoring and forecasting system for environmental suitability of Aedes-borne disease transmission

Aedes-borne diseases, such as dengue and chikungunya, are responsible for more than 50 million infections worldwide every year, with an overall increase of 30-fold in the last 50 years, mainly due to city population growth, more frequent travels and ecological changes. In the United States of America, the vast majority of Aedes-borne infections are imported from endemic regions by travelers, who can become new sources of mosquito infection upon their return home if the exposed population is susceptible to the disease, and if suitable environmental conditions for the mosquitoes and the virus are present. Since the susceptibility of the human population can be determined via periodic monitoring campaigns, the environmental suitability for the presence of mosquitoes and viruses becomes one of the most important pieces of information for decision makers in the health sector. We present a next-generation monitoring and forecasting system for Aedes-borne diseases’ environmental suitability (AeDES) of transmission in the conterminous United States and transboundary regions, using calibrated ento-epidemiological models, climate models and temperature observations. After analyzing the seasonal predictive skill of AeDES, we briefly consider the recent Zika epidemic, and the compound effects of the current Central American dengue outbreak happening during the SARS-CoV-2 pandemic, to illustrate how a combination of tailored deterministic and probabilistic forecasts can inform key prevention and control strategies .

54 ENVIRONMENTAL SCIENCES↗

Realizing a topological diode effect on the surface of a topological Kondo insulator

Introducing the concept of topology into material science has sparked a revolution from classic electronic and optoelectronic devices to topological quantum devices. The latter has potential for transferring energy and information with unprecedented efficiency. Here, we demonstrate a topological diode effect on the surface of a three-dimensional material, SmB 6 , a candidate topological Kondo insulator. The diode effect is evidenced by pronounced rectification and photogalvanic effects under electromagnetic modulation and radiation at radio frequency. Our experimental results and modeling suggest that these prominent effects are intimately tied to the spatially inhomogeneous formation of topological surface states (TSS) at the intermediate temperature. This work provides a manner of breaking the mirror symmetry (in addition to the inversion symmetry), resulting in the formation of pn-junctions between puddles of metallic TSS. Further, this effect paves the way for efficient current rectifiers or energy-harvesting devices working down to radio frequency range at low temperature, which could be extended to high temperatures using other topological insulators with large bulk gap.

36 MATERIALS SCIENCE↗

Numerical-heating effects in atmospheric pressure streamer discharges simulated with a PIC code

Artificial heating in plasma simulations is a well-known phenomenon which occurs when, among other things, the Debye length is poorly resolved by the simulation mesh. Here, in this work, the degree to which numerical-heating occurs during a simulation of a nanosecond atmospheric pressure streamer discharge is examined. The streamer is simulated using a two-dimensional finite-element, particle-in-cell code Empire, which uses direct simulation Monte Carlo for binary particle interactions. Initially, an estimate of the numerical-heating rate applied to Empire is performed using a simple plasma model. Second, a positive atmospheric pressure streamer discharge simulation is performed to study the effects of numerical heating on plasma density, electron temperature, and streamer velocity. The nominal Debye length is approximately 1 μm and the amount of numerical heating introduced in the simulation is varied by using mesh sizes ranging from 2 μm to 20 μm. A measurable numerical heating quantity is proposed that can be used to estimate the appropriate element size and quantify the numerical-heating that can be expected over the simulation time for an atmospheric pressure streamer. In conclusion while Δx/λ D violations can be an issue it is not likely to be an issue with streamer discharges that are temporally short and occur in environments where collision frequencies are high. This result validates the rationale of grid size choices for a large amount of previously published works where Δx/λ D violation was not clearly addressed. Primary finding of this work is that numerical heating is of minor concern for plasma simulations where electron–neutral collisions are numerous such that multiple collisions can occur within a single plasma period.

Nikic, Dejan [University of New Mexico, Albuquerqu↗

Micromechanical Surrogate Machine Learning Model for Creep Deformation Modeling

Process variability during the manufacture of gas turbine engine hot section components can significantly affect the material’s resulting microstructure. In casting, for instance, geometric variation within a component (thin sections versus thick sections, radial location) influences cooling rates and the resulting grain size. The high temperature creep response is known to be sensitive to grain size owing to a diffusional creep mechanism which occurs more readily along grain boundaries. Microstructural variation correspondingly drives mechanical behavior which propagates into component scale performance uncertainty. These factors are essential when planning inspection, maintenance, and repair strategies within a reliability framework. These benefits provide opportunities to increase overall energy efficiency through refined margins. Critically, there is an opportunity to bolster existing data-driven reliability models using physics-driven process-structure-property relations. Here we present recent work establishing a framework for evaluating the probabilistic creep performance of high-temperature materials. A novel microstructure-sensitive crystal plasticity finite element model is established that captures both grain boundary and crystallographic deformation effects. The computationally expensive physics model is calibrated using a statistical approach and this high-fidelity model is subsequently used to train a computationally efficient machine learning surrogate model. The surrogate model is essential for sampling a large ensemble of simulated structure-property pair results. The ensemble data are then mined to extract salient trends to be incorporated into a microstructure-sensitive reliability model. The proposed approach represents a novel way to capture microstructure-sensitive trends from physics-based models within a modern reliability framework.

Fernandez-Zelaia, Patxi [ORNL]↗

Dataset for "Resistance of Boron Nitride Nanotubes to Radiation-Induced Oxidation" as published in The Journal of Physical Chemistry C

We present unprecedented results on the damage thresholds and pathways for boron nitride nanotubes (BNNT) under the influence of energetic electrons in an oxidative gas environment, using an environmental aberration-corrected electron microscope over a range of oxygen pressures. We observe a damage cascade process that resists damage until a higher electron dose, compared with carbon nanotubes, initiating at defect-free BNNT sidewalls and proceeding through the conversion from crystalline nanotubes to amorphous boron nitride (BN), resisting oxidation throughout. We compare with prior results on the oxidation of carbon nanotubes and present a model that attributes the onset of damage in both cases to a physisorbed oxygen layer that reduces the threshold for damage onset. Surprisingly, increased temperatures offer protection against damage, as do electron dose rates that significantly exceed the oxygen dose rates, and our model attributes both effects to a physisorbed oxygen population.

Adsorption↗

Bridging gaps in permafrost-shrub understanding

Permafrost, permanently frozen ground which underlies much of the Arctic and sub-Arctic, is influenced by deciduous shrubs, yet our understanding of permafrost-shrub interactions is limited. This is largely due to a lack of widespread, long-term, high-quality observations across Arctic and sub-Arctic systems, which are difficult to study due to their remote locations. Shrubs are rapidly expanding in many areas of Arctic tundra and can either amplify or inhibit permafrost thaw, making it crucial that we can understand and predict permafrost-shrub interactions. As we have limited time and resources to make observations, we must design our field campaigns to be as impactful as possible. Below we outline the current state of knowledge and give suggestions about how we can maximize our fieldwork’s impact. From field studies conducted around the Arctic, we know that shrubs generally have a cooling effect on permafrost in the summer, largely caused by the shrub canopy shading the soil. However, summertime cooling can be counteracted by a warming effect in winter, caused by the trapping of blowing snow by shrubs, which leads to increased snow depths. In addition to these commonly observed effects, both observations and models show that other local factors such as climate, soil, snow, and disturbances can interact to cause contrasting dominant effects on permafrost temperatures. For example, shrubs that protrude through the snowpack have been observed to cool permafrost in winter via thermal bridging between the air above the snow and the soil below. However, at other research sites, protruding shrubs lower the surface albedo and cause earlier snowmelt in spring, amplifying permafrost thaw by exposing the soil to thawing earlier. Protruding shrubs have also been observed to induce snow melt in autumn, creating ice layers at the snow surface that prevent further snow accumulation and eliminate the ability of shrubs to trap blowing snow, thereby reducing the winter warming effect. While we understand the physical processes that lead to these effects, we cannot explain why we observe different effects between sites.

54 ENVIRONMENTAL SCIENCES↗

MMMnet: A Neural Network Surrogate for Real-Time Transport Prediction Based on the Updated Multi-Mode Model

The Multi-Mode Model (MMM) is a physics-based anomalous transport model integrated into TRANSP for predicting electron and ion thermal transport, electron and impurity particle transport, and toroidal and poloidal momentum transport. While MMM provides valuable predictive capabilities, its computational cost, although manageable for standard simulations, is too high for real-time control applications. MMMnet, a neural network-based surrogate model, is developed to address this challenge by significantly reducing computation time while maintaining high accuracy. Trained on TRANSP simulations of DIII-D discharges, MMMnet incorporates an updated version of MMM (9.0.10) with enhanced physics, including isotopic effects, plasma shaping via effective magnetic shear, unified correlation lengths for ion-scale modes, and a new physics-based model for the electromagnetic electron temperature gradient mode. A key advancement is MMMnet’s ability to predict all six transport coefficients, providing a comprehensive representation of plasma transport dynamics. MMMnet achieves a two-order-of-magnitude speed improvement while maintaining strong correlation with MMM diffusivities, making it well-suited for real-time tokamak control and scenario optimization.

DIII-D↗

An experimental investigation of flame and autoignition behavior of propane

We report autoignition delay time data are one important means to develop, quantify, and validate fundamental understanding of combustion chemistry at low temperatures (T<1200 K). However, low-temperature chemistry often has higher uncertainties and scatter in the experimental data compared with high-temperature ignition data (T>1200 K). In this study, autoignition properties of propane and oxygen mixtures were investigated using the University of Michigan rapid compression facility in order to understand the effects of ignition regimes on low-temperature ignition data. For the first time for propane, autoignition delay times were determined from pressure histories, and autoignition characteristics were simultaneously recorded using highspeed imaging of the test section through a transparent end-wall. Propane mixtures with fuel-to-O 2 equivalence ratios of φ = 0.25 and φ = 0.5 and O 2 -to-inert gas molar ratios of 1:3.76 were studied over the pressure range of 8.9 to 11.3 atm and the temperature range of 930 – 1070 K. The results showed homogeneous or strong autoignition occurred for all φ = 0.25 experiments, and inhomogeneous or mixed autoignition occurred for all φ = 0.5 experiments. While a limited temperature range is covered in the study, importantly the data span predicted transitions in autoignition behavior, allowing validation of autoignition regime hypotheses. Specifically, the results agree well with strong-autoignition limits proposed based on the Sankaran Criterion. The autoignition delay time data at the strong-ignition conditions are in excellent agreement with predictions using a well-validated detailed reaction mechanism from the literature and a zerodimensional modeling assumption. However, the experimental data at the mixed autoignition conditions were systematically faster than the model predictions, particularly at lower temperatures (T< ~970 K). The results are an important addition to the growing body of data in the literature that show mixed autoignition phenomena are important sources of the higher scatter observed in the low-temperature autoignition data for propane and other fuels. The results are discussed in terms of different methods to capture the effects of pre-autoignition heat release associated with mixed autoignition conditions and thereby address some of the discrepancies between kinetic modeling and experimental measurements.

42 ENGINEERING↗

Feasibility of using reactive silicate particles with temperature-responsive coatings to enhance the security of geologic carbon storage

The large-scale deployment of geologic carbon storage will require minimizing the risk of CO 2 leakage. Here we report on a novel strategy to seal leakage pathways by injecting functionalized reactive calcium silicate (CaSiO 3 ) particles. The particles consist of a mineral silicate core within a temperature-sensitive Poly(N,N-dimethylaminoethyl methacrylate) coating that limits contact between the core and the surrounding CO 2 (aq) above a switching temperature making them relatively unreactive deep in the subsurface. If the CO 2 leaks to shallower depths and cooler temperatures, the coatings would extend and enable the silicate core to react with CO 2(aq) to form solid carbonate precipitates that reduce the permeability of the fracture or flow path. A combined laboratory- and simulation-based investigation was conducted to explore key early-stage research questions related to the feasibility of this leakage management strategy. Sand columns were injected with either coated or uncoated CaSiO 3 particles and the permeability was measured before and after exposure to CO 2 . Experiments were conducted at 35 °C and 70 °C, a range that spans the switching temperature for the coatings. Results show that at the cooler temperature the coating effectively enabled reaction and permeability reduction. At higher temperatures, the coated particles limited mineral carbonation and the permeability decrease was minimal compared to columns with uncoated particles. Here, the morphology and location of the precipitates provides insight about permeability evolution. Model simulations of 2D radial particle transport from an injection point provided insight into the effects of particle size, coating properties, and concentrations of particles in several representative rock formations.

54 ENVIRONMENTAL SCIENCES↗

Enhancement of Thermal Conductivity of Bentonite Buffer Materials with Copper Wires/Meshes for High-Level Radioactive Waste Disposal

In high-level radioactive waste disposal, a heat-generating waste canister is generally encased with a layer of bentonite-based buffer material acting as an engineered barrier to limit water percolation and radionuclide release. The low thermal conductivity of bentonite (~0.5 W/m∙K) combined with a high thermal loading waste package may result in a high surface temperature on the package that can potentially impact the structural integrity of the package itself as well as the surrounding buffer material. We show in this paper that the thermal conductivity of bentonite can be effectively enhanced by embedding copper wires/meshes across the buffer layer to form fully connected high heat conduction pathways. A simple calculation based on Rayleigh’s model shows that a required thermal conductivity of 5 W/m∙K for effective heat dissipation can be achieved simply by adding ~1 vol % of copper wires/meshes into bentonite. As a result, the peak surface temperature on a large waste package such as a dual-purpose canister can be reduced by up to 300°C, leading to a significant reduction in the surface storage time for waste cooling and therefore the overall cost for direct disposal of such waste packages. Because of the ensured full thermal percolation across the buffer layer, copper wires/meshes turn out to be much more effective than any other materials currently suggested (such as graphene or graphite) in enhancing the thermal conductivity of buffer material. Furthermore, the embedded copper wires/meshes can help reinforce the mechanical strength of the buffer material, thus preventing the material from a potential erosion by a possible intrusion of dilute groundwater.

36 MATERIALS SCIENCE↗

Investigating the impact of environmental factors on West Nile virus human case prediction in Ontario, Canada

West Nile virus is the most common mosquito borne disease in North America and the leading cause of viral encephalitis. West Nile virus is primarily transmitted between birds and mosquitoes while humans are incidental, dead-end hosts. Climate change may increase the risk of human infections as climatic variables have been shown to affect the mosquito life cycle, biting rate, incubation period of the disease in mosquitoes, and bird migration patterns. We develop a zero-inflated Poisson model to investigate how human West Nile virus case counts vary with respect to mosquito abundance and infection rates, bird abundance, and other environmental covariates. We use a Bayesian paradigm to fit our model to data from 2010–2019 in Ontario, Canada. Our results show mosquito infection rate, temperature, precipitation, and crow abundance are positively correlated with human cases while NDVI and robin abundance are negatively correlated with human cases. We find the inclusion of spatial random effects allows for more accurate predictions, particularly in years where cases are higher. Our model is able to accurately predict the magnitude and timing of yearly West Nile virus outbreaks and could be a valuable tool for public health officials to implement prevention strategies to mitigate these outbreaks.

60 APPLIED LIFE SCIENCES↗

Effect of Adsorbed Carboxylates on the Dissolution of Boehmite Nanoplates in Highly Alkaline Solutions

Understanding the dissolution of boehmite in highly alkaline solutions is important to the processing of the complex nuclear wastes stored at the Hanford (WA) and Savannah River (SC) sites. Here, we report the adsorption of model carboxylate anions on boehmite nanoplates in alkaline solutions and their effects on subsequent boehmite dissolution in 3 M NaOH at 80 °C. Although expectedly lower than at circumneutral pH, adsorption of oxalate at pH 13 at room temperature was significant and remained so through a linear decrease to 3 M NaOH conditions with no evidence for the appearance of new phases. Modeling of the adsorption data and rate were consistent with the formation of outer-sphere surface complexes. By using these conditions to preload the boehmite nanoplates with oxalate, and separately acetate, we measured and compared their dissolution behavior at 80 °C and observed a clear suppression of the dissolution rate for the case of adsorbed oxalate by 23% and for adsorbed acetate by 10% compared to pure solids. Ex situ scanning electron microscopy (SEM) and transmission electron microscopy (TEM) characterization revealed no detectable difference in the morphologic evolution of the dissolving boehmite materials. In conclusion, we nonetheless conclude that pre-adsorbed carboxylate anions, even as nominally weakly bound outer-sphere complexes, can persist on the surface through highly alkaline conditions, decreasing the density of dissolution-active sites and thereby adding an extrinsic control on the dissolution rate.

Adsorption kinetics↗

The benefits of diligence: how precise are predicted gravitational wave spectra in models with phase transitions?

Models of particle physics that feature phase transitions typically provide predictions for stochastic gravitational wave signals at future detectors and such predictions are used to delineate portions of the model parameter space that can be constrained. The question is: how precise are such predictions? Uncertainties enter in the calculation of the macroscopic thermal parameters and the dynamics of the phase transition itself. We calculate such uncertainties with increasing levels of sophistication in treating the phase transition dynamics. Currently, the highest level of diligence corresponds to careful treatments of the source lifetime; mean bubble separation; going beyond the bag model approximation in solving the hydrodynamics equations and explicitly calculating the fraction of energy in the fluid from these equations rather than using a fit; and including fits for the energy lost to vorticity modes and reheating effects. The lowest level of diligence incorporates none of these effects. We compute the percolation and nucleation temperatures, the mean bubble separation, the fluid velocity, and ultimately the gravitational wave spectrum corresponding to the level of highest diligence for three explicit examples: SMEFT, a dark sector Higgs model, and the real singlet-extended Standard Model (xSM). In each model, we contrast different levels of diligence in the calculation and find that the difference in the final predicted signal can be several orders of magnitude. Our results indicate that calculating the gravitational wave spectrum for particle physics models and deducing precise constraints on the parameter space of such models continues to remain very much a work in progress and warrants care.

79 ASTRONOMY AND ASTROPHYSICS↗

Numerical Investigation of Wall-Cooling Effect on Aero-Optical Distortions for Hypersonic Boundary Layer

Compressible wall-modeled large-eddy simulations of Mach 8 turbulent boundary-layer flows over a flat plate were carried out for the conditions of the hypersonic wind tunnel at Sandia National Laboratories. The simulations provide new insight into the effect of wall cooling on the aero-optical path distortions for hypersonic turbulent boundary-layer flows. Four different wall-to-recovery temperature ratios, 0.3, 0.48, 0.71, and 0.89, are considered. Despite the much lower grid resolution, the mean velocity, temperature, and resolved Reynolds stress profiles from the simulation for a temperature ratio of 0.48 are in good agreement with those from a reference direct numerical simulation. The normalized root-mean-square optical path difference obtained from the present simulations is compared with that from reference direct numerical simulations, Sandia experiments, as well as predictions obtained with a semi-analytical model by Notre Dame University. Here the present analysis focuses on the effect of wall cooling on the wall-normal density correlations, on key underlying assumptions of the aforementioned model such as the strong Reynolds analogy, and on the elevation angle effect on the optical path difference. Wall cooling is found to increase the velocity fluctuations and decrease the density fluctuations, resulting in an overall reduction of the normalized optical path distortion. Compared to the simulations, the basic strong Reynolds analogy overpredicts the temperature fluctuations for cooled walls. Also different from the strong Reynolds analogy, the velocity and temperature fluctuations are not perfectly anticorrelated. Finally, as the wall temperature is raised, the density correlation length, away from the wall but inside the boundary layer, increases significantly for beam paths tilted in the downstream direction.

42 ENGINEERING↗

Analysis of ducted fuel injection at high-pressure transcritical conditions using large-eddy simulations

Ducted fuel injection (DFI) is a proposed fuel injection concept for achieving substantial reductions in emissions. In this concept, the fuel is injected through a coannular duct, resulting in increased fuel-air mixing and minimized formation of soot and other unwanted combustion products. Apart from comprehensive experimental investigations on DFI, so far computational studies have been limited to single-point Reynolds-averaged Navier Stokes simulations. Therefore, the objective of this work is to complement these studies by performing large-eddy simulations using a diffuse-interface method to examine the physical mechanisms and combustion processes of DFI, specifically focusing on the mixing process and the effect of fuel-ducting on combustion and pollutant emissions. To this end, finite-rate chemistry simulations are performed of the DFI configuration corresponding to the Engine Combustion Network Spray A injector at transcritical conditions (n-dodecane fuel, 60 bar pressure and 1000 K temperature chamber conditions). A two-equation soot model is employed for the qualitative analysis of soot emissions. Direct comparisons of averaged and instantaneous flow field results with the Spray A configuration are performed to assess the effect of DFI on the first- and second-stage ignition and soot formation. Compared to the free-spray condition, the results show that the DFI case exhibits a combination of (i) increased mass flow rate and entrained air, (ii) larger pressure drop magnitude and flow velocity, and (iii) a closer-to-stoichiometric mixture composition (both globally and locally), each of which is conjectured to contribute toward reduced soot production.

33 ADVANCED PROPULSION SYSTEMS↗

Cool rooms for indoor heat resilience: Evaluating affordable cooling strategies in heat-stressed California homes

Extreme heat conditions pose significant indoor survivability challenges for resource-constrained communities, which often lack access to cooling, have poorly insulated homes, and face compounding socioeconomic vulnerabilities. Moreover, concurrent power outages worsen health risks and heat-related illnesses. It is therefore crucial to develop innovative and affordable cooling approaches to protect vulnerable populations. This study assesses the efficacy of “cool rooms”– a designated space within a home equipped with passive and low-power active cooling measures to maintain safe indoor temperatures during extreme heat events and power disruptions. Using a physics-based building energy modeling approach, we evaluate the efficacy of various retrofit packages in maintaining thermal safety within the cool room under recent extreme heat conditions. The results indicate that passive measures can reduce 64% of hours with unmet standard effective temperatures, while the combination of passive and low-power active measures with built-in batteries further cuts this to 86%. Nevertheless, these strategies remain insufficient to maintain indoor thermal safety during extended outages. In contrast, integrating a solar-powered mini-split heat pump, whose technical potential was evaluated in this study, reduces indoor air temperatures below the 28 °C overheating threshold and significantly improves indoor habitability. The localized cool room strategy also offers potential for grid resilience by reducing peak electricity demand by up to 70% compared to whole house cooling during heat waves. The findings can inform the development of actionable heat mitigation plans and retrofit policies for residential communities with relatively low adoption of air conditioning such as warm marine climates.

Cool room↗

Analytical benchmark solution for 1-D neutron transport coupled with thermal conduction and material expansion

In this work we present fully analytical solutions for a class of finite, homogeneous, 1-D slab benchmark problems with nonlinear temperature feedback effects. The proposed class of benchmarks include multiplicative 1-D neutron transport (limited to quasistatic S{sub 2} with μ = ±1) coupled with thermal conduction, convection, Doppler broadening, and expansion effects along the length of the slab. This class of benchmark models, along with the corresponding analytical solutions, are valuable for validating multiphysics analysis frameworks that support coupled neutronics/thermal/structural calculations. Analytical solutions for the benchmarks are obtained by introducing an ansatz that the equilibrium flux and temperature distributions in the slab have the same shape. Specific values for the total microscopic cross section, σ{sub t,0}, and conductive heat transfer coefficient, h, that satisfy the assumed ansatz are then determined. A discussion of the procedure for generating benchmark models and analytical solutions is provided, along with numerical results for an example set of model parameters and thoughts on practical applications of the benchmarks for multiphysics code validation. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗