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DOE OSTI2022

A Generalizable Evaluated Approach, Applying Advanced Geospatial Statistical Methods, to Identify High Lead Exposure Locations at Census Tract Scale: Michigan Case Study

BACKGROUND: Despite great progress in reducing environmental lead (Pb) levels, many children in the United States are still being exposed. OBJECTIVE: Our aim was to develop a generalizable approach for systematically identifying, verifying, and analyzing locations with high prevalence of children’s elevated blood Pb levels (EBLLs) and to assess available Pb models/indices as surrogates, using a Michigan case study. METHODS: We obtained ~1:9 million BLL test results of children <6 years of age in Michigan from 2006–2016; we then evaluated them for data representativeness by comparing two percentage EBLL (%EBLL) rates (number of children tested with EBLL divided by both number of children tested and total population). We analyzed %EBLLs across census tracts over three time periods and between two EBLL reference values (≥5 vs. ≥10 μg/dL) to evaluate consistency. Locations with high %EBLLs were identified by a top 20 percentile method and a Getis-Ord Gi* geospatial cluster “hotspot” analysis. For the locations identified, we analyzed convergences with three available Pb exposure models/indices based on old housing and sociodemographics. RESULTS: Analyses of 2014–2016 %EBLL data identified 11 Michigan locations via cluster analysis and 80 additional locations via the top 20 percentile method and their associated census tracts. Data representativeness and consistency were supported by a 0.93 correlation coefficient between the two EBLL rates over 11 y, and a Kappa score of ~0:8 of %EBLL hotspots across the time periods (2014–2016) and reference values. Many EBLL hotspot locations converge with current Pb exposure models/indices; others diverge, suggesting additional Pb sources for targeted interventions. DISCUSSION: This analysis confirmed known Pb hotspot locations and revealed new ones at a finer geographic resolution than previously available, using advanced geospatial statistical methods and mapping/visualization. It also assessed the utility of surrogates in the absence of blood Pb data. This approach could be applied to other states to inform Pb mitigation and prevention efforts. https://doi.org/10.1289/EHP9705

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Dynamics of N 2 O in vicinity of plant residues: a microsensor approach

Plant residues decomposing within the soil matrix are known to serve as hotspots of N 2 O production. However, the lack of technical tools for microscale in-situ N 2 O measurements limits understanding of hotspot functioning. Our aim was to assess performance of microsensor technology for evaluating the temporal patterns of N 2 O production in immediate vicinity to decomposing plant residues. We incorporated intact switchgrass leaves and roots into soil matrix and monitored O 2 depletion and N 2 O production using electrochemical microsensors along with N 2 O emission from the soil. We also measured residue’s water absorption and b-glucosidase activity on the surface of the residue - the characteristics related to microenvironmental conditions and biological activity near the residue. N 2 O production in the vicinity of switchgrass residues began within 0–12 h after the wetting, reached peak at ~0.6 day and decreased by day 2. N 2 O was higher near leaf than near root residues due to greater leaf N contents and water absorption by the leaves. However, N 2 O production near the roots started sooner than near the leaves, in part due to high initial enzyme levels on root surfaces. Electrochemical microsensor is a useful tool for in-situ micro-scale N 2 O monitoring in immediate vicinity of soil incorporated plant residues. Monitoring provided valuable information on N 2 O production near leaves and roots, its temporal dynamic, and the factors affecting it. The N 2 O production from residues measured by microsensors was consistent with the N 2 O emission from the whole soil, demonstrating the validity of the microsensors for N 2 O hotspot studies.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Energy localization efficiency in 1,3,5-trinitro-2,4,6-triaminobenzene pore collapse mechanisms

Atomistic and continuum scale modeling efforts have shown that the shock-induced collapse of porosity can occur via a wide range of mechanisms dependent on pore morphology, the shockwave pressure, and material properties. The mechanisms that occur under weaker shocks tend to be more efficient at localizing thermal energy but do not result in high, absolute temperatures or spatially large localizations compared to mechanisms found under strong shock conditions. However, the energetic material 1,3,5-trinitro-2,4,6-triaminobenzene (TATB) undergoes a wide range of collapse mechanisms that are not typical of similar materials, leaving the collapse mechanisms and the resultant energy localization from the collapse, i.e., hotspots, relatively uncharacterized. Therefore, we present the pore collapse simulations of cylindrical pores in TATB for a wide range of pore sizes and shock strengths that trigger viscoplastic collapses that occur almost entirely perpendicular to the shock direction for weak shocks and hydrodynamic-like collapses for strong shocks that do not break the strong hydrogen bonds of the TATB basal planes. The resulting hotspot temperature fields from these mechanisms follow trends that differ considerably from other energetic materials; hence, we compare them under normalized temperature values to assess the relative efficiency of each mechanism to localize energy. The local intra-molecular strain energy of the hotspots is also assessed to better understand the physical mechanisms behind the phenomena that lead to a latent potential energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Effects of sub‐mm cylindrical voids on detonation performance in PBX 9501

Abstract Internal features of varying scale and geometry are always present in explosives systems. Below a critical length, dependent on the explosive, these features can operate as a driving force for energy concentration and reaction, known as hotspots. At larger length scales, internal features result in jetting and detonation wave shaping, allowing for bulk work to be done by the explosive as is seen in shape charges. To date, a large volume of work has been performed to simulate hotspot ignition and large‐scale wave shaping. However, little experimental data exists on the effects of features in intermediate length scales, 0.1 to 1 millimeter. It has been observed in many tests that these small‐scale features can influence the high explosive (HE) performance and in some cases cause substantial damage to adjacent systems. This work provides quantitative data on the effects of machined voids moderately above more typical hotspot lengths, 0.3–0.8 mm in diameter, in PBX 9501 pressed to 1.785 g cm −3 ±2.5 mg cm −3 . Streak imaging was used to visualize void collapse, jet velocity, re‐initiation time, and wave shape evolution. Delay in detonation front propagation time was found to be linearly dependent on the void diameter and jet velocity was found to be independent within the tested range and resolution. Cut‐back experiments were used to investigate wave shape distortion and evolution downstream of the void, showing consistent growth and decay shapes across all void sizes. Simulations using CTH, a hydrocode by Sandia National Laboratory, were used to investigate void collapse showing agreement with the trends of experimental results but yielded inaccurate wave shape development delay values. Both simulation and experimental results identified several re‐initiation mechanisms with jetting and subsequent double shocking of localized HE being the dominant mechanisms for the void sizes that were studied.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2023

Remote effects of Tibetan Plateau spring land temperature on global subseasonal to seasonal precipitation prediction and comparison with effects of sea surface temperature: the GEWEX/LS4P Phase I experiment

The prediction skill for precipitation anomalies in late spring and summer months—a significant component of extreme climate events—has remained stubbornly low for years. This paper presents a new idea that utilizes information on boreal spring land surface temperature/subsurface temperature (LST/SUBT) anomalies over the Tibetan Plateau (TP) to improve prediction of subsequent summer droughts/floods over several regions over the world, East Asia and North America in particular. The work was performed in the framework of the GEWEX/LS4P Phase I (LS4P-I) experiment, which focused on whether the TP LST/SUBT provides an additional source for subseasonal-to-seasonal (S2S) predictability. The summer 2003, when there were severe drought/flood over the southern/northern part of the Yangtze River basin, respectively, has been selected as the focus case. With the newly developed LST/SUBT initialization method, the observed surface temperature anomaly over the TP has been partially produced by the LS4P-I model ensemble mean, and 8 hotspot regions in the world were identified where June precipitation is significantly associated with anomalies of May TP land temperature. Consideration of the TP LST/SUBT effect has produced about 25–50% of observed precipitation anomalies in most hotspot regions. The multiple models have shown more consistency in the hotspot regions along the Tibetan Plateau-Rocky Mountain Circumglobal (TRC) wave train. The mechanisms for the LST/SUBT effect on the 2003 drought over the southern part of the Yangtze River Basin are discussed. For comparison, the global SST effect has also been tested and 6 regions with significant SST effects were identified in the 2003 case, explaining about 25–50% of precipitation anomalies over most of these regions. This study suggests that the TP LST/SUBT effect is a first-order source of S2S precipitation predictability, and hence it is comparable to that of the SST effect. With the completion of the LS4P-I, the LS4P-II has been launched and the LS4P-II protocol is briefly presented.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Microwave-assisted conversion of methane over H-(Fe)-ZSM-5: Evidence for formation of hot metal sites

We report microwave-assisted catalysis offers great promise as an “intensified” technology for chemical processing. The present study investigates microwave-assisted direct conversion of methane with focus on the design and evaluation of microwave-sensitive H-(Fe)ZSM-5 catalysts for the existence of hotspot formation. Isomorphous substituted H-(Fe)ZSM-5 catalysts are tuned to identify key design parameters that control their microwave sensitivity. Increasing the amount of Al and Fe substitution in the zeolite lattice is found to result in higher microwave sensitivity due to improved dielectric properties and hence facilitated microwave heating of the catalyst bed. Comparison between the performance of these catalysts in a conventional thermally-heated (CH) fixed-bed and a microwave (MW) reactor allows identification of the effect of microwave irradiation on the catalyst activity. Methane conversion is drastically enhanced at MW conditions (from 3% at CH conditions to 40% at MW conditions), indicating accelerated methane activation over the metal site and hence suggesting a hot metal site despite much lower catalyst bulk temperature measured in the microwave reactor. The existence of metal hotspot formation is further supported by the reaction product distribution and spent catalyst analysis. At MW conditions, C 2 (ethane and ethylene) and coke (mainly carbon nanotubes and nanofibers) selectivity are much higher at the cost of aromatics make compared to CH conditions. This can be explained by reduced aromatization activity at the Brønsted acid sites of the zeolite due to its lower relative temperature of the zeolite. The much-enhanced metal aggregation observed in the spent catalyst from the MW reactor along with the distribution of coke species further confirms the existence of selective heating (i.e. hotspot formation) occurring at the active metal site in the catalyst at MW conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Application of recoil-imaging time projection chambers to directional neutron background measurements in the SuperKEKB accelerator tunnel

Gaseous time projection chambers (TPCs) with high readout segmentation are capable of reconstructing detailed 3D ionization distributions of nuclear recoils resulting from elastic neutron scattering. Here, using a system of six compact TPCs with pixel ASIC readout, filled with a 70:30 mixture of He:CO 2 gas, we analyze the first directional measurements of beam-induced neutron backgrounds in the tunnel regions surrounding the Belle II detector at the SuperKEKB e + e – collider. With the use of 3D recoil tracking, we show that these TPCs are capable of maintaining nearly 100% nuclear recoil purity to reconstructed ionization energies (E reco ) as low as 5 keV ee . Using a large sample of Monte-Carlo (MC)-simulated 4 He, 12 C, and 16 O recoil tracks, we find consistency between predicted and measured recoil energy spectra in five of the six TPCs, providing useful validation of the neutron production mechanisms modeled in simulation. Restricting this sample to 4 He recoil tracks with E reco > 40 keV ee , we further demonstrate axial angular resolutions within 8° and we introduce a procedure that under suitable conditions, correctly assigns the vector direction to 91% of these simulated 4 He recoils. Applying this procedure to assign vector directions to measured 4 He recoil tracks, we observe consistency between the angular distributions of observed and simulated recoils, providing first experimental evidence of localized neutron “hotspots” in the accelerator tunnel. Observed rates of nuclear recoils in these TPCs suggest that simulation overestimates the neutron flux from these hotspots. Despite this, we estimate these hotspots to produce the majority of neutron backgrounds in the accelerator tunnel at SuperKEKB’s target luminosity of 6.3 x 10 35 cm –2 s –1 , making them important regions to continue to monitor.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Tidal Stream Energy Resource Characterization in the Salish Sea

Tidal stream energy holds great potential as a renewable energy source in regions of the world where tidal currents are strong and predictable. The tidal stream energy resource of a region is strongly controlled by its tidal wave characteristics, the local bathymetry, and coastal geometric features. The Salish Sea, a large estuary on the Pacific Northwest coast, represents a great tidal stream resource because of its strong tidal currents in many tidal channels. However, the tidal resource in the Salish Sea has not been systematically characterized, primarily because of its large area and complex bathymetry and coastlines. This paper presents a modeling study conducted to characterize the tidal energy resource of the Salish Sea based on a high-resolution three-dimensional tidal hydrodynamic model of the Salish Sea, which was extensively validated using data derived from 10 tidal gauge stations and 132 Acoustic Doppler Current Profiler stations. Model validation results indicated the Salish Sea hydrodynamic model is skillful in simulating tidal wave propagation and velocity distributions in the Salish Sea. Based on model results, a total of 16 tidal channels with strong tidal currents, 9 in the San Juan Islands and Rosario Strait regions and 7 in the Puget Sound, were identified as hotspots for potential tidal energy development. Velocity probability distributions and exceedance curves of cross-channel average velocity magnitudes were calculated at all 16 channels based on the recommendations of the International Electrotechnical Commission Technical Specifications for tidal energy resource characterization. The tidal energy resource at the 16 hotspots was also characterized using power density distributions and kinetic energy fluxes. The ranking of the kinetic energy fluxes suggested that Admiralty Inlet, Rosario Strait, and Middle Channel are the top three hotspot sites in the Salish Sea for tidal stream energy development. The study demonstrated the need for a high-resolution 3-D modeling framework for accurate simulation of tidal currents in large complex estuarine systems, in the context of tidal energy resource characterization.

tidal stream energy, resource characterization, Sa↗

DOE OSTI2021

Using extended MHD to explore lasers as a trigger for x-pinches

X-pinches have been shown to be a source of extremely intense x-ray emissions useful for diagnosing plasma dynamics and imaging biological objects. The most striking feature of an x-pinch is the hotspot, the point source from where all the x rays come from. Unfortunately, the exact timing and location of the hotspot are still unpredictable. Since an x-pinch hotspot forms from instabilities (like an m = 0 mode), we will computationally explore whether we can use a high-power laser to control the timing and location of these instabilities. Our goal is to reduce the temporal and spatial jitter associated with the x-ray burst. Using an extended MHD (XMHD) code, we explore the non-relativistic instability generation using a current profile of a 250 kA linear transformer driver system and laser characteristics of SLAC's Matter in Extreme Conditions laboratory. Our results include both laser-penetration results using a boundary-defined electromagnetic (EM) wave and instability results from a power-deposition method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Robustness of inertial fusion energy relevant implosions to low-mode asymmetries

Inertial confinement fusion implosions for power production need to be robust. Degradation sources need to be understood and considered for an economic power plant. In this work, the impact of low-mode asymmetries on yield is studied using 2D radiation hydrodynamics simulations for inertial fusion energy relevant implosions. First, a high-gain indirectly driven capsule design is developed. This design is subsequently degraded with low-mode drive asymmetries. The results show that yield is constant with increasing amounts of asymmetry until a cliff is reached where the yield quickly drops below ignition. Robustness arises because the degraded hotspot still has enough time to get to ignition before capsule decompression. This robustness occurs even though the asymmetry couples less energy to the hotspot and causes decompression to occur sooner. The robustness is linked to the generalized Lawson parameter, χ⁠. The value of χ steadily decreases with increasing asymmetry. Once χ is close to one, the hotspot is no longer able to ignite before the capsule decompresses. A simple piston model is used to predict where the robustness cliff is for any design. The trade-off between yield and robustness is also demonstrated.

Physics - Plasma physics↗

DOE OSTI2023

Improved ion heating in fast ignition by pulse shaping

The fast ignition paradigm for inertial fusion offers increased gain and tolerance of asymmetry by compressing fuel at low entropy and then quickly igniting a small region. Because this hotspot rapidly disassembles, the ions must be heated to ignition temperature as quickly as possible, but most ignitor designs directly heat electrons. A constant-power ignitor pulse, which is generally assumed, is suboptimal for coupling energy from electrons to ions. Using a simple model of a hotspot in isochoric plasma, a novel pulse shape to maximize ion heating is presented in analytical form. Bounds are derived on the maximum ion temperature attainable by electron heating only. Moreover, arranging for faster ion heating allows a smaller hotspot, improving fusion gain. As a result, under representative conditions, the optimized pulse can reduce ignition energy by over 20%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Pixel-Registered Multimodal Synchrotron XRF and FTIR Microscopies Reveal Salinity Stress Response Mechanisms in Pistachio

Background: Salinity is a major abiotic stress that negatively affects nearly all plant species at all stages of growth. Drought and poor-quality irrigation cause high soil salinity and salt accumulation via evaporation, reducing crop productivity. Despite its critical importance, the spatial localization of salt ions and associated biochemical changes within plants experiencing high salinity remains largely unknown. In this study, we developed a multimodal imaging pipeline to understand the impact of salinity on the pistachio rootstock UCB-1 (Pistacia atlantica x Pistacia integerrima). We directly link biochemical fingerprints in stem tissue architecture with salt ion localization to provide insights into the strategies pistachio uses to tolerate salinity. Results: We observed that Pistacia spp. exposed to high salt conditions accumulated Ca, Si, Cl, Al and Mg as hotspots within the pith, compared to the control (of which only Ca and Al co-locate). In contrast, there was a decrease in K between the control and salinity treatment. Hotspots of amide I and II were present in the cortex and pith of the salinity treated sample. Additionally, the salinity treatment resulted in an increased abundance of pectin and carbohydrates within the pith compared to the control, and the abundance of esters/carboxylic acid was greater in the salinity treatment. Conclusions: We determined that Cl and K, S and P, and biochemical components polysaccharide and pectin, esters and carboxylic acid, amide I and cellulose are the strongest drivers of salinity- treatment induced variability. In the cortex and phloem/xylem, a negative K-Ca correlation decreases in the salinity treatment. Several hotspots of elements and amide I (proteins) appear under salinity treatment, particularly in the cortex, suggesting an increase in the production of stress-related proteins (in response to high Cl) and/or structural proteins (i.e. Ca). Together, these results indicate that pistachio responds to salinity through ion compartmentalization coupled with a targeted biochemical adjustment, rather than a broadscale tissue-wide response. Overall, these novel, spatially resolved pixel-registered multimodal imaging data provide an enabling platform to understand the mechanisms of salinity tolerance in Pistacia spp and can be broadly applied to studying stress-related phenotype response in various plant tissues.

FTIR spectromicroscopy↗

DOE OSTI2022

Traffic safety analysis and model updating for freeways using Bayesian method

Freeway crash prediction models are the basic of traffic safety research, yet crash occurrence and the influencing factors change over time. In order to make sure the implemented safety models fit the current traffic environment, this study conducts a comparative analysis of 2017 and 2020 datasets collected from freeways in Suzhou, China. Herein, considering the spatial correlation among analysis units and the hierarchical data structure, a Bayesian conditional autoregressive negative binomial (CAR-NB) model and a Bayesian hierarchical CAR-NB (HCAR-NB) model were used to explore the safety influencing factors, and a traditional NB model was developed for further comparison. To update the HCAR-NB model from 2017 to 2020, Bayesian inference with informative priors was used to improve its goodness of fit and efficiency. Preliminary results showed that 1) the HCAR-NB model outperformed the NB model and CAR-NB model in prediction accuracy, and 2) the number of crashes was significantly correlated with average speed, speed variance, road segment length, number of lanes, and presence of ramps. The potential for safety improvement (PSI) method was applied to the modeling results to identify hotspots for the two years. The results confirmed that the hotspots spatiotemporally shifted among the freeways. The proposed crash prediction model and updating method are expected to assist implementation of informed countermeasures for freeway safety improvement.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Identifying spatiotemporal patterns in opioid vulnerability: investigating the links between disability, prescription opioids and opioid-related mortality

Background: The opioid crisis remains one of the most daunting and complex public health problems in the United States. This study investigates the national epidemic by analyzing vulnerability profiles of three key factors: opioid-related mortality rates, opioid prescription dispensing rates, and disability rank ordered rates. Methods: This study utilizes county level data, spanning the years 2014 through 2020, on the rates of opioid-related mortality, opioid prescription dispensing, and disability. To successfully estimate and predict trends in these opioid-related factors, we augment the Kalman Filter with a novel spatial component. To define opioid vulnerability profiles, we create heat maps of our filter’s predicted rates across the nation’s counties and identify the hotspots. In this context, hotspots are defined on a year-by-year basis as counties with rates in the top 5% nationally. Results: Our spatial Kalman filter demonstrates strong predictive performance. From 2014 to 2018, these predictions highlight consistent spatiotemporal patterns across all three factors, with Appalachia distinguished as the nation’s most vulnerable region. Starting in 2019 however, the dispensing rate profiles undergo a dramatic and chaotic shift. Conclusions: The initial primary drivers of opioid abuse in the Appalachian region were likely prescription opioids; however, it now appears that abuse is sustained by illegal drugs. Additionally, we find that the disabled subpopulation may be more at risk of opioid-related mortality than the general population. Public health initiatives must extend beyond controlling prescription practices to address the transition to and impact of illicit drug use.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

The Effects of Material-Filled Voids on Detonation Wave Shape in Rubberized RDX Explosives

The sensitivity of explosives is affected by inhomogeneities within the material. This is evident in the increased shock sensitivity of explosives with slightly lower densities resulting from an increased number of hotspots. The influence of hotspots on explosive initiation has been well studied; however, few studies have been conducted on the effect of intermediate-sized voids (0.1–10 mm) on a propagating detonation wave. Cylindrical voids filled with air have been studied for diameters ranging from 0.3 mm to 0.8 mm for both 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) and 1,3,5-trinitro-1,3,5-triazinane (RDX)-based rubberized explosives. Continuing the investigation into single cylindrical voids, this study examined the effects of 0.5 mm diameter voids filled with different inert cylindrical metals on the detonation wave shape for an RDX-based rubberized explosive. The metals selected for experiments were 1066 aluminum, brass, copper, and tungsten. The propagation of the detonation wave was captured using a digital streak camera. Experimental results showed that the extent of detonation wave shaping was closely tied to the density differential between the bulk explosive and metal insert. Forty-four different filler materials, including non-metals, were simulated using a hydrodynamic code to further analyze material inclusion effects. The main factors hypothesized to be of interest were bulk sound speed, shock impedance, and filler material density. We found that the local detonation delay could be correlated fairly well to a ratio of bulk sound speed and density. Understanding the influence of material inclusions on detonation performance and wave shape allows for tailoring of detonations.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2023

Synchrotron-based X-ray fluorescence microscopy mapping the ionome of a toxic freshwater cyanobacterium

Harmful algal blooms (HABs) pose a major environmental concern across the globe. In abundance, cyanobacteria, or so-called green-blue algae can produce extremely dangerous cyanotoxins that harm humans and animals. This study focused on the mapping and distribution of intracellular macro-and micronutrients of the widespread freshwater cyanobacteria Microcystis aeruginosa (M. aeruginosa). Towards a better understanding of trace metal uptake and homeostasis throughout the cell cycle, we quantitatively mapped the spatial distribution of the elements P, K, Fe, Ca, Zn, Mn, and Cu across the ultrastructure of frozen-hydrated single cells using state-of-theart X-ray nanofluorescence imaging at the Advanced Photon Source (APS) at Argonne National Laboratory. Further, bulk cellular nutrient and trace metal content correlated well with the total intracellular elemental content in individual cells obtained by quantitative synchrotron X-ray fluorescence measurements. Multi-dimensional mappings showed P and K atoms colocalized as discrete semicircular hotspots that were analyzed with respect to their stoichiometry. Elevated Cu and Ca concentrations were detected along division plane of cells. P and K were found to have similar spatial elemental distribution with about 65% and 69% of the total cellular P and K, respectively, located at the hotspots. The P and K colocalization were refined further using nanotomography, showing a K envelope surrounding the P core. Inorganic P and organic P compounds were specified using solution-state 31 P nuclear magnetic resonance (NMR) spectroscopy from M. aeruginosa. Of the total extracted P determined by 31 P NMR spectroscopy, 47% were found to be nucleotides while only 11% were polyphosphates. Multimodal X-ray imaging provides a better understanding of intracellular biochemical processes in cyanobacteria, helping us monitor and combat an emerging environmental threat.

31P NMR spectroscopy↗

DOE OSTI2020

Contribution of decomposing plant roots to N 2 O emissions by water absorption

The “sponge effect”, or water absorption by incorporated plant leaf residues, was recently identified as one of the mechanisms that drives activity in microbial hotspots. We explored the presence of the sponge effect in plant root residues, and its role in root decomposition and associated N 2 O and CO 2 emissions. Young soybean (Glycine max) plants were grown in microcosms with two soil materials dominated by (i) large (>30 μm Ø) and (ii) small (<10 μm Ø) pores. After termination, the microcosms with the decomposing roots were incubated at 50% and 75% water-filled pore space (WFPS) soil moisture levels. Root decomposition, water absorption by the decomposing roots, and water redistribution were quantified using X-ray computed micro-tomography (μCT), including dual-energy scanning. The results demonstrated occurrence of the sponge effect in young, in-situ grown soybean roots and sharp gradients in the distribution of the added liquid within ~150 µm distance from the decomposing roots. At 50% WFPS the large pore soil emitted 185% more N 2 O than the small pore soil; and, during the first 5 days of incubation, more N 2 O than the large pore soil at 75% WFPS. This finding indicates that the decomposing roots acted as hotspots of N 2 O production, potentially due to sponge effect and associated anoxic conditions. This study suggests that the interactions between pore characteristics and soil moisture can play a significant role in defining the contribution of detritusphere, specifically, decomposing young roots, to soil biogeochemical processes, including microbial activity and denitrification dynamics.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Modeling shock-induced void collapse in single-crystal Ta systems at the mesoscales

Understanding the role of microstructural heterogeneities on the shock wave propagation and defect evolution behavior is essential to predicting the dynamic response of metals. Heterogeneities, such as voids, provide challenges to understanding the wave propagation behavior as the shock-void interaction can collapse the void and result in large plastic strains and significant heating (hot spot formation) in the metal. Accurate modeling of this phenomenon requires predicting the void collapse mechanisms and the related heat generation and dissipation mechanisms (hotspot formation) that determine the microstructure evolution. While molecular dynamics (MD) simulations can model the void collapse behavior, the time/length scale capabilities pose a challenge to connect with continuum models or the experimental scales. Here, this study presents the capability of the newly developed quasi-coarse-grained dynamics (QCGD) method that extends the MD simulations to larger system sizes and longer times to model this phenomenon. This study uses QCGD simulations to investigate the mechanisms of shock wave interactions with pre-existing voids in single-crystal Ta microstructures for variations in shock pressures, void size, and loading orientations. For a given orientation, the plasticity contributions and rates of void collapse are observed to vary with shock pressures and void size. The larger void sizes and higher pressures result in increased temperatures (hot spots) and faster void collapse rates and unravel the variations in the plasticity contributions. In addition, QCGD simulations investigate the post-collapse microstructure evolution as a release wave travels through the hot spot region. The simulations reveal that the reduction in temperatures due to heat dissipation initiates the dynamic recrystallization behavior in the hotspot regions.

36 MATERIALS SCIENCE↗