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DOE OSTI2025

Evaluating post-fire watershed response to varying burn severity and precipitation regimes using fully-distributed and integrated hydrologic models

Wildfires can cause significant changes in vegetation and soil, which may lead to increased surface runoff and soil erosion, thereby affecting water cycling within ecosystems. This study uses the Advanced Terrestrial Simulator (ATS), an integrated and fully distributed hydrologic model at the watershed scale, to examine post-fire hydrologic responses in selected watersheds with varying burn severities in the Pacific Northwest region of the United States. The model integrates surface overland flow, subsurface flow, and canopy biophysical processes. We have developed a new fire module in ATS to account for changes in soil hydraulic properties caused by fire in the topsoil layer. Modeling results indicate that, in the year following a high-severity burn, watershed-averaged evapotranspiration decreases by 25%. Additionally, post-fire peak flows increase by 18-29% in watersheds burned with medium to high severity due to changes in soil properties. Conversely, a low-severity burn results in less than a 1% increase in post-fire peak flow. Furthermore, a high-severity fire causes a 38% reduction in the infiltration rate within the affected watershed during the first post-fire wet season. Hypothetical numerical experiments with varying precipitation regimes after a high-severity fire show that post-fire peak flows can increase by 1-29% due to fire-induced changes in soil hydraulic properties. This study highlights the importance of using fully distributed hydrologic models to quantify disturbance-feedback loops, which are essential for understanding the complexities brought about by spatial heterogeneity in post-fire landscapes.

ATS↗

DOE OSTI2022

Ocean circulation and climate variability in the northern South China Sea during the Greek Minimum derived from coral Δ 14 C and Sr/Ca records

Ocean circulation transports heat, salt and nutrients, and has profound impacts on the marine environment and climate change. However, the seasonal to centennial variations of the paleocirculation of the South China Sea (SCS) and their driving forces are still unclear due to limited records. Here we reconstructed a high-resolution Δ 14 C record of a coral from Sanya to investigate the seasonal variations of the SCS ocean circulation around 2300 cal yr BP during a grand solar minimum (GSM) period. The seasonal Δ 14 C variability shows the influence of coastal upwelling caused by the East Asian Summer Monsoon (EASM) in summer and the effect of water intrusion from the western Pacific Ocean driven by the Kuroshio Intrusion (KI) in winter. Here we compiled the marine radiocarbon reservoir correction (ΔR) records since 2500 cal yr BP, which indicate a gradual decrease of upwelling significantly correlated with the EASM. Comparisons with other climate records suggest that both the EASM and KI may regulate the ocean circulation variability on centennial time scales. As a good index of the sea surface temperature (SST), our Sr/Ca record and spectral analysis results show a low temperature and a low frequency of El Niño-Southern Oscillation (ENSO) events around 2300 cal yr BP. Moreover, the composite coral Sr/Ca-SST and ENSO index records since 2500 cal yr BP show relatively low SST and weak ENSO during GSMs, supporting the modulation of tropical SST and ENSO by solar activity. Our study has provided high-resolution proxy data and revealed the driving forces of ocean circulation and climate change in the SCS at multiple time scales, which should be considered in further modeling work.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Tropical Cyclone Frequency

Abstract The frequency with which tropical cyclones (TCs) occur controls all other aspects of tropical cyclone risk since a storm that does not occur can do no harm. Yet this frequency is poorly understood. There is no accepted theory that explains the average number of TCs that occur each year on the Earth, nor how that number will change with global warming. Arguments based on global budgets of heat or moisture do not yet appear helpful, nor does a detailed understanding of the physical processes of TC genesis. Empirical indices that predict TC frequency as a function of large‐scale environmental variables can explain some of its relative variations in space and time, but not its absolute value. Global numerical models with horizontal grid spacings on the order of 25–50 km have allowed much improved simulations of TC activity, however. Many such models project a decrease in frequency with warming, but some project an increase. Idealized simulations, including those at higher resolutions, offer promise by allowing a systematic, deductive investigation of the roles of individual environmental factors. In addition to the larger‐scale environmental modulation of genesis likelihood, precursor disturbances, or “seeds”, may exert an independent influence on TC frequency.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

In silico assessment of the potential of basalt amendments to reduce N 2 O emissions from bioenergy crops

Abstract The potential of large‐scale deployment of basalt to reduce N 2 O emissions from cultivated soils may contribute to climate stabilization beyond the CO 2 ‐removal effect from enhanced weathering. We used 3 years of field observations from maize ( Zea mays ) and miscanthus ( Miscanthus × giganteus ) to improve the nitrogen (N) module of the DayCent model and evaluate the potential of basalt amendments to reduce N losses and increase yields from two bioenergy crops. We found 20%–60% improvement in our N 2 O flux estimates over previous model descriptions. Model results predict that the application of basalt would reduce N 2 O emissions by 16% in maize and 9% in miscanthus. Lower N 2 O emissions responded to increases in the N 2 :N 2 O ratio of denitrification with basalt‐induced increases in soil pH, with minor contributions from the impact of P additions (a minor component of some basalts) on N immobilization. The larger reduction of N 2 O emissions in maize than in miscanthus was likely explained by a synergistic effect between soil pH and N content, leading to a higher sensitivity of the N 2 :N 2 O ratio to changes in pH in heavily fertilized maize. Basalt amendments led to modest increases in modeled yields and the nitrogen use efficiency (i.e., fertilizer‐N recover in crop production) of maize but did not affect the productivity of miscanthus. However, enhanced soil P availability maintained the long‐term productivity of crops with high nutrient requirements. The alleviation of plant P limitation led to enhanced plant N uptake, thereby contributing to lower microbial N availability and N 2 O emissions from crops with high nutrient requirements. Our results from the improved model suggest that the large‐scale deployment of basalt, by reducing N 2 O fluxes of cropping systems, could contribute to the sustainable intensification of agriculture and enhance the climate mitigation potential of bioenergy with carbon capture and storage strategies.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Large-Scale Forcing Impact on the Development of Shallow Convective Clouds Revealed From LASSO Large-Eddy Simulations

Real-world large-eddy simulations (LES) are driven by time-varying large-scale forcings (LSF) - e.g., temperature advection, moisture advection, and subsidence - derived from large-scale weather models. This study investigates the impact of the uncertainty in LSF on real-world LES in terms of the development of shallow convection at the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) atmospheric observatory for the 11 June 2016 case using LES provided by the U.S. Department of Energy's LES ARM Symbiotic Simulation and Observation (LASSO) activity. The LASSO dataset provides an ensemble of LES for the selected case, which consists of LES runs that were driven by different LSF. The two contrasting LES runs investigated here generate different types of convective clouds, i.e., nonprecipitating shallow clouds and precipitating cumulus congestus, mainly due to the difference of LSF in temperature advection in the free troposphere. The temperature advection modulates the strength of the capping inversion and therefore the buoyancy of the air parcels rising from the atmospheric boundary layer (ABL). The inversion, together with large-scale updrafts, controls the penetration of the ABL thermals into the free troposphere, leading to cumulus congestus in the case of a weaker inversion. In contrast, clouds remain shallow in the case of a strong inversion. Differences between the two simulations are amplified over time, as mixed-phase clouds are formed near the top of the congestus in the weaker inversion case. Furthermore, this high dependency of LES results to LSF stresses the importance of accurate LSF by large-scale models to real-world LES simulations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Scale selection and feedback loops for patterns in drift wave-zonal flow turbulence

The scale selection and feedback loops for the formation and sustainment of a mesoscopic staircase profile structure are investigated for drift wave-zonal flow turbulence. A mean field model derived from the Hasegawa-Wakatani system and including the evolution of mean density, mean vorticity and perturbed potential enstrophy (PE), is used. Here, it is found that a quasi-periodic zonal staircase forms from self-sharpening of modulation. The principle feedback loop is through the nonlinear dependence of mixing length on electron density gradient, which enters by way of the potential vorticity (PV) gradient. Counterintuitively, E×B shearing is not effective. Moreover, the number of steps in the staircase is sensitive to both the drive (production rate of PE and initial density gradient) and damping (flow viscosity and collisional diffusivity) factors. The minimal step scale is selected by competition between the initial density gradient and diffusive dissipation. Finite turbulence spreading is necessary to form the staircase, but moderate enhancement of turbulence spreading tends to wash out the pattern. The staircase retains a memory of its initial state. Both the mean E×B shear and zonal shear affect the staircase evolution. A strong mean shear quenches the pattern by suppressing the drift wave turbulence. Lastly, the implications of these findings are also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

SCALE Code System

The SCALE Code System is a widely used modeling and simulation suite for nuclear safety analysis and design that is developed, maintained, tested, and managed by the Reactor and Nuclear Systems Division (RNSD) of Oak Ridge National Laboratory (ORNL). SCALE provides a comprehensive, verified and validated, user-friendly tool set for criticality safety, reactor and lattice physics, radiation shielding, spent fuel and radioactive source term characterization, and sensitivity and uncertainty analysis. Since 1980, regulators, licensees, and research institutions around the world have used SCALE for safety analysis and design. SCALE provides an integrated framework with dozens of computational modules, including three deterministic and three Monte Carlo radiation transport solvers that are selected based on the desired solution strategy. SCALE includes current nuclear data libraries and problem-dependent processing tools for continuous-energy (CE) and multigroup (MG) neutronics and coupled neutron-gamma calculations, as well as activation, depletion, and decay calculations. SCALE includes unique capabilities for automated variance reduction for shielding calculations, as well as sensitivity and uncertainty analysis. SCALE’s graphical user interfaces assist with accurate system modeling, visualization of nuclear data, and convenient access to desired results.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Unusual electronic transport in (1 - x )Cu 2 Se-( x )CuInSe 2 hierarchical composites

The ability to control the relative density of electronic point defects as well as their energy distribution in semiconductors could afford a systematic modulation of their electronic, optical, and optoelectronic properties. Using a model binary hybrid system Cu 2 Se–CuInSe 2 , we have investigated the correlation between phase composition, microstructure, and electronic transport behavior in the synthesized composites. We found that both Cu 2 Se and CuInSe 2 phases coexist at multiple length scales, ranging from sub-ten nanometer to several micrometers, leading to the formation of a hybrid hierarchical microstructure. Astonishingly, the electronic phase diagram of the (1 - x)Cu 2 Se–(x)CuInSe 2 (15% ≤ x ≤ 100%) hierarchical composites remarkably deviates from the trend normally expected for composites between a heavily doped semiconductor (Cu 2 Se) and a poorly conducting phase (CuInSe 2 ). A sudden 3-fold increase in the electrical conductivity and carrier concentration along with a marginal increase in the carrier mobility is observed for composites at the vicinity of equimolar composition (48% ≤ x ≤ 52%). The carrier concentration increases from ~1.5 × 10 20 cm -3 for the composites with x ≤ 45% to 5.0 × 10 20 cm -3 for x = 50%, and remains constant at 4.5 × 10 20 cm -3 with x value in the range of 52% < x ≤ 90%, then quickly drops to 8 × 10 18 cm -3 for pristine CuInSe 2 phase (x = 100%). The atypical electronic behavior was rationalized in the light of the formation of an inter-band (IB) within the band gap, which arises from the hybridization of native electronic point defects from both Cu 2 Se and CuInSe 2 phases in the resulting hierarchical composites. The result points to a new strategy to modulate the electronic structure of semiconductor composites to maximize interaction and coupling between two fundamentally contrasting properties enabling access to electronic hybrid systems with potential applications as interactive and stimuli-responsive multifunctional materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Improved Upper Limit on Degree-scale CMB B -mode Polarization Power from the 670 Square-degree POLARBEAR Survey

We report an improved measurement of the degree-scale cosmic microwave background B-mode angular-power spectrum over 670 deg 2 sky area at 150 GHz with Polarbear. In the original analysis of the data, errors in the angle measurement of the continuously rotating half-wave plate, a polarization modulator, caused significant data loss. By introducing an angle-correction algorithm, the data volume is increased by a factor of 1.8. We report a new analysis using the larger data set. We find the measured B-mode spectrum is consistent with the ΛCDM model with Galactic dust foregrounds. We estimate the contamination of the foreground by cross-correlating our data and Planck 143, 217, and 353 GHz measurements, where its spectrum is modeled as a power law in angular scale and a modified blackbody in frequency. We place an upper limit on the tensor-to-scalar ratio r < 0.33 at 95% confidence level after marginalizing over the foreground parameters.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Pervaporative Dehydration of 2,3-Butanediol by Dense Poly(vinylidene fluoride) Hollow Fiber Membranes: Parameter Estimation, Process Design, and Technoeconomic Evaluation under Uncertainty

Pervaporation, combined with other separation processes, can effectively remove water from fermentation product streams, making it highly suitable for purifying alcohols like 2,3-butanediol (BDO). In this study, a dense poly(vinylidene fluoride) (PVDF) hollow fiber membrane module prototype was fabricated for BDO dehydration, achieving >0.2 LMH total flux and >95% BDO rejection. With a Markov chain Monte Carlo (MCMC) approach, Bayesian inference was used to quantify the uncertainty of the permeance parameters. A membrane cascade model was developed to scale up a process that purifies a preconcentrated BDO feed (70 wt %) to high purity (90 wt %). Through propagation of the uncertainty of the parameters and sensitivity analyses of the process variables, a cascade design was recommended. Despite data and model limitations, the framework enabled a reliable system analysis and economic evaluation, validated through tight confidence intervals in key process metrics, establishing the foundation for future applications of Bayesian methods in membrane-based processes.

Animal feed↗

DOE OSTI2025

Tuning the Conformations of an M4L4 Cage and Their Impact on Catalysis

Enzymes catalyze chemical reactions with remarkable rate enhancements and selectivity. Supramolecular catalysis seeks to understand and emulate these outcomes, leveraging noncovalent interactions, electric fields, and controlled active site microenvironments to enhance catalysis in an enzyme-like fashion. The effects of conformational dynamics on supramolecular catalysts and assemblies are, however, relatively unexplored, despite their crucial role in enzyme rate enhancement. Here, we elucidate the conformational landscape of a model M4L4 supramolecular host through a rational approach: stabilizing a high-energy conformer through distal ligand modification and a transient intermediate state through symmetry-matched guest encapsulation, as well as tuning the conformer distribution through same-charge metal exchange at the host vertices. Each of these structural modifications induces a substantial shift in the host's conformational landscape, offering insights into the rational design of conformationally dynamic cages and enzymes. Although the thermodynamic properties of the dynamic Ga4L412- cage can be influenced by temperature, solvent, and guest binding, we find that conformational change occurs on a time scale that renders it rate-limiting in a model catalytic reaction, precluding rate enhancement through conformational selection. This concept is illustrated by locking the catalytically inactive conformer to a high-energy conformer that is catalytically competent. These findings demonstrate that precise modulation of the conformational landscape of supramolecular hosts provides an effective strategy for controlling their catalytic activity and binding.

Catalysis↗

DOE OSTI2022

SAM-ML: Integrating data-driven closure with nuclear system code SAM for improved modeling capability

Advanced reactors often involve complicated thermal-fluid (T-F) phenomena. Modeling such phenomena with the traditional one-dimensional (1-D) system code is a challenging task. The System Analysis Module (SAM), a modern nuclear system code, has developed a coarse mesh multi-dimensional (multi-D) flow model to capture the spatial effect of T-F phenomena in advanced reactors. As a coarse mesh solver, constitutive relations are required for SAM's multi-D model for unresolved fine-scale physics, such as turbulence. Here this work presents a novel approach that integrates neural networks as data-driven closure for SAM's multi-D flow model. The data-driven closure is trained with fine-resolution data to ensure its accuracy while maintaining a coarse mesh setup to ensure its efficiency and consistency with SAM. We demonstrate the applicability of this SAM-ML capability in an open volume thermal stratification problem, where a neural network model serves as the eddy viscosity closure. A customized interface between the neural network and SAM is developed to ensure flexible and efficient data exchange. The SAM-ML results demonstrate superior performance compared to SAM's built-in zero-equation eddy viscosity closure. The case study shows that although the generalization capability of the data-driven closure still needs to be improved for different transient case or different geometric setup, SAM -ML demonstrates good potential for challenging simulation problems with improved accuracy and computational efficiency.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

U.S. Solar Photovoltaic System and Energy Storage Cost Benchmarks: Q1 2021

Based on our bottom-up modeling, the Q1 2021 PV and energy storage cost benchmarks are: $\$2.65$ per watt DC (WDC) (or $\$3.05$/WAC) for residential PV systems, 1.56/WDC (or $\$1.79$/WAC) for commercial rooftop PV systems, $\$1.64$/WDC (or $\$1.88$/WAC) for commercial ground-mount PV systems, $\$0.83$/WDC (or $\$1.13$/WAC) for fixed-tilt utility-scale PV systems, $\$0.89$/WDC (or $\$1.20$/WAC) for one-axis-tracking utility-scale PV systems, $\$30,326$-$\$33,618$ for a 7.15-kWDC residential PV system with 5 kW/12.5 kWh nameplate of storage, $\$2.04$ - $\$2.10$ million for a 1-MWDC commercial ground-mount PV system colocated with 600 kW/2.4 MWhusable of storage, $\$166$ - $\$167$ million for a 100-MWDC one-axis tracker PV system colocated with 60 MW/240 MWhusable of storage. Between 2020 and 2021, there were 3.3% ($\$0.0$9/W), 10.7% ($\$0.19$/W), and 12.3% ($\$0.13$/W) reductions (in 2020 USD) in the residential, commercial rooftop, and utility-scale (one-axis) PV system cost benchmarks respectively. Balance of system (BOS) costs have either increased or remained flat across sectors, year-on-year, unlike in previous benchmark reports, which generally have reported declining BOS costs. The increase in BOS cost has been offset by a 17% reduction in module cost. Overall, modeled PV installed costs across the three sectors have declined compared to our Q1 2020 system costs.

14 SOLAR ENERGY↗

DOE OSTI2019

Theoretical Understanding of the Linear Relationship between Convective Updrafts and Cloud-Base Height for Shallow Cumulus Clouds. Part I: Maritime Conditions

Zheng and Rosenfeld found linear relationships between the convective updrafts and cloud-base height z b using ground-based observations over both land and ocean. The empirical relationships allow for a novel satellite remote sensing technique of inferring the cloud-base updrafts and cloud condensation nuclei concentration, both of which are important for understanding aerosol–cloud–climate interactions but have been notoriously difficult to retrieve from space. In Part I of a two-part study, a theoretical framework is established for understanding this empirical relationship over the ocean. Part II deals with continental cumulus clouds. Using the bulk concept of mixed-layer (ML) model for shallow cumulus, I found that this relationship arises from the conservation law of energetics that requires the radiative flux divergence of an ML to balance surface buoyancy flux. Given a certain ML radiative cooling rate per unit mass Q, a deeper ML (higher z b ) undergoes more radiative cooling and requires stronger surface buoyancy flux to balance it, leading to stronger updrafts. The rate with which the updrafts vary with z b is modulated by Q. The cooling rate Q manifests strong resilience to external large-scale forcing that spans a wide range of climatology, allowing the slope of the updrafts– z b relationship to remain nearly invariant. This causes the relationship to manifest linearity. The physical mechanism underlying the resilience of Q to large-scale forcing, such as free-tropospheric moisture and sea surface temperature, is investigated through the lens of the radiative transfer theory (two-stream Schwarzschild equations) and an ML model for shallow cumulus.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Efficient Computation of Doppler-Broadened Elastic Scattering Kernel Moments Using Ladder-Operator Formulation

Anefficient routine for computing Legendre moments of the Doppler-broadened elastic scattering kernel, including resonance scattering effects, has been implemented in the ISOXML module of Griffin. Isotropic scattering in the center-of-mass system and the ideal gas model for target motion are assumed. A ladder-operator formulation is introduced to compute all Legendre moments from order 0 to N simultaneously, enabling near-linear scaling of computational cost with respect to the maximum Legendre order. A physics-based strategy for constructing outgoing energy grids has also been developed, in which a tailored base grid is combined with adaptive refinement to maintain accuracy while limiting the number of outgoing energy points. For energies between resonances, a constant cross-section model is employed to further reduce computational cost. In addition, a quantitative criterion is derived to determine isotope-wise cut-off incident energies based on a prescribed up-scattering probability coverage. For 238U, up to incident energies of approximately 75, 230, and 661 eV at 294, 900, and 2500 K (corresponding to a 2% up-scattering probability threshold), computation of P0 kernels requires 1–8 s and computation of P0–P5 kernels requires 0.4–4 min using a single thread, while maintaining 1–3% relative error in up-scattering probability. These results demonstrate that the proposed formulation enables accurate and computationally practical Doppler-broadened kernel generation for online multigroup cross-section production in Griffin.

Doppler-broadening↗

DOE OSTI2023

Urban Versus Lake Impacts on Heat Stress and Its Disparities in a Shoreline City

Abstract Shoreline cities are influenced by both urban‐scale processes and land‐water interactions, with consequences on heat exposure and its disparities. Heat exposure studies over these cities have focused on air and skin temperature, even though moisture advection from water bodies can also modulate heat stress. Here, using an ensemble of model simulations covering Chicago, we find that Lake Michigan strongly reduces heat exposure (2.75°C reduction in maximum average air temperature in Chicago) and heat stress (maximum average wet bulb globe temperature reduced by 0.86°C) during the day, while urbanization enhances them at night (2.75 and 1.57°C increases in minimum average air and wet bulb globe temperature, respectively). We also demonstrate that urban and lake impacts on temperature (particularly skin temperature), including their extremes, and lake‐to‐land gradients, are stronger than the corresponding impacts on heat stress, partly due to humidity‐related feedback. Likewise, environmental disparities across community areas in Chicago seen for skin temperature are much higher (1.29°C increase for maximum average values per $10,000 higher median income per capita) than disparities in air temperature (0.50°C increase) and wet bulb globe temperature (0.23°C increase). The results call for consistent use of physiologically relevant heat exposure metrics to accurately capture the public health implications of urbanization.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

LEED: A Lightwave Energy-Efficient Datacenter

The Lightwave Energy-Efficient Datacenter (LEED) program is a disruptive “green-field” approach that provides a quantum leap in the energy efficiency of datacenters. LEED’s fundamental value proposition is that a novel and re-architected optical network—RotorNet— can deliver “more bandwidth per buck” as well as unique system-level attributes that significantly improve overall datacenter energy efficiency and performance. LEED has developed three system-level testbeds. The first testbed uses calibrated hardware and software power measurements to determine server energy efficiency as a function of network bandwidth and workload. These measurements have shown that increasing network communications bandwidth dramatically increases server energy efficiency providing a realistic path to the overall ENLITENED program goal of doubling the number of transactions per joule. The second testbed demonstrates key hardware: a prototype low-loss, high-port count optical “selector switch”. This switch was fabricated, racked, and tested. Measured switch characteristics include loss, bandwidth, crosstalk, switch time, system-level switch time (including the transceivers), and bit error rate. The third testbed demonstrates a fully working and manufactured pinwheel design which dramatically lowers the cost of design, while delivering high switch radix and low reconfiguration times. The LEED project has tied these three novel photonic switch prototypes together with production servers and software through the development of a novel FPGA-based NIC platform called Corundum. Corundum ensures that the packet-switched protocols supported by commodity operating systems and devices can interface with the Rotor switch design. The LEED group has used this combined hardware and software prototype to characterize applications running at a commercially relevant scale. The project has used a combination of enhanced optical modulation amplitude (OMA) modulators, broadband multiplexers and demultiplexers, avalanche photodiodes, and a novel burst-mode receivers to enable the insertion of LEED-developed optical switches without the need for expensive optical amplification. Our modeling has shown that measured LEED-developed device characteristics can achieve link characteristics of 2 pJ/bit including both transceivers and the Rotor switch. In summary, the LEED program has demonstrated a credible and practical path, through novel hardware and software, to realize the program objectives of ENLITENED. The net result will ensure that the United States maintains its strength in the crucial sector of Information Technology, which is vital to both our economic security and our national security.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2018

The Role of Dimensionality in Understanding Granuloma Formation

Within the first 2–3 months of a Mycobacterium tuberculosis (Mtb) infection, 2–4 mm spherical structures called granulomas develop in the lungs of the infected hosts. These are the hallmark of tuberculosis (TB) infection in humans and non-human primates. A cascade of immunological events occurs in the first 3 months of granuloma formation that likely shapes the outcome of the infection. Understanding the main mechanisms driving granuloma development and function is key to generating treatments and vaccines. In vitro, in vivo, and in silico studies have been performed in the past decades to address the complexity of granuloma dynamics. This study builds on our previous 2D spatio-temporal hybrid computational model of granuloma formation in TB (GranSim) and presents for the first time a more realistic 3D implementation. We use uncertainty and sensitivity analysis techniques to calibrate the new 3D resolution to non-human primate (NHP) experimental data on bacterial levels per granuloma during the first 100 days post infection. Due to the large computational cost associated with running a 3D agent-based model, our major goal is to assess to what extent 2D and 3D simulations differ in predictions for TB granulomas and what can be learned in the context of 3D that is missed in 2D. Our findings suggest that in terms of major mechanisms driving bacterial burden, 2D and 3D models return very similar results. For example, Mtb growth rates and molecular regulation mechanisms are very important both in 2D and 3D, as are cellular movement and modulation of cell recruitment. The main difference we found was that the 3D model is less affected by crowding when cellular recruitment and movement of cells are increased. Overall, we conclude that the use of a 2D resolution in GranSim is warranted when large scale pilot runs are to be performed and if the goal is to determine major mechanisms driving infection outcome (e.g., bacterial load). To comprehensively compare the roles of model dimensionality, further tests and experimental data will be needed to expand our conclusions to molecular scale dynamics and multi-scale resolutions.

2D vs. 3D↗