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DOE OSTI2025

Visualization of Hemispherical Post‐Detonation Fireball Internal Structures

Hemispherical charges are initiated above a transparent plate in a half‐plane configuration, allowing optical access to the internal regions of the luminous fireball. High‐speed visualization enables characterization of the internal luminous structure, showing clearly the bright shell and dark core regions. Spectroscopic and pyrometric diagnostics are applied to these flows, generating quantitative information on the spatial distribution of temperature inside the fireball. Both cased and uncased charges can be examined using this methodology, and several different high explosives are tested. This approach can be useful in validation of detailed explosive fireball models. Initial comparisons with such models are presented.

detonation↗

DOE OSTI2021

Carbon-Based Multi-Phase Rotating Detonation Engine

Abstract This article focuses on extending an H2/air rotating detonation engine's detonability limits by introducing solid carbon particles into the combustor. Carbon black particles consisting of 1% volatility and a carbon concentration of 99% were used as a solid-phase mixing agent for enhanced reaction wave dynamics. Carbon black was found to sustain detonations over multiple operational regimes formerly unattainable without carbon particles. The experiments confirm that detonations were attainable over a wide range of operational parameters, including the total mass flux flowing through the annulus (≅120–270 kg/s m2), the hydrogen/air equivalence ratios (0.65–1.0), and carbon additions (0–20 g). Chemiluminescence imaging was used to visualize the detonation wave within the annulus, quantify detonation wave velocities, and define a detonability map. The detonability map demonstrates the advantage of carbon addition, shows that detonation-based combustion can be sustained at leaner equivalence ratios, reduces hydrogen consumption dependency. The detonation wave velocities decreased as the H2/air equivalence ratio was reduced, where, in general, the detonation wave velocities decreased with respect to the Chapman–Jouguet velocity, suggesting a decrease in the detonation waves efficiency with reduced H2 concentrations. However, an extraordinary phenomenon was witnessed at very lean H2/air equivalence ratios and low mass flux conditions, where the detonation wave velocity increased upward of 100 m/s. This variation is a direct effect of the carbon particles, which drive the detonation wave. Thus, the results demonstrate that carbon particles’ addition provides an economically feasible solution to sustain high-efficiency energy production.

Energy & Fuels↗

DOE OSTI2024

Lambda-PFLOTRAN 1.0: a workflow for incorporating organic matter chemistry informed by ultra high resolution mass spectrometry into biogeochemical modeling

Abstract. Organic matter (OM) composition plays a central role in microbial respiration of dissolved organic matter and subsequent biogeochemical reactions. Here, a direct connection of organic matter chemistry and thermodynamics to reactive transport simulators has been achieved through the newly developed Lambda-PFLOTRAN workflow tool that succinctly incorporates carbon chemistry data generated from Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) into reaction networks to simulate organic matter degradation and the resulting biogeochemistry. Lambda-PFLOTRAN is a Python-based workflow, executed through a Jupyter notebook interface, that digests raw FTICR-MS data, develops a representative reaction network based on substrate-explicit thermodynamic modeling (also termed lambda modeling due to its key thermodynamic parameter λ used therein), and completes a biogeochemical simulation with the open source, reactive flow and transport code PFLOTRAN. The workflow consists of the following five steps: configuration, thermodynamic (lambda) analysis, sensitivity analysis, parameter estimation, and simulation output and visualization. Two test cases are provided to demonstrate the functionality of the Lambda-PFLOTRAN workflow. The first test case uses laboratory incubation data of temporal oxygen depletion to fit lambda parameters (i.e., maximum utilization rate and microbial carrying capacity). A slightly more complex second test case fits multiple lambda formulation and soil organic matter release parameters to temporal greenhouse gas generation measured during a soil incubation. Overall, the Lambda-PFLOTRAN workflow facilitates upscaling by using molecular-scale characterization to inform biogeochemical processes occurring at larger scales.

58 GEOSCIENCES↗

DOE OSTI2020

Nanoparticle Tracking to Probe Transport in Porous Media

From the granular and fractured subsurface environment to highly engineered polymer membranes used in pharmaceutical purification, porous materials are ubiquitous in nature and industrial applications. In particular, porous media are used extensively in processes including water treatment, pharmaceutical sterilization, food/beverage processing and heterogeneous catalysis, where hindered mass transport is either essential to the process or a necessary, but undesirable limitation. Unfortunately, there are currently no universal models capable of predicting mass transport based on a description of the porous material because real porous materials are complex, and because many coupled dynamic mechanisms (e.g. adsorption, steric effects, hydrodynamic effects, electrostatic interactions, etc.) give rise to the observed macroscopic transport phenomena. While classical techniques, like nuclear magnetic resonance and dynamic light scattering, provide useful information about mass transport in porous media at the ensemble level, they provide limited insight into the microscopic mechanisms that give rise to complex phenomena such as anomalous diffusion, hindered pore-space accessibility, and unexpected retention under flow, among many others. To address this issue, we have developed refractive index matching imaging systems, combined with single-particle tracking methods, allowing the direct visualization of single particle motion within a variety of porous materials. Here, we summarize our recent efforts to advance the understanding of nanoparticle transport in porous media using single-particle tracking methods in both fundamental and applied scenarios. First, we describe the basic principles for two-dimensional and three-dimensional single-particle tracking in porous materials. Then, we describe concrete examples of nanoparticle transport in porous materials from two perspectives: (1) understanding fundamental elementary particle transport processes in porous media, including pore accessibility and cavity escape, which limit transport in porous media; (2) facilitating applications in industrial processes, e.g. by understanding the mechanisms of particle fouling and remobilization in filtration membranes. Finally, we provide an outlook of opportunities associated with investigating other types of mass transport in confined environments using single-particle tracking methods, including electrophoretic and self-propelled motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Monte Carlo Simulation and Reconstruction: Assessment of Myocardial Perfusion Imaging of Tracer Dynamics With Cardiac Motion Due to Deformation and Respiration Using Gamma Camera With Continuous Acquisition

Purpose: Myocardial perfusion imaging (MPI) with single photon emission computed tomography (SPECT) is routinely used for stress testing in nuclear medicine. Recently, our group extended its potential going from 3D visual qualitative image analysis to 4D spatiotemporal reconstruction of dynamically acquired data to capture the time variation of the radiotracer concentration and the estimated myocardial blood flow (MBF) and coronary flow reserve (CFR). However, the quality of reconstructed image is compromised due to cardiac deformation and respiration. The work presented here develops an algorithm that reconstructs the dynamic sequence of separate respiratory and cardiac phases and evaluates the algorithm with data simulated with a Monte Carlo simulation for the continuous image acquisition and processing with a slowly rotating SPECT camera. Methods: A clinically realistic Monte Carlo (MC) simulation is developed using the 4D Extended Cardiac Torso (XCAT) digital phantom with respiratory and cardiac motion to model continuous data acquisition of dynamic cardiac SPECT with slowly rotating gamma cameras by incorporating deformation and displacement of the myocardium due to cardiac and respiratory motion. We extended our previously developed 4D maximum-likelihood expectation-maximization (MLEM) reconstruction algorithm for a data set binned from a continuous list mode (LM) simulation with cardiac and respiratory information. Our spatiotemporal image reconstruction uses splines to explicitly model the temporal change of the tracer for each cardiac and respiratory gate that delineates the myocardial spatial position as the tracer washes in and out. Unlike in a fully list-mode data acquisition and reconstruction the accumulated photons are binned over a specific but very short time interval corresponding to each cardiac and respiratory gate. Reconstruction results are presented showing the dynamics of the tracer in the myocardium as it continuously deforms. These results are then compared with the conventional 4D spatiotemporal reconstruction method that models only the temporal changes of the tracer activity. Mean Stabilized Activity (MSA), signal to noise ratio (SNR) and Bias for the myocardium activities for three different target-to-background ratios (TBRs) are evaluated. Dynamic quantitative indices such as wash-in (K1) and wash-out (k2) rates at each gate were also estimated. Results: The MSA and SNR are higher with higher TBRs while biases were improved with higher TBRs to less than 10%. The correlation between exhalation-inhalation sequence with the ground truth during respiratory cycle was excellent. Our reconstruction method showed better resolved myocardial walls during diastole to systole as compared to the ungated 4D image. Estimated values of K1 and k2 were also consistent with the ground truth. Conclusion: The continuous image acquisition for dynamic scan using conventional two-head gamma cameras can provide valuable information for MPI. Our study demonstrated the viability of using a continuous image acquisition method on a widely used clinical two-head SPECT system. Our reconstruction method showed better resolved myocardial walls during diastole to systole as compared to the ungated 4D image. Precise implementation of reconstruction algorithms, better segmentation techniques by generating images of different tissue types and background activity would improve the feasibility of the method in real clinical environment.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

Community Solar Project Models: An Introduction to Basic Financial and Administrative Relationships [Slides]

This resource is a collection of visual aids and descriptions to help explain the basic financial and administrative relationships underpinning common community solar project models. The graphics in this resource depict the flow of electricity from generation to consumption and the financial exchanges between the community solar project owner, subscribers, and distribution utility. Community solar models vary based on ownership (e.g., third party, utility), customer type (e.g., multifamily, single-household), and solar array location (e.g., on-site, off-site).

14 SOLAR ENERGY↗

DOE OSTI2021

High-speed characterization of two-phase flow and bubble dynamics in titanium felt porous media for hydrogen production

Bubble dynamics and two-phase flow phenomena are closely related to the performance of proton exchange membrane electrolyzer cells (PEMECs). This paper reports an in-situ study of the oxygen bubble behavior and associated multiphase evolutions in the anode side of PEMECs with titanium (Ti) felt liquid gas diffusion layers (LGDLs) by a high-speed visualization system. The micro oxygen bubble dynamics was captured and analyzed at different locations and virous operating conditions. The results show that the bubble detachment frequency and detachment diameter greatly increase with the operating current density. Additionally, they are significantly impacted by the local pore structure and morphology of Ti felt LGDLs. In the flow channels, there exist only several discrete micro bubbles at a low current density (0.04 A/cm 2 ) and a large flow velocity (133 mm/s). At a current density (0.2 A/cm 2 ) and a flow velocity (67 mm/s), a number of gas slugs are formed in the follow channels, in addition to discrete micro bubbles. At a high current density (1 A/cm 2 ) and a flow velocity (67 mm/s), more bubbles appear in the channel, and the flow field is dominated by slug or annular flows. These investigations can help to better understand the two-phase flow and bubble detachment mechanism, and provide a foundation for electrochemical reaction, multiphase flow studies and optimize the design of gas diffusion layers and flow fields for PEMECs in the future.

08 HYDROGEN↗

DOE OSTI2023

Dynamics of multilayer Rayleigh–Taylor instability at moderately high Atwood numbers

This paper investigates the multilayer Rayleigh–Taylor instability (RTI) using statistically stationary experiments conducted in a gas tunnel. Employing diagnostics such as particle image velocimetry (PIV) and planar laser induced fluorescence (PLIF), we make simultaneous velocity–density measurements to study how dynamics and mixing are linked in this variable density flow. Experiments are conducted in a newly built, blow-down three-layer gas tunnel facility. Mixing between three gas streams is studied, where the top and bottom streams are comprised of air, and the middle stream is an air–helium mixture. Shear is minimized between these streams by matching their inlet velocities. The four experimental conditions investigated here consist of two different density ratios (Atwood numbers 0.3 and 0.6), each investigated at two instability development times (or equivalently, two streamwise locations), and all experiments are with the same middle stream thickness of 3 cm. The growth of the middle layer is measured using laser-based planar Mie scattering visualization. The mixing width is found to grow linearly with time at late times. Various quantitative measures of molecular mixing indicate a very high degree of molecular mixing at late times in the multilayer RTI flow. The vertical turbulent mass flux $a_y$ is calculated. In addition to mostly negative values of $a_y$ , typical of buoyancy-dominated flows due to negative correlation between velocity and density fluctuations, positive regions are also observed in profiles of $a_y$ due to entrainment and erosion at the lower edge of the mixing region. Global energy budgets are calculated for the multilayer RTI flow at late times and it is found that the majority of potential energy released has been dissipated due to viscous effects, and a large value of mixing efficiency ( $\sim$ 60 %) is observed.

Mechanics↗

DOE OSTI2024

Coupled Transport, Reactivity, and Mechanics in Fractured Shale Caprocks

Abstract Shales are low‐permeability caprocks that confine fluid, such as CO 2 , nuclear waste, and hydrogen, in storage formations. Stress‐induced fractures in shale caprocks provide pathways for fluid to leak and potentially contaminate fresh water aquifers. Fractured shales are also increasingly considered as resources for CO 2 sequestration, enhanced geothermal, and unconventional energy recovery. Injecting reactive fluids into shales introduces chemical disequilibrium, causing an onset of a series of dissolution, precipitation, and fines mobilization mechanisms. The reactions have rapid kinetics and significant impact on porosity and permeability; consequently, flow and storage properties of caprocks. While previous research has explored the separate effects of these reactions, this study aims to uncover their simultaneous occurrence and collective influence. This study unveils these highly coupled transport and reactivity mechanisms by tracking and visualizing the reaction‐induced alterations in the matrix, microcracks, and fractures of shales over time. We conducted brine injection experiments sequentially at pH 4 and 2 in a naturally fractured Wolfcamp shale sample while simultaneously imaging the dynamic processes using X‐ray computed tomography (CT). CT images are validated by finer resolution images obtained using micro‐CT and scanning electron microscopy. We also tracked the sample permeability and fluid chemistry using brine permeability and inductively coupled plasma mass spectrometry, respectively. Findings show that fluid primarily flowed through fractures, dissolving reactive minerals and mobilizing fines on fracture surfaces. Dissolution of fracture asperities under confining stress resulted in the closing of fractures. Clogging in narrow fracture pathways, caused by fines accumulation, diverted fluid flow into matrix pores.

58 GEOSCIENCES↗

DOE OSTI2020

Merope: Unsupervised Learning for Network Operations (Merope) v1

The ability to analyze network flow characteristics is critical to understand network patterns that can help us understand how our networks are behaving. Merope is a collection of many unsupervised learning approaches and visualizers to allow networks to be more visual and analytical.

Kiran, Mariam↗

DOE OSTI2021

NEMA-Phase Compliant Traffic Signal Controller Module in SUMO

The controller modules in SUMO use a stage-based control structure. A phase is defined as a stage of all allowed movements at a time instance. However, traffic signal controllers used in North America widely use National Electrical Manufacturers Association (NEMA) phase definition. A NEMA phase is defined by a certain flow movement at an intersection. At one time, more than one NEMA phase could happen together as long as they do not conflict with each other. We can visualize the NEMA phases and timings in Ring-and-Barrier structured NEMA diagrams. For one controller, only one phase from a ring can be activated at a time. Phases from different rings could be activated together as long as they are not from the different sides of a barrier. When a controller is operated in fixed-time control mode, we can model the NEMA phase timing as a corresponding stage-based control timing without any issues. When introducing actuation into the signal control, a Ring-and-Barrier structured traffic signal controller can be more flexible than stage-based controller by allowing different possible phase combinations. We made two efforts in modeling Ring-and-Barrier structured controllers in SUMO. One is to translate a NEMA phases timing into SUMO-readable phases and timings as an additional file for SUMO. This translation worked well for fixed-time control. To model actuated control and coordinated actuated control, we augmented the SUMO source code by adding a Ring-and-Barrier structured controller module. This module could implement traffic signal timing from controllers using NEMA phases. We also augmented TraCI to be able to set new NEMA phase timings during simulations. We examined the Ring-and-Barrier structured traffic signal controller module by both visually observing the simulation animations and the simulation records. The developed control module can model the generalized Ring-and-Barrier structured traffic signal timing that is used in North America. SEE: https://github.com/eclipse/sumo/blob/main/src/microsim/traffic_lights/NEMAController.cpp

Wang, Qichao↗

DOE OSTI2026

Three-Dimensional Grid Visualization for Planning Activities: A Dubai Case Study

National Laboratory of the Rockies (NLR), in collaboration with the Dubai Electricity and Water Authority (DEWA) and Infra-X, has undertaken the Energy Visualization Analysis Project. The aim of this project is to enhance analytical and 3D visualization capabilities for distribution network planning and renewable energy integration. As modern grid continues to evolve with large-scale solar PV deployment and emerging distributed energy resources (DERs), the ability to effectively analyze, visualize, and communicate complex grid behaviors has become increasingly critical. The project focuses on developing empirical use cases based on real distribution feeder data and engineering workflows, ensuring the outcomes are directly aligned with operational environment. Through time-series power flow simulations and nodal hosting capacity analysis, the study quantifies the impacts of high PV penetration on voltage and thermal limits within representative 11 kV feeders. These analyses identify specific nodes and conditions where DER integration challenges arise. Furthermore, a Battery Energy Storage System (BESS) optimization algorithm was applied to determine the optimal size and placement of storage systems that can mitigate network constraints and enhance hosting capacity. The comparative results between base-case and BESS-augmented scenarios clearly demonstrate improvements in network stability and load management efficiency. In parallel, the NLR team developed an immersive 3D visualization framework, enabling interactive exploration of grid simulations using commodity head-mounted display (HMD) systems. This framework transforms conventional 2D simulation data into spatially intuitive visual environments - allowing engineers to analyze feeder conditions, PV hosting potential, and BESS effects in real time. This report represents the first foundational phase in establishing a visualization-driven analytical ecosystem. It provides a methodological foundation for data integration, visualization architecture, and simulation-based decision support, paving the way for large-scale adoption of immersive visualization across DEWA's Smart Grid Initiative, R&D activities, and future network resilience studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Mapping of Heterogeneous Catalyst Degradation in Polymer Electrolyte Fuel Cells

Pt catalysts in polymer electrolyte fuel cells degrade heterogeneously as the catalyst particles are exposed to local variations throughout the catalyst layer during operation. State-of-the-art analytical techniques for studying degradation of Pt catalysts do not possess fine spatial resolution to elucidate such non-uniform degradation behavior at a large electrode level. A new methodology is developed to spatially resolve and quantify the heterogeneous Pt catalyst degradation over a large area (several cm ) of aged MEAs based on synchrotron X-ray microdiffraction. PEFC single cells are aged using voltage cycling as an accelerated stress test and the degradation heterogeneity at a micrometer length scale is visualized by mapping Pt catalyst particle size after voltage cycling. It is demonstrated in detail that the Pt catalyst particle size growth is non-uniform and follows the flow field geometry. The Pt particle size growth is greater in the area under the flow field land, while it is minimal in the area under the flow field channel. Additional non-uniformity is observed with the Pt particle size increasing more rapidly at the air outlet area than the Pt particle size at the inlet area.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Processed data from the Building Management System for the System Engineering Building.

The dataset spans November 2018 to May 2020 and includes time-series measurements corresponding to supply and return temperatures of air and water, air, hot water and cold water flow rates, energy and power consumption, set-points etc. as a single CSV file. In addition to the measurements, a metadata .json file, and a .ttl file to visualize the data as per BRICK schema are also included.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Induced microearthquakes predict permeability creation in the brittle crust

Predicting the evolution of permeability accurately during stimulation at the reservoir scale and at the resolution of individual fractures is essential to characterize the fluid transport and the reactive/heat-transfer characteristics of reservoirs where stress exerts significant control. Here, we develop a hybrid machine learning (ML) model to visualize in situ permeability evolution for an intermediate-scale (~10 m) hydraulic stimulation experiment. This model includes an ML model that was trained using the well history of flow rate and wellhead pressure and MEQ data from the first three stimulation episodes to predict average permeability from the statistical features of the MEQs alone for later episodes. Moreover, a physics-inspired model is integrated to estimate in situ fracture permeability spatially. This method relates fracture permeability to fracture dilation and scales dilation to the equivalent MEQ magnitude, according to laboratory observations. The seismic data are then applied to define incremental changes in permeability in both space and time. Our results confirm the excellent agreement between the ground truth and model-predicted permeability evolution. The resulting permeability map defines and quantifies flow paths in the reservoir with the averaged permeability comparing favorably with the ground truth of permeability.

induced seismicity↗

DOE OSTI2021

CELAVI (Circular Economy Lifecycle Assessment and VIsualization) [SWR-20-87]

A circular economy emphasizes the efficient use of all resources (e.g., materials, land, water). Despite anticipated overall benefits to society, the transition to a circular economy is likely to create regional differences in impacts. Current tools are unable to fully evaluate these potential externalities, which will be important for informing research prioritization and regional decision making. The Circular Economy Lifecycle Assessment and VIsualization (CELAVI) framework allows stakeholders to quantify and visualize potential regional and sectoral transfers of impacts that could result from transitioning to a circular economy, with particular focus on energy materials. The framework uses system dynamics to model material flows for multiple circular economy pathways and decisions are based on learning-by-doing and are implemented via cost and strategic value of different circular economy pathways. It uses network theory to track the spatial and sectoral flow of functional units across a graph and discrete event simulation to to step through time and evaluate lifecycle assessment data at each time step. The framework is designed to be flexible and scalable to accommodate multiple energy materials and multiple energy technologies. The primary goal of CELAVI is to help answer questions about how material flows and environmental and economic impacts of energy systems might change if the circularity of energy systems increases.

Eberle, Annika↗

DOE OSTI2022

CELAVI (Circular Economy Lifecycle Assessment and VIsualization) v.1.3.1 9/30/2022 [SWR-20-87]

Eberle, Annika↗

DOE OSTI2020

In Situ Chemical Monitoring and Imaging of Contents within Microfluidic Devices Having a Porous Membrane Wall Using Liquid Microjunction Surface Sampling Probe Mass Spectrometry

The ability to observe dynamic chemical processes (e.g., signaling, transport, etc.) in vivo or in situ using nondestructive chemical imaging opens a new door to understanding the complex dynamics of developing biological systems. With the advent of “biology-on-a-chip” devices has come the ability to monitor dynamic chemical processes in a controlled environment, using these engineered habitats to capture key features of natural systems while allowing visual observation of system development. Having the capability to spatially and temporally map the chemical signals within these devices may yield new insights into the forces that drive biosystem development. Here, a porous membrane sealed microfluidic device was designed to allow normal microfluidic operation while enabling continuous, location specific sampling and chemical characterization by liquid microjunction surface sampling probe mass spectrometry (LMJ-SSP MS). LMJ-SSP was used to extract fluids with nL-to-μL/min flow rates directly from selected areas of the microfluidic device without negatively impacting the device function. These extracts were subsequently characterized using MS. This technique was used to acquire MS images of the entirety of several multi-input microfluidic devices having different degrees of fluid mixing. LMJ-SSP MS imaging visualized the spatial distribution of chemical components within the microfluidic channels and could visualize chemical reactions occurring in the device. These microfluidic devices with a porous membrane wall are wholly compatible with the construction of biology-on-a-chip devices. This ultimately would enable correlation of biosystem physical structure with an evolving chemical environment

47 OTHER INSTRUMENTATION↗