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DOE OSTI2026

Integrated fluorescence light microscopy-guided cryo-focused ion beam-milling for in situ montage cryo-ET

Cryogenic-electron tomography (cryo-ET) permits the in situ visualization of biological macromolecules at the molecular level. Owing to the variable thickness of cells, tissues and organisms, frozen specimens may need to be thinned by cryo-focused ion beam (FIB) milling to produce thin (<500 nm) cryo-lamellae suitable for cryo-ET. Locating regions of interest remains a challenge because untargeted milling can lead to inadvertent ablation and removal of regions of interest. Correlative light and electron microscopy, combined with cryo-FIB milling, can guide the identification of labeled targets in the cellular milieu. Multiple transfers between cryo-imaging instruments, cumbersome correlation algorithms, limited accuracy and low throughput have hindered the routine adoption of cryo-FIB milling within a multimodal correlative workflow for in situ structural biology. Here, in this study, we present a workflow for 3D correlative cryo-fluorescence light microscopy-FIB-ET that streamlines fluorescence light microscopy-guided FIB milling, improving throughput while preserving both structural and contextual information. The complete integration of hardware and software described here minimizes sample contamination from cross-platform exchanges and greatly enhances the efficiency of 3D targeting in cryo-milling. We then describe procedures for implementing montage parallel array cryo-ET (MPACT), which can be easily adapted to any modern life-science transmission electron microscope. MPACT supports high-throughput cryo-ET acquisitions (10 tilt series in 1.5 h) for structure determination and comprehensive contextual understanding of macromolecules within their native surroundings. A complete session from sample preparation to MPACT data processing takes 5−7 d for an individual experienced in both cryo-EM and cryo-FIB milling.

Yang, Jie E. [Univ. of Wisconsin, Madison, WI (Uni↗

DOE OSTI2023

Experimental and numerical investigation of proppant embedment and conductivity reduction within a fracture in the Caney Shale, Southern Oklahoma, USA

The current worldwide energy supply is insufficient to meet the rising demand. As a result, the energy prices are expected to keep soaring despite the recent increases in a variety of renewable energy resources. Although not renewable, shale oil and gas — “unconventional” hydrocarbon resources are relatively clean forms of energy resources, which still hold a vast share of the energy market. For many oil and gas companies, meeting profitable production goals from shale reservoirs is sometimes challenging, due to the loss of fracture conductivity and premature declines in the production. In this paper we investigate the stress-dependent changes in the hydraulic conductivity of proppant-filled fractures and mechanical fracture–proppant interactions in Caney Shale, a calcareous, organic-rich mudrock, through laboratory experiments and numerical modeling. American Petroleum Institute (API) fracture conductivity tests were conducted using 2% KCl on five locations within the Caney Shale that consisted of selecting three brittle (reservoir) zones and two ductile zones. Confining pressures ranged from 1,000 psi to 12,000 psi at 210 °F. Conductivity, permeability as well as embedment were measured during the test. Also, an additional, laboratory in-situ visualization test was conducted to examine the detailed proppant-shale matrix interaction under elevated stress (3,920 psi effective stress) and temperature (252 °F), with a synthetic reservoir fluid. Our experimental results have confirmed that improved fracture conductivity is attributed to proppant size, and that the increase in porosity of the proppant pack, closure pressure changes and the reduction in fracture conductivity are a function of many factors such as fracture closure stress.

04 OIL SHALES AND TAR SANDS↗

DOE OSTI2024

Impact of supercritical carbon dioxide on the frictional strength of and the transport through thin cracks in shale

Understanding the mechanical and transport behavior of thin (i.e. small aperture) cracks slipping under supercritical carbon dioxide (sc-CO 2 ) conditions is essential to evaluate the integrity of sealing formations with buoyant sc-CO 2 below and the success of waterless fracturing. The two major items of interest in this work are frictional strength and permeability change of the crack. We used a triaxial cell that permits in situ visualization to conduct and monitor slippage along the faces of narrow cracks subjected to triaxial stresses. Such cracks are analogs to small geological faults. We tested carbonate-rich, 1-inch diameter Wolfcamp shale samples that are saw cut 30° to vertical to create a thin crack. Friction coefficients ranged from about 0.6 to 0.8 consistent with expectations for brittle rocks. The sc-CO 2 generally did not alter friction coefficient over the time scale of experiments. From a transport perspective, saturating cracks with sc-CO 2 substantially decreased permeability of the crack by 26%–52%, while slip resulted in a variety of permeability responses. Overall, the combined impact of sc-CO 2 saturation and slip reduced fault permeability for all tests. Our observations support the notion that the sealing capacity of some caprocks improves when saturated with sc-CO 2 and that some slip of small fractures is not necessarily detrimental to caprock integrity.

58 GEOSCIENCES↗

DOE OSTI2020

Near-Surface Imaging of the Multicomponent Gas Phase above a Silver Catalyst during Partial Oxidation of Methanol

Fundamental chemistry in heterogeneous catalysis is increasingly explored using operando techniques in order to address the pressure gap between ultrahigh vacuum studies and practical operating pressures. Because most operando experiments focus on the surface and surface-bound species, there is a knowledge gap of the near-surface gas phase and the fundamental information the properties of this region convey about catalytic mechanisms. In this work, we demonstrate in situ visualization and measurement of gas-phase species and temperature distributions in operando catalysis experiments using complementary near-surface optical and mass spectrometry techniques. The partial oxidation of methanol over a silver catalyst demonstrates the value of these diagnostic techniques at 600 Torr (800 mbar) pressure and temperatures from 150 to 410 °C. Planar laser-induced fluorescence provides two-dimensional images of the formaldehyde product distribution that show the development of the boundary layer above the catalyst under different flow conditions. Raman scattering imaging provides measurements of a wide range of major species, such as methanol, oxygen, nitrogen, formaldehyde, and water vapor. Near-surface molecular beam mass spectrometry enables simultaneous detection of all species using a gas sampling probe. Detection of gas-phase free radicals, such as CH 3 and CH 3 O, and of minor products, such as acetaldehyde, dimethyl ether, and methyl formate, provides insights into catalytic mechanisms of the partial oxidation of methanol. The combination of these techniques provides a detailed picture of the coupling between the gas phase and surface in heterogeneous catalysis and enables parametric studies under different operating conditions, which will enhance our ability to constrain microkinetic models of heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Observation and Control of Unidirectional Ballistic Dynamics of Nanoparticles at a Liquid–Gas Interface by 4D Electron Microscopy

Understanding and controlling the dynamics of active Brownian objects far from equilibrium are fundamentally important for emerging technologies such as artificial micro/nanomotors for drug deliveries and noninvasive microsurgery. However, direct observation and control of unidirectional propulsion of individual nanoscale objects are technically challenging due to the required spatiotemporal resolution. Here, we report in situ visualization and manipulation of unidirectional superfast ballistic dynamics of a single-photon-activated gold nanoparticle (NP) along the liquid–gas interface by four-dimensional electron microscopy (4D EM) at nanometer and nanosecond scales. We observed that, upon repetitive femtosecond laser excitation, the NP at the liquid–gas interface exhibits a continuously superfast unidirectional translation with a linear dependence of its root mean squared velocity (νrms) on either the laser fluence or repetition rate. Under a single femtosecond pulse excitation, the NP exhibits a superfast ballistic translation at the nanosecond time scale. Combined experiment and physical modeling reveals that the superfast unidirectional, ballistic translation is driven by unidirectional random impulsive forces arising from the nanobubbles (NBs) induced by enhanced laser heating as a result of plasmonic excitation, which is controllable by tuning the laser characteristics. Furthermore, this directional plasmonic NB-propulsion mechanism sheds light on the design of light-controllable artificially intelligent micro/nanomotor systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Liquid state properties and solidification features of the pseudo binary BaS-La 2 S 3

The high temperature thermodynamic properties of chalcogenides materials based on BaS remain elusive. Herein the pseudo binary BaS-La 2 S 3 is investigated above 1573 K. The liquid properties of BaS-La 2 S 3 are measured by means of high resolution in-situ visualization coupled with thermal arrest measurements in a thermal imaging furnace. This enables to report the first observation of such melts in a container-less setting. The melting points of BaS and La 2 S 3 are revisited at 2454 K and 2004 K respectively. La 2 S 3 demonstrates a high stability in its liquid state, in strike difference with the sublimation observed for BaS. BaS is however partially stabilized with the addition of few percents of La 2 S 3 . The remarkable chemical and thermal stability of La 2 S 3 -rich samples contrasts with the partial decomposition and high vapor pressure observed for BaS-rich samples. Observations and analysis of the solidified samples suggest three different solid solutions. Solid and liquid densities are investigated along the different compositions, supporting a first estimate of the volumetric thermal expansion coefficient for La 2 S 3 .

36 MATERIALS SCIENCE↗

DOE OSTI2020

Atomic force microscopy: Emerging illuminated and operando techniques for solar fuel research

Integrated photoelectrochemical devices rely on the synergy between components to efficiently generate sustainable fuels from sunlight. The micro- and/or nanoscale characteristics of the components and their interfaces often control critical processes of the device, such as charge-carrier generation, electron and ion transport, surface potentials, and electrocatalysis. Understanding the spatial properties and structure–property relationships of these components can provide insight into designing scalable and efficient solar fuel components and systems. These processes can be probed ex situ or in situ with nanometer-scale spatial resolution using emerging scanning-probe techniques based on atomic force microscopy (AFM). In this Perspective, we summarize recent developments of AFM-based techniques relevant to solar fuel research. We review recent progress in AFM for (1) steady-state and dynamic light-induced surface photovoltage measurements; (2) nanoelectrical conductive measurements to resolve charge-carrier heterogeneity and junction energetics; (3) operando investigations of morphological changes, as well as surface electrochemical potentials, currents, and photovoltages in liquids. Opportunities for research covered here include: (1) control of ambient conditions for performing AFM measurements; (2) in situ visualization of corrosion and morphological evolution of electrodes; (3) operando AFM techniques to allow nanoscale mapping of local catalytic activities and photo-induced currents and potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

FY2022 Q4: Demonstrate multi-turbine simulation with hybrid-structured/unstructured-moving-grid software stack running primarily on GPUs and propose improvements for successful KPP-2 [Poster]

Milestone accomplishments staged the ExaWind team for successful completion of KPP-2 challenge problem in FY23, which requires the simulation on Frontier of at least four MW-scale turbines in an atmospheric boundary layer with at least 20B gridpoints. The ExaWind project and software stack is many faceted, with team members working on multiple areas, including linear-system solvers (Trilinos, hypre, AMReX), overset meshes, turbulence modeling, and in situ visualization, all with an aim for high fidelity predictions and performance portability. This milestone marks significant improvements on many fronts and provides the team with a pathway to exascale wind farm simulations in FY23.

17 WIND ENERGY↗

DOE OSTI2025

Rheo–Electric Foundations and Engineering of Carbon Slurry Flow Electrodes

Flowable carbon slurry electrodes promise continuous, scalable electrochemical desalination and energy storage when their rheology (flow and stability) and electronic connectivity are jointly optimized. This report integrates six complementary thrusts that we executed under the Laboratory Directed Research and Development (LDRD) project: (i) a fast, ex situ, centrifuge-compatible method to quantify pellet (packed slurry) electronic conductivity, with a validated cell constant (“shape factor”) and quantitative structure–property insights for carbon mixtures; (ii) a controlled circulation study showing that peristaltic pumping can irreversibly alter particle size and morphology over laboratory-relevant durations; (iii) development of a miniature jet pump that preserves particle integrity while achieving entrainment ratios of 2–4 at practical flow rates; (iv) a comprehensive mapping of how a representative non-ionic surfactant (Tween 20) collapses the carbon gel network, separating network-percolation losses from intrinsic particle contact resistance; (v) in-situ visualization revealing how gravitational settling and flow-driven mixing compete to control charge transport, with dynamic bed layers preventing saturation while achieving 30-fold local concentration enhancement; and (vi) a simple, widely adoptable fabrication route to structured, gas-nitrided titanium nitride (TiN) titanium current collectors that dramatically lower interfacial losses and enable geometry-driven performance gains. Together, these results provide a coherent toolchain and design rules to accelerate formulation screening, de-risk device prototyping, and standardize characterization for carbon slurry electrodes in flow-electrode capacitive deionization (FCDI), electrochemical flow capacitor (EFC), and related systems.

25 ENERGY STORAGE↗

DOE OSTI2025

2025 Advances in NekRS: Supporting improved performance for nuclear applications

This report presents several 2025 advancements in NekRS, a high-fidelity spectral element CFD code developed at Argonne National Laboratory to support the NEAMS thermal-hydraulics program. The forthcoming v25 release consolidates several of these advances, adding new features for portability across heterogeneous GPU architectures, real-time in situ visualization, improved turbulence modeling, and conjugate heat transfer coupling. Over the past year, NekRS has demonstrated strong scalability and performance on DOE’s leading exascale platforms, including Aurora and Frontier, confirming its readiness for some of the largest and most complex simulations attempted to date. These achievements provide a powerful new platform for high-fidelity data generation, which in turn supports the development and validation of advanced closure models critical for reactor safety and design. Significant algorithmic innovations have also been introduced. A new global runtime h-refinement capability simplifies workflows by reducing mesh preparation burdens and enabling coarse-to-fine restarts. Building on this, a novel multigrid strategy was implemented to accelerate pressure and transport solves at scale, addressing long-standing bottlenecks in exascale CFD. Together, these developments improve both the efficiency and accessibility of high-fidelity simulations for reactor-relevant problems. Collectively, these enhancements represent a major step forward in simulation technology, positioning NekRS as a cornerstone of NEAMS efforts to enable accurate, efficient, and scalable high-fidelity analysis of advanced nuclear systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Rasterization with Data-Parallel Primitives

Parallel rasterization can suffer from race conditions during fragment generation, which is traditionally addressed by using specialized hardware accessible via vendor graphics APIs. Unfortunately, graphics APIs are increasingly problematic on high-performance computers, either because they are not provided or because of concerns about dependencies with in situ visualization. In response, we present a hardware-agnostic rasterization algorithm that handles race conditions using only data-parallel primitives (DPPs), enabling efficient rendering on HPC systems without graphics API dependencies and aligning with recent efforts to deliver visualization software with DPPs. Our evaluation consists of three phases: (1) evaluating portability across different CPU and GPU architectures, (2) evaluating competitiveness with a community standard, and (3) evaluating performance across varying workloads and available parallelism. The supporting experiments run on both AMD and NVIDIA GPUs, considering data sets as large as 460 million triangles and 160 million pixels. While performance generally falls short of graphics API baselines, it achieves interactive frame rates on most workloads. As a result, we conclude our approach is a viable solution for rasterization on high-performance computers since our approach is portably performant across different architectures without the need for specialized vendor support.

Buckley, Makani [University of Oregon] (ORCID:0009↗

NASA NTRS1996

Multi-Dimensional Measurements of Combustion Species in Flame Tube and Sector Gas Turbine Combustors

The higher temperature and pressure cycles of future aviation gas turbine combustors challenge designers to produce combustors that minimize their environmental impact while maintaining high operation efficiency. The development of low emissions combustors includes the reduction of unburned hydrocarbons, smoke, and particulates, as well as the reduction of oxides of nitrogen (NO(x)). In order to better understand and control the mechanisms that produce emissions, tools are needed to aid the development of combustor hardware. Current methods of measuring species within gas turbine combustors use extractive sampling of combustion gases to determine major species concentrations and to infer the bulk flame temperature. These methods cannot be used to measure unstable combustion products and have poor spatial and temporal resolution. The intrusive nature of gas sampling may also disturb the flow structure within a combustor. Planar laser-induced fluorescence (PLIF) is an optical technique for the measurement of combustion species. In addition to its non-intrusive nature, PLIF offers these advantages over gas sampling: high spatial resolution, high temporal resolution, the ability to measure unstable species, and the potential to measure combustion temperature. This thesis considers PLIF for in-situ visualization of combustion species as a tool for the design and evaluation of gas turbine combustor subcomponents. This work constitutes the first application of PLIF to the severe environment found in liquid-fueled, aviation gas turbine combustors. Technical and applied challenges are discussed. PLIF of OH was used to observe the flame structure within the post flame zone of a flame tube combustor, and within the flame zone of a sector combustor, for a variety of fuel injector configurations. OH was selected for measurement because it is a major combustion intermediate, playing a key role in the chemistry of combustion, and because its presence within the flame zone can serve as a qualitative marker of flame temperature. All images were taken in the environment of actual engines during flight, using actual jet fuel. The results of the PLIF study led directly to the modification of a fuel injector.

Hicks, Yolanda Royce↗

NASA NTRS2009

Virtual Diagnostic Interface: Aerospace Experimentation in the Synthetic Environment

The Virtual Diagnostics Interface (ViDI) methodology combines two-dimensional image processing and three-dimensional computer modeling to provide comprehensive in-situ visualizations commonly utilized for in-depth planning of wind tunnel and flight testing, real time data visualization of experimental data, and unique merging of experimental and computational data sets in both real-time and post-test analysis. The preparation of such visualizations encompasses the realm of interactive three-dimensional environments, traditional and state of the art image processing techniques, database management and development of toolsets with user friendly graphical user interfaces. ViDI has been under development at the NASA Langley Research Center for over 15 years, and has a long track record of providing unique and insightful solutions to a wide variety of experimental testing techniques and validation of computational simulations. This report will address the various aspects of ViDI and how it has been applied to test programs as varied as NASCAR race car testing in NASA wind tunnels to real-time operations concerning Space Shuttle aerodynamic flight testing. In addition, future trends and applications will be outlined in the paper.

Schwartz, Richard J.↗

NASA NTRS2010

Virtual Diagnostic Interface: Aerospace Experimentation in the Synthetic Environment

Schwartz, Richard J.↗

DOE OSTI2022

MFIX-Exa: Performance prediction of multiphase energy conversion devices

MFIX-Exa targets the high-fidelity CFD-DEM model in which particles are unresolved by the fluid grid (typically using a fluid mesh approximately twice the particle diameter) but discrete particle dynamics including collisions are resolved with a simple linear-spring dashpot model. The fluid field is solved with a modern low Mach number formation of a cell-centered, nodal-pressure approximate projection method using a Godunov scheme . Physics capabilities include: complex geometries via embedded boundaries (EBs), open and closed system ideal gas equations of state, species transport and heterogeneous chemi- cal reactions. MFIX-Exa is built on the AMReX software framework, the ECP Block-Structured Adaptive Mesh Refinement (AMR) Co-Design Center, which allows the code to be portable and performant.Further integration into the ECP ecosystem includes HYPRE linear solvers and Ascent for in situ visualization. Current project efforts focus on scaling up realistic simulations to the KPP of the challenge problem: NETs 50kW chemical looping reactor, shakedown and scaling on JSLE and OLCF TDS systems and reaching for any remaining performance improvements.

Musser, Jordan↗

DOE OSTI2021

Stable, high-performance, dendrite-free, seawater-based aqueous batteries

Metal anode instability, including dendrite growth, metal corrosion, and hetero-ions interference, occurring at the electrolyte/electrode interface of aqueous batteries, are among the most critical issues hindering their widespread use in energy storage. Herein, a universal strategy is proposed to overcome the anode instability issues by rationally designing alloyed materials, using Zn-M alloys as model systems (M = Mn and other transition metals). An in-situ optical visualization coupled with finite element analysis is utilized to mimic actual electrochemical environments analogous to the actual aqueous batteries and analyze the complex electrochemical behaviors. The Zn-Mn alloy anodes achieved stability over thousands of cycles even under harsh electrochemical conditions, including testing in seawater-based aqueous electrolytes and using a high current density of 80 mA cm –2 . The proposed design strategy and the in-situ visualization protocol for the observation of dendrite growth set up a new milestone in developing durable electrodes for aqueous batteries and beyond.

25 ENERGY STORAGE↗

DOE OSTI2022

Advances and Challenges in Fluorescence in situ Hybridization for Visualizing Fungal Endobacteria

We report that Several bacteria have long been known to interact intimately with fungi, but molecular approaches have only recently uncovered how cosmopolitan these interactions are in nature. Currently, bacterial–fungal interactions (BFI) are inferred based on patterns of co-occurrence in amplicon sequencing investigations. However, determining the nature of these interactions, whether the bacteria are internally or externally associated, remains a grand challenge in BFI research. Fluorescence in situhybridization (FISH) is a robust method that targets unique sequences of interest which can be employed for visualizing intra-hyphal targets, such as mitochondrial organelles or, as in this study, bacteria. We evaluate the challenges and employable strategies to resolve intra-hyphal BFI to address pertinent criteria in BFI research, such as culturing media, spatial distribution of bacteria, and abundance of bacterial 16S rRNA copies for fluorescent labeling. While these experimental factors influence labeling and detection of endobacteria, we demonstrate how to overcome these challenges thorough permeabilization, appropriate media choice, and targeted amplification using hybridization chain reaction FISH. Such microscopy imaging approaches can now be utilized by the broader research community to complement sequence-based investigations and provide more conclusive evidence on the nature of specific bacterial–fungal relationships.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Leveraging Production Visualization Tools In Situ.

Abstract not provided.

Moreland, Kenneth D.↗