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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records

Drive Cycles, Battery Pack Scaling, and Usage Considerations for Long-Haul and Regional-Haul Electric Trucks

Electrifying Class-8 heavy-duty trucks presents a promising opportunity to enhance energy efficiency and reduce freight transport costs. Battery electric trucks (BETs), once considered niche, are gaining traction due to advancements in battery technology and cost reductions. However, accurately predicting battery lifespan under realistic usage conditions remains a key challenge. Understanding battery failure mechanisms and their links to design, operation, and management is essential for developers and fleet operators. This study introduces a method to develop simplified, lab-testable dynamic stress test (DST) cycles for regional and long-haul Class-8 BETs, derived from real-world diesel truck usage. These DSTs enable benchmarking of battery technologies, identification of aging stressors, and optimization of battery design, life, and cost. The approach supports evaluation of key metrics such as levelized cost of driving and total cost of ownership, aiding fair comparisons and adoption decisions. We also propose feasible battery pack sizes that meet current driving demands with strategic charging, and a method to scale pack-level DSTs to cell-level cycles for lab-based testing. These tools facilitate tradeoff analysis across battery chemistries, pack sizing, and charging strategies, while offering means to get insights into battery aging under realistic conditions-ultimately supporting informed BET deployment decisions.

25 ENERGY STORAGE↗

Role of peracetic acid on the disruption of lignin packing structure and its consequence on lignin depolymerisation

Peracetic acid (PAA) is an effective oxidant capable of solubilising lignin and efficiently depolymerising it to selective phenolic compounds; however, the specific role by which PAA initiates the depolymerisation is still elusive. Herein, interaction between PAA and the lignin macromolecule and the consequent structural changes of the latter were studied by characterising the lignin packing structure and its associated changes during the oxidation process. While the lignin packing structure and its changes associated with the PAA-mediated oxidation were probed by X-ray diffraction, the impact of the PAA on different chemical functionalities present in the lignin structure was established by 13 C and 1 H– 13 C heteronuclear single-quantum coherence nuclear magnetic resonance (NMR) spectroscopy. Further, combining the NMR spectroscopy results, and the product distribution, we conclude that the predominant reaction pathway for the oxidative depolymerisation of lignin with PAA is the Baeyer–Villiger oxidation of the ketone formed by the oxidation of the benzylic hydroxyl group adjacent to the β-O-4 linkage. The experimental evidence provided herein corroborated that PAA instigates oxygen insertion to the lignin macromolecule resulting in disruption of its packing structures and facilitates depolymerisation. We also investigated various metal oxide and mixed metal oxide catalysts to identify effective catalysts that further enhance the efficiency of PAA-mediated depolymerisation of lignin and produce selective monomeric phenolic compounds. Techno-economic analysis was also conducted to identify the key parameters associated with this oxidative process that need to be considered for possible commercial application.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Two-Phase Flow in Packed Beds, Filters and Orifices: Summary of Findings of the Packed Bed Reactor Experiment Onboard of the International Space Station

Understanding the hydrodynamics of adiabatic two-phase flows in packed bed reactors enables the optimization of chemical reaction rates and products that crucial in pharmaceuticals and energy production industries. Additionally, this understanding aids in designing more efficient and compact reactors and reducing space and resource requirements. Insights gained from studying and understanding such flows in microgravity contribute to advancements of space technologies and the enhancement of our capabilities for undertaking future long duration safe, and sustainable space exploration missions. The objective of the Packed Bed Reactor Experiment series (PBRE and PBRE-2) was to develop a fundamental understanding of the hydrodynamics of adiabatic two-phase flows through porous media in microgravity. This work provides a description of the PBRE fluid system and presents the highlights of the PBRE and PBRE-2 previously flown with different packings and operated onboard of the International Space Station Microgravity Science Glovebox (ISS-MSG). These highlights include flow patterns and two-phase pressure drop, and the impact of capillary effects on pressure drop at various gas and liquid flow rates. This work also presents preliminary results from the Packed Bed Reactor Experiment-Water Recovery Series (PBRE-WRS) recently flown with filters and orifices, which was also operated on the ISS-MSG. The objective of the experiment is to validate hydrodynamic models at a range of gas and liquid flow rates pertinent to the operation of these test articles. The microgravity environment allows for measurement and observation of aspects of fluid dynamics that are unique when compared to observations made in full or partial gravity environments.

ISS↗

Hydrodynamics of countercurrent flows in a structured packed column: effects of initial wetting and dynamic contact angle

The structured packed column has gained considerable attention as a prospective technology to mitigate carbon dioxide emissions from thermal power plants. The computational flow investigation of such systems is a multiscale problem, and local hydrodynamics plays a key role in overall column efficiency. Accordingly, multiphase flow studies in the representative elementary unit (REU) of a packed column can offer insights into the local flow behavior such as flow pattern, interfacial area, etc. The interfacial area plays a key role in the overall interphase mass transfer and thereby in separation efficiency. The predicted effective area matches well with corresponding ones in experiments for Mellapak 250.Y packings. The contact angle (i.e., solid substrate behavior) is one of the critical factors that dictates wettings, and thereby the interfacial area. The dynamic contact angle (DCA) was considered in order to explore the effects of contact angle hysteresis on the interfacial area. DCA has more pronounced impact on the interfacial area for a solvent possessing a higher value of surface tension and equilibrium contact angle. The interfacial area shows temporal undulation and does not achieve a pseudo steady state due to the capillary force. In contrary, the interfacial area gets a net value for a solvent having low surface tension value. Further, specification of the static contact angle at the solid substrate shows the least value of the interfacial area. We also extensively studied the effect of the initial sheet condition (dry vs wet) on the interfacial area. The initially wetted sheets show slightly higher value of the interfacial area as compared to the initially dry sheets at a fixed flow rate for a solvent having high surface tension value. Wetting hysteresis decreases with increasing liquid loads. On the other hand, wetting hysteresis does not occur for a solvent having value of low surface tension and equilibrium contact angle.

structured packings, dynamic contact angle, interf↗

Interactions between atmospheric pressure plasmas and metallic catalyst particles in packed bed reactors

Atmospheric-pressure plasmas sustained in packed bed reactors (PBRs) are being investigated for chemical conversion of gases and pollution control. Metallic catalysts added to the surfaces of the dielectric beads of PBRs can increase the energy efficiency and selectivity of chemical processes by reducing operating temperature and providing additional reaction pathways. In this paper, results from a computational investigation of plasma surface interactions between micron-scale metallic catalysts and humid-air plasmas in PBRs are discussed. Here we found that high plasma density regions form in the proximity of the metallic catalysts. These higher-density plasma regions were confirmed experimentally using ICCD imaging. The intense plasmas result from geometrical electric field enhancement and redistribution of charges within the conductive particles, leading to further enhancement. The high electric field at the triple points of the catalysts can produce electric field emission of electrons, which provides a pre-ionization source or additional source of electrons. These regions of high electric field and sources of electrons guide discharges towards the catalysts and increases fluxes of excited species, ions, electrons and photons to their surfaces. These fluxes are focused primarily at the triple points between the metal, dielectric and gas. As a result, the catalyst is locally heated, which could lead to further increased rates of thermocatalytic reactions on the surface. Surface roughness of the metal inclusions can lead to additional electric field enhancement, which changes the character of the discharges in the vicinity of the catalysts while reducing breakdown voltage.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Cryo-EM structure of an extracellular Geobacter OmcE cytochrome filament reveals tetrahaem packing

Electrically conductive appendages from the anaerobic bacterium Geobacter sulfurreducens were first observed two decades ago, with genetic and biochemical data suggesting that conductive fibres were type IV pili. Recently, an extracellular conductive filament of G. sulfurreducens was found to contain polymerized c-type cytochrome OmcS subunits, not pilin subunits. Here we report that G. sulfurreducens also produces a second, thinner appendage comprised of cytochrome OmcE subunits and solve its structure using cryo-electron microscopy at ~4.3 A resolution. Although OmcE and OmcS subunits have no overall sequence or structural similarities, upon polymerization both form filaments that share a conserved haem packing arrangement in which haems are coordinated by histidines in adjacent subunits. Unlike OmcS filaments, OmcE filaments are highly glycosylated. In extracellular fractions from G. sulfurreducens, we detected type IV pili comprising PilA-N and -C chains, along with abundant B-DNA. OmcE is the second cytochrome filament to be characterized using structural and biophysical methods. Here, we propose that there is a broad class of conductive bacterial appendages with conserved haem packing (rather than sequence homology) that enable long-distance electron transport to chemicals or other microbial cells.

59 BASIC BIOLOGICAL SCIENCES↗

SAR imagery of the Grand Banks (Newfoundland) pack ice pack and its relationship to surface features

Synthetic Aperture Radar (SAR) data and aerial photographs were obtained over pack ice off the East Coast of Canada in March 1987 as part of the Labrador Ice Margin Experiment (LIMEX) pilot project. Examination of this data shows that although the pack ice off the Canadian East Coast appears essentially homogeneous to visible light imagery, two clearly defined zones of ice are apparent on C-band SAR imagery. To identify factors that create the zones seen on the radar image, aerial photographs were compared to the SAR imagery. Floe size data from the aerial photographs was compared to digital number values taken from SAR imagery of the same ice. The SAR data of the inner zone acquired three days apart over the melt period was also examined. The studies indicate that the radar response is governed by floe size and meltwater distribution.

Argus, S. D.↗

Three-dimensional atomic packing in amorphous solids with liquid-like structure

Liquids and solids are two fundamental states of matter. However, our understanding of their three-dimensional atomic structure is mostly based on physical models. Here we use atomic electron tomography to experimentally determine the three-dimensional atomic positions of monatomic amorphous solids, namely a Ta thin film and two Pd nanoparticles. We observe that pentagonal bipyramids are the most abundant atomic motifs in these amorphous materials. Instead of forming icosahedra, the majority of pentagonal bipyramids arrange into pentagonal bipyramid networks with medium-range order. Molecular dynamics simulations further reveal that pentagonal bipyramid networks are prevalent in monatomic metallic liquids, which rapidly grow in size and form more icosahedra during the quench from the liquid to the glass state. Furthermore, these results expand our understanding of the atomic structures of amorphous solids and will encourage future studies on amorphous–crystalline phase and glass transitions in non-crystalline materials with three-dimensional atomic resolution.

36 MATERIALS SCIENCE↗

An experimentally validated electro-thermal EV battery pack model incorporating cycle-life aging and cell-to-cell variations

Lithium-ion batteries are used in a wide variety of applications. To meet the power and energy demands of these applications battery packs are composed of hundreds to thousands of cells. The electrical and thermal interactions between cells introduce additional complexity in the pack dynamics. To capture these effects, a battery pack model composed of 192 cells based on a first-generation (2012) Nissan Leaf battery pack is developed in MATLAB/Simulink/Simscape. Here, with this model, we simulate the electrical dynamics (using a first-order equivalent-circuit model), the thermal dynamics (using a first-order lumped-parameter thermal model), and the aging dynamics (using a semi-empirical severity factor-based model) of every cell in the pack and we also create a pack thermal model that explicitly captures the heat exchange between the modules, and the cells contained within, during operation. The models are calibrated and validated, both at the cell and pack level, with experimental data. Two different case studies of this pack model are investigated. In the first case study, an initial, normally-distributed, cell-to-cell capacity variation is introduced and its effect on the pack voltage and module temperatures is studied. In the second case study, we deliberately insert cells with lower than nominal capacity into the pack and we investigate how this type of initial cell-to-cell capacity variation affects the pack’s ability to deliver energy over time. Finally, we also study how parallel-connected cells can reduce the effects of cell-to-cell variations at the expense of increased aging of the pack overall.

25 ENERGY STORAGE↗

Thermal Modeling and Simulation of the Packed-bed Thermal Energy Storage Combined with INL Thermal Energy Distribution System

Dynamic Energy Transport and Integration Lab (DETAIL) at Idaho National Laboratory is to support experimental demonstration and validation research on Nuclear-Renewable Hybrid Energy System [1]. The Thermal Energy Distribution System (TEDS) is a thermal-hydraulic flow loop in DETAIL with its own dedicated control system to support the integration of co-located multiple experimental systems, where a packed-bed thermal energy storage (TES) is installed as a thermal buffer and storage unit. Among various TES options, the packed-bed TES is adopted in TEDS because it offers a low-cost single-tank thermal storage option compared to the traditional two-tank TES. However, since the TES tank is filled with granular fillers having different thermophysical properties from those of TES tank wall, there is a potential thermo-mechanical issue to be carefully addressed like thermal ratcheting which may pose a significant design concern for the packed-bed TES tank. Thermal ratcheting is a thermomechanical process caused by the repeated rearrangement of granular filler inside a TES tank during continuous thermal cycling operation of the packed-bed TES system. If the thermally induced stress exceeds the yield strength of a TES tank wall, catastrophic consequences may happen like rupture of the TES tank. Thus, it is important to understand the phenomenon to ensure the robust operation of the packed-bed TES tank. Given that thermal ratcheting is caused by complex interaction of thermal transport in the porous bed and solid mechanics, the accurate prediction of transient thermal behavior of the packed-bed TES tank, which is the focus of this paper, is critical to the reliable thermal ratcheting analysis. This paper discusses the numerical modeling, simulation, and validation studies that are ongoing at INL to investigate the transient thermal behavior of the packed-bed TES. Of particular concern is the transient thermal process occurring in the packed-bed TES unit that is operated in conjunction with the INL TEDS. The main goal of this research is three-fold: (i) provide preliminary insights into the transient thermal behavior of the TEDS TES tank, (ii) support the thermal measurement and validation plan for TEDS experiment, and (iii) provide transient thermal boundary conditions to support the reliable thermal ratcheting analysis of the TEDS TES tank. For the transient thermal modeling and analysis, a CFD model was developed, and the validity of the modeling approach was examined via comparing the numerical simulation results with the experimental data obtained from various design characteristics of packed-bed TES tanks. Then, the present modeling method was applied for the transient thermal analysis of the TEDS TES tank, and the results are discussed along with the potential improvement of data acquisition strategy for the future TEDS experiments for more precise validation study.

25 ENERGY STORAGE↗

High volume packing fraction TRISO-based fuel in light water reactors

We report that for a decade, fully ceramic microencapsulated (FCM) fuel, containing tri-structural isotropic (TRISO) fuel particles in a silicon carbide (SiC) matrix, has been investigated as an accident-tolerant fuel for light water reactors (LWRs). Other examples exist of TRISO-based concepts for LWR fuels with different matrix materials. Previous studies assumed TRISO particle volume packing of approximately 0.44 in SiC (or another) matrix, the highest realistic packing fractions possible with conventional manufacturing. Recent advances in advanced manufacturing have yielded the development and demonstration of a fuel form that consists of conventionally manufactured TRISO particles in a 3D-printed SiC matrix with significantly higher possible TRISO packing fractions (0.5–0.7). This increased uranium loading enhances the viability of using TRISO-based particle fuel forms in LWRs. The viability of high-packing-fraction TRISO-based particle fuel forms in LWRs is assessed from the perspective of fuel cycle length, achievable fuel burnup, reactivity coefficients, and fuel cycle performance. Higher-packing-fraction TRISO-based fuel enables either longer cycle lengths (by ~25% at a packing fraction of 0.55 relative to 0.44) at a constant enrichment or decreased enrichments (by ~25% at a packing fraction of 0.55 relative to 0.44) at a constant cycle length. Studies of different fuel kernel types (uranium nitride, uranium oxycarbide, and uranium carbide) yield similar results, although the cycle length of uranium oxycarbide is shorter than for uranium nitride or uranium carbide (due to the lower density of uranium oxide). This work also characterized the production of 14 C resulting from neutron absorption in 14 N during operation for uranium mononitride fuel kernels; the ratio of 14 C/N was 1–2 at. % at discharge. For the fuel cycle evaluation, the activity of spent nuclear fuel and high-level waste at 100 and 100,000 years was lower for high-packing-fraction fuels than for conventional LWR fuel. Environmental impact metrics were similar overall, but higher on the front end of the fuel cycle and lower on the back end of the fuel cycle. Reactivity coefficients of higher-packing-fraction TRISO-based fuel were reasonable compared with those of conventional fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Automated Identification of Molecular Crystals’ Packing Motifs

Packing motifs—patterns in how molecules orient relative to one another in a crystal structure—are an important concept in many subdisciplines of materials science because of correlations observed between specific packing motifs and properties of interest. That said, packing motif data sets have remained small and noisy due to intensive manual labeling processes and insufficient labeling schemes. The most prominent labeling algorithms calculate relative interplanar angles of nearest neighbor molecules to determine the packing motif of a molecular crystal, but this simple approach can fail when neighbors are naively sampled isotropically around the crystal structure. To remedy this issue, here we propose an optimization algorithm, which rotates the molecular crystal structure to find representative molecules that inform the packing motif. We package this algorithm into an automated framework—Autopack—which both optimally rotates the crystal structure and labels the packing motif based on the appropriate neighboring molecules. In this work, we detail the Autopack framework and its performance, which shows improvements compared to previous state-of-the-art labeling methods, providing the first quantitative point of comparison for packing motif labeling algorithms. Furthermore, using Autopack (available at https://ipo.llnl.gov/technologies/software/autopack), we perform the first large-scale study of potential relationships between chemicals’ compositions and packing motifs, which shows that these relationships are more complex than previously hypothesized from studies that used only tens of polycyclic aromatic hydrocarbon molecules. Autopack’s capabilities help pose next steps for crystal engineering research focusing not only on a molecule’s adoption of a specific packing motif but also on new structure–property relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enabling Microliquid Chromatography by Microbead Packing of Microchannels

The microbead packing is the critical element required in the success of on-chip microfabrication of critical microfluidic components for in-situ analysis and detection of chiral amino acids. In order for microliquid chromatography to occur, there must be a stationary phase medium within the microchannel that interacts with the analytes present within flowing fluid. The stationary phase media are the microbeads packed by the process discussed in this work. The purpose of the microliquid chromatography is to provide a lightweight, low-volume, and low-power element to separate amino acids and their chiral partners efficiently to understand better the origin of life. In order to densely pack microbeads into the microchannels, a liquid slurry of microbeads was created. Microbeads were extracted from a commercially available high-performance liquid chromatography column. The silica beads extracted were 5 microns in diameter, and had surface coating of phenyl-hexyl. These microbeads were mixed with a 200- proof ethanol solution to create a microbead slurry with the right viscosity for packing. A microfilter is placed at the outlet via of the microchannel and the slurry is injected, then withdrawn across a filter using modified syringes. After each injection, the channel is flushed with ethanol to enhance packing. This cycle is repeated numerous times to allow for a tightly packed channel of microbeads. Typical microbead packing occurs in the macroscale into tubes or channels by using highly pressurized systems. Moreover, these channels are typically long and straight without any turns or curves. On the other hand, this method of microbead packing is completed within a microchannel 75 micrometers in diameter. Moreover, the microbead packing is completed into a serpentine type microchannel, such that it maximizes microchannel length within a microchip. Doing so enhances the interactions of the analytes with the microbeads to separate efficiently amino acids and amino acid enantiomers.

Balvin, Manuel↗

Enabling Microliquid Chromatography by Microbead Packing of Microchannels

The microbead packing is the critical element required in the success of on-chip microfabrication of critical microfluidic components for in-situ analysis and detection of chiral amino acids. In order for microliquid chromatography to occur, there must be a stationary phase medium within the microchannel that interacts with the analytes present within flowing fluid. The stationary phase media are the microbeads packed by the process discussed in this work. The purpose of the microliquid chromatography is to provide a lightweight, low-volume, and low-power element to separate amino acids and their chiral partners efficiently to understand better the origin of life. In order to densely pack microbeads into the microchannels, a liquid slurry of microbeads was created. Microbeads were extracted from a commercially available high-performance liquid chromatography column. The silica beads extracted were 5 microns in diameter, and had surface coating of phenyl-hexyl. These microbeads were mixed with a 200- proof ethanol solution to create a microbead slurry with the right viscosity for packing. A microfilter is placed at the outlet via of the microchannel and the slurry is injected, then withdrawn across a filter using modified syringes. After each injection, the channel is flushed with ethanol to enhance packing. This cycle is repeated numerous times to allow for a tightly packed channel of microbeads. Typical microbead packing occurs in the macroscale into tubes or channels by using highly pressurized systems. Moreover, these channels are typically long and straight without any turns or curves. On the other hand, this method of microbead packing is completed within a microchannel 75 micrometers in diameter. Moreover, the microbead packing is completed into a serpentine type microchannel, such that it maximizes microchannel length within a microchip. Doing so enhances the interactions of the analytes with the microbeads to separate efficiently amino acids and amino acid enantiomers.

Balvin, Manuel↗