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620 records · Page 22

Polaron catastrophe within quantum acoustics

The quantum acoustic framework has recently emerged as a nonperturbative, coherent approach to electron–lattice interactions, uncovering rich physics often obscured by perturbative methods with incoherent scattering events. Here, we model the strongly coupled dynamics of electrons and acoustic lattice vibrations within this framework, representing lattice vibrations as coherent states and electrons as quantum wave packets, in a manner distinctively different from tight-binding or discrete hopping-based approaches. We derive and numerically implement electron backaction on the lattice, providing both visual and quantitative insights into electron wave packet evolution and the formation of acoustic polarons. We investigate polaron binding energies across varying material parameters and compute key observables—including mean square displacement, kinetic energy, potential energy, and vibrational energy—over time. Our findings reveal the conditions that favor polaron formation, which is enhanced by low temperatures, high deformation potential constants, slow sound velocities, and high effective masses. Additionally, we explore the impact of external electric and magnetic fields, showing that while polaron formation remains robust under moderate fields, it is weakly suppressed at higher field strengths. These results deepen our understanding of polaron dynamics and pave the way for future studies into nontrivial transport behavior in quantum materials.

Science & Technology - Other Topics

Nitrile/Buna N Material Failure Assessment for an O-Ring used on the Gaseous Hydrogen Flow Control Valve (FCV) of the Space Shuttle Main Engine

After the rollout of Space Shuttle Discovery in April 2005 in preparation for return-to-flight, there was a failure of the Orbiter (OV-103) helium signature leak test in the gaseous hydrogen (GH2) system. Leakage was attributed to the Flow Control Valve (FCV) in Main Engine 3. The FCV determined to be the source of the leak for OV-103 is designated as LV-58. The nitrile/Buna N rubber O-ring seal was removed from LV-58, and failure analysis indicated radial cracks providing leak paths in one quadrant. Cracks were eventually found in 6 of 9 FCV O-rings among the three Shuttle Orbiters, though none were as severe as those for LV-58, OV-103. Testing by EM10 at MSFC on all 9 FCV O- rings included: laser dimensional, Shore A hardness and properties from a dynamic mechanical analyzer (DMA) and an Instron tensile machine. The following test data was obtained on the cracked quadrant of the LV-58, OV-103 O-ring: (1) the estimated compression set was only 9.5%, compared to none for the rest of the O-ring; (2) Shore A hardness for the O.D. was higher by almost 4 durometer points than for the rest of the O-ring; and (3) DMA data showed that the storage/elastic modulus E was almost 25% lower than for the rest of the O-ring. Of the 8 FCV O-rings tested on an Instron, 4 yielded tensile strengths that were below the MIL spec requirement of 1350 psi-a likely influence of rubber cracking. Comparisons were made between values of modulus determined by DNA (elastic) and Instron (Young s). Each nitrile/Buna N O-ring used in the FCV conforms to the MIL-P-25732C specification. A number of such O-rings taken from shelf storage at MSFC and Kennedy Space Center (KSC) were used to generate a reference curve of DMA glass transition temperature (Tg) vs. shelf storage time ranging from 8 to 26 years. A similar reference curve of TGA onset temperature (of rubber weight loss) vs. shelf storage time was also generated. The DMA and TGA data for the used FCV O-rings were compared to the reference curves. Correlations were also made between the DMA modulus (at 22 C) and Shore A hardness for all 9 of the FCV O-rings used among the three Shuttle Orbiters. The radial cracking in the FCV O-rings was determined to be due to ozone attack, as nitrile/Buna N rubber is susceptible to such attack. Nitrile/Buna N material under MIL-P25732C should be used in a hydraulic fluid environment to help protect it from cracking. However, the FCV O-rings were used in an air only environment. The FCV design has as much as a 9-mil gap that allows the O.D. of the O-ring to be directly exposed to ozone, pressurized air and some elevated temperatures, accelerating the weathering process that leads to O-ring cracking. Space Shuttle flights will likely not continue past 2010. Therefore, Shuttle management decided to continue using the nitrile/Buna N material for the FCVs, but have each O-ring replaced after 3 years to minimize any chances for crack initiation.

Doug Wingard

CFD-Assisted Nodal Modeling of Sloshing in a Cryogenic Propellant Tank

During autogenous pressurization, tank sloshing causes a significant increase in pressurant consumption to maintain constant ullage pressure during draining of the tank. This increase in pressurant consumption is caused by a significant increase in condensation at the liquid-vapor interface. Sloshing strongly affects the liquid side heat transfer coefficient and thereby the condensation rate. Traditionally, sloshing is modeled by CFD code using the VOF (Volume of Fluid) method to track the liquid vapor interface during sloshing. CFD calculations require a very fine grid to accurately compute the heat and mass transfer at the interface. Therefore, computations are time consuming and prohibit performing many parametric studies often needed during the design of a new system. This paper describes an alternative approach by developing a CFD-assisted nodal model to predict system parameters more economically with reasonable accuracy. In this approach, a multi-node model of tank pressurization was developed using GFSSP. A multi-node model was needed to account for stratification. The model computes heat and mass transfer at the interface to calculate the condensation rate. The liquid side heat transfer is computed using the parameters of sloshing dynamics such as frequency, wave amplitude, and interface area. The parameters of sloshing dynamics are computed by the CFD code LOCI-Stream. The model predictions were compared with test data for several cases.

Cryogenic Tank Sloshing

Hamiltonian switching control of noisy bipartite qubit systems

Abstract We develop a Hamiltonian switching ansatz for bipartite control that is inspired by the quantum approximate optimization algorithm, to mitigate environmental noise on qubits. We demonstrate the control for a central spin coupled to bath spins via isotropic Heisenberg interactions, and then make physical applications to the protection of quantum gates performed on superconducting transmon qubits coupling to environmental two-level-systems (TLSs) through dipole-dipole interactions, as well as on such qubits coupled to both TLSs and a Lindblad bath. The control field is classical and acts only on the system qubits. We use reinforcement learning with policy gradient to optimize the Hamiltonian switching control protocols, using a fidelity objective for specific target quantum gates. We use this approach to demonstrate effective suppression of both coherent and dissipative noise, with numerical studies achieving target gate implementations with fidelities over 0.9999 (four nines) in the majority of our test cases and showing improvement beyond this to values of 0.999 999 999 (nine nines) upon a subsequent optimization by GRadient Ascent Pulse Engineering (GRAPE). We analyze how the control depth, total evolution time, number of environmental TLS, and choice of optimization method affect the fidelity achieved by the optimal protocols and reveal some critical behaviors of bipartite control of quantum gates.

Physics

PROTECT: Production and Reuse of Thermally Efficient Ceramic Thermal Protection Systems

PROTECT (Production and Reuse Of Thermally Efficient Ceramic TPS) is a NASA Early Career Initiative focused on developing the next generation of reusable ceramic thermal protection systems (TPS). This project addresses key challenges in TPS design, including temperature capability, thermal stability, and refurbishment time, by integrating novel material development with predictive modeling. Leveraging enhanced capabilities in NASA’s Porous Microstructure Analysis (PuMA) software, PROTECT introduces new modeling tools to predict the thermal and mechanical behavior of fibrous ceramic materials. These tools enable accurate prediction of performance metrics such as thermal conductivity and structural integrity, reducing reliance on costly physical testing. Preliminary advances in these areas will be presented. To support model validation, PROTECT is building a comprehensive database of raw material properties using advanced characterization techniques, including micro computed tomography (CT) scanning in collaboration with the University of Illinois Urbana-Champaign (UIUC). The presentation will detail the sampling workflows and analysis methods used to generate this detailed microstructural data and how it is used to develop improved models in PuMA. This multi-center collaboration, spanning NASA (JSC, ARC, KSC, GRC), Oak Ridge National Laboratory, UIUC, and SpaceX, is developing tailored TPS solutions for LEO, lunar, and Martian missions. By bridging heritage systems with the demands of modern spaceflight, PROTECT contributes to the advancement of reusable TPS technologies for future exploration missions.

Propulsion, Refractory, and Coating Materials

Enter the AHU (36th Chamber of ASHRAE): A Multi-site Field Study of ASHRAE G36

Despite being recognized as the best practice for advanced building controls, ASHRAE Guideline 36 (G36) has seen slow adoption in retrofit cases. Decisionmakers lack credible field evidence to justify the time and person-power investment. Most prior analyses have relied on software simulations, which overlook implementation challenges and fail to persuade owners to move from models to real-world deployment. This paper presents a multi-site field study of G36 performance, drawing on measured results from 17 projects across diverse building types and climate zones. The analysis disaggregates outcomes by the most widely adopted air handling unit (AHU) based G36 strategies, including trim-and-respond approaches to supply air temperature (SAT) and duct static pressure (DSP) reset, and economizer controls. Results for controls re programming implementations are encouraging, with HVAC savings ranging from 2% - 49%, with a median of 18%. The range aligns with simulation study findings showing 1% - 46% savings through these three strategies. These findings show that even without capital investment in control infrastructure upgrades, existing building owners are reaping significant benefits from updating HVAC sequences of operation to industry best-practice solutions. The results give practitioners and decisionmakers a reference point on what to expect, which strategies deliver, and how field performance may compare to simulation.

Deshpande, Reva

Wave ripples formed in ancient, ice-free lakes in Gale crater, Mars

Symmetrical wave ripples identified with NASA’s Curiosity rover in ancient lake deposits at Gale crater provide a key paleoclimate constraint for early Mars: At the time of ripple formation, climate conditions must have supported ice-free liquid water on the surface of Mars. These features are the most definitive examples of wave ripples on another planet. The ripples occur in two stratigraphic intervals within the orbitally defined Layered Sulfate Unit: a thin but laterally extensive unit at the base of the Amapari member of the Mirador formation, and a sandstone lens within the Contigo member of the Mirador formation. In both locations, the ripples have an average wavelength of ~4.5 centimeters. Internal laminae and ripple morphology show an architecture common in wave-influenced environments where wind-generated surface gravity waves mobilize bottom sediment in oscillatory flows. Their presence suggests formation in a shallow-water (<2 meters) setting that was open to the atmosphere, which requires atmospheric conditions that allow stable surface water.

Science & Technology - Other Topics

Anomalous lattice expansion of bcc Ta in helium-loaded diamond anvil cells

Anomalous lattice expansion of bcc Ta is observed in helium-loaded diamond anvil cell (DAC) experiments near 6 GPa and above 400 K, while co-loaded W, Mo, and Au exhibit normal thermal expansion. The Ta volume expansion increases with temperature, reaching ~14% near 650 K before plateauing, and is largely retained after recovery to ambient conditions. Time-resolved measurements at 500 K reveal progressive expansion over several hours, consistent with gradual, thermally activated He incorporation. The largely retained expansion during subsequent cooling and holding at 400 K indicates that the incorporated He is predominantly kinetically trapped. The data reveal two distinct regimes: below ~550 K, modest and spatially uniform expansion consistent with interstitial He trapping at isolated, randomly distributed vacancies; above ~550 K, He-vacancy cluster growth producing dramatically larger expansion, peak broadening, and a core–shell microstructure revealed by micron-resolution X-ray diffraction mapping. These results demonstrate that He is not always a passive pressure medium in DAC experiments and reveal a previously unrecognized regime of He-mediated lattice modification in Ta, complementing conventional ion-implantation studies relevant to nuclear and fusion structural materials.

Diamond anvil cell

A rigorous framework for an improved Messinger/Myers model of ice accretion under conditions of variable property and unsteady aircraft icing

We analyse the Messinger/Myers model by critically evaluating simplifying assumptions through a rigorous formulation of the rime ice accretion process. We explore the effects of both constant and variable ice density and thermal conductivity, along with the effects of sublimation from the ice surface. The effects of key factors such as droplet impact rate, ambient temperature relative to the freezing temperature and the temperature difference between the ambient air and the airfoil surface are examined. Under these varying conditions, the present rigorous formulation is used to assess the significance of unsteady effects, variable ice properties and sublimation. We observe that the Myers model performs remarkably well in certain icing situations and analyse the reasons for this strong performance. We also show that partially relaxing the model’s assumptions can lead to poorer performance. The Myers model can lead to overprediction of ice surface temperature and correspondingly underprediction of transition time under conditions of relatively weak sublimation and surface cooling. A modified Myers model is presented, which can be used to recover near-perfect results under widely varying icing conditions of relevance. This article is part of the theme issue ‘Heat and mass transfer in frost and ice’.

Science & Technology - Other Topics

Ground-Based Microwave Measurements of ClO and O3 Over Scott Base, Antarctica

We present measurements from a new microwave instrument that has been deployed at Scott Base, Antarctica, primarily to measure ClO. The new instrument allows for the extension of the time series of lower stratospheric ClO measurements begun in 1996 at this site, while some of the technical improvements offer the possibility of making additional measurements. We show measurements of ClO and O 3 in both the upper and lower stratosphere near both the fall and spring equinox and document the diurnal variations of these measurements throughout the season. The ground-based measurements are compared with Aura Microwave Limb Sounder (MLS) measurements, which are available twice per day, and with a NASA Goddard 2D model (GSFC2D) simulation. We show that, in agreement with the GSFC2D model diurnal variations, upper stratospheric ClO mixing ratios gradually increase throughout the daylight hours, while in the lower stratospheric austral spring, when heterogeneous chemistry associated with polar stratospheric clouds occurs, daily maximum ClO mixing ratios of near 2 ppbv occur near noon. We also show measurements of stratospheric O 3 , primarily in the upper stratosphere, which, while exhibiting a low bias of ∼15%–20% relative to Aura MLS, show temporal variations in good agreement with MLS.

stratospheric ozone

Hydrogen diffusion induced dislocation transformations in a nickel superalloy

The diffusion of hydrogen in metals and alloys induces embrittlement that can adversely affect the structural properties. We examine the adsorption and diffusion of hydrogen in Inconel-718 (IN-718), and scrutinize the ensuing effects on the dislocation behavior in the alloy to elucidate the fundamental mechanisms of hydrogen-microstructure interactions from classical molecular simulations. Hydrogen adsorption increases with time until the surface saturates, while hydrogen diffusion exhibits strong temperature dependence, with diffusion coefficients converging above 1300 K regardless of the initial hydrogen concentration in the alloy. The diffusion in IN-718 is significantly sluggish than in pure Ni, Fe, or Cr, and is strongly impacted by hydrogen concentrations, resulting in an order of magnitude higher diffusion coefficient for hydrogen (10-14 m2/s relative to 10-15 m2/s) at high concentrations, especially below 600 K. Hydrogen diffusion coefficient varies from 10-12 to 10-15 m2/s in IN-718 depending on temperature (500–1400 K). More critically, our results reveal that increasing hydrogen concentration induces microstructural changes in the alloy, transforming perfect dislocations into stair-rods and Shockley partials, with higher temperatures favoring the latter. The results are significant for hydrogen fuel applications to gain insights into the materials chemistry for designing safer and more efficient propulsion systems, particularly in high-performance environments related to controlled hydrogen combustion applications.

Banerjee, Tanumoy

Thermal Neutral Format Based on the Step Technology

The exchange of models is one of the most serious problems currently encountered in the practice of spacecraft thermal analysis. Essentially, the problem originates in the diversity of computing environments that are used across different sites, and the consequent proliferation of native tool formats. Furthermore, increasing pressure to reduce the development's life cycle time has originated a growing interest in the so-called spacecraft concurrent engineering. In this context, the realization of the interdependencies between different disciplines and the proper communication between them become critical issues. The use of a neutral format represents a step forward in addressing these problems. Such a means of communication is adopted by consensus. A neutral format is not directly tied to any specific tool and it is kept under stringent change control. Currently, most of the groups promoting exchange formats are contributing with their experience to STEP, the Standard for Exchange of Product Model Data, which is being developed under the auspices of the International Standards Organization (ISO 10303). This paper presents the different efforts made in Europe to provide the spacecraft thermal analysis community with a Thermal Neutral Format (TNF) based on STEP. Following an introduction with some background information, the paper presents the characteristics of the STEP standard. Later, the first efforts to produce a STEP Spacecraft Thermal Application Protocol are described. Finally, the paper presents the currently harmonized European activities that follow up and extend earlier work on the area.

P Planas Almazan

Multireference diffusion Monte Carlo reaches 2D materials

Abstract Quantum confinement in 2D materials strongly enhances electronic correlation effects. Therefore, predicting the properties of these unique materials, with both a high level of accuracy and computational efficiency, without relying on adjustable parameters or functionals, remains an outstanding theoretical challenge. The majority of theoretical studies are based on the approximations of density functional theory (DFT). The reliability of DFT predictions are heavily dependent on the choice of an approximated exchange-correlation functional. Here, we estimate the magnitude of impact of correlation on the total energy for the quintessential 2D material, graphene, by performing and comparing state-of-the-art selected CI and quantum Monte Carlo extrapolated calculations for a single unit cell at the$$\Gamma$$point. We demonstrate that Self-Healing Diffusion Monte Carlo (SHDMC) obtains a very compact, but high-quality wavefunction for this system that lacks the strong basis set dependence displayed by state of the art quantum chemistry methods. The SHDMC wavefunction is of higher quality compared to that obtained from sCI, in the same orbital basis, while being$$\sim$$ 1000 times smaller in terms of determinant count compared to sCI. We also demonstrate that extrapolating SHDMC results to the infinite determinant limit compares extremely well with complete basis set extrapolated sCI. Our work paves the way for future validation of SHDMC applied to challenging 2D materials.

Science & Technology - Other Topics

Dissecting Disorder: Defect-Driven Structural Complexity in Layered Li3InCl6 Solid Electrolyte

Halide solid electrolytes have emerged as promising candidates for solid-state batteries owing to their high oxidative stability and ionic conductivity. Among them, Li3InCl6 (LIC) has attracted significant attention. However, diffraction patterns of LIC synthesized via different methods exhibit distinct differences particularly at low-angle reflectionsindicative of underlying structural disorder. These variations are attributed to deviations from ideal crystallographic order, especially stacking faults, whose impact on structure and ion transport remains poorly understood. Here, we identify and quantify stacking faults in LIC samples prepared under different synthetic conditions. Using X-ray diffraction and time-of-flight neutron diffraction, we construct and refine stacking fault models that accurately reproduce the experimental diffraction features. LIC samples with higher degrees of stacking faults exhibit only negligible differences in ionic conductivities and activation energies. This indicates that stacking faults have a limited impact on altering the Li+ diffusion pathway along the c-axis, likely due to the high concentration of vacancies in the In layers, while Li+ diffusion remains nearly unchanged in the ab-plane. Our results account for the observed differences in diffraction patterns across samples and provide a quantitative assessment of faulting probabilities and stacking sequences. The insights gained from this study are expected to be broadly applicable to other layered halide solid electrolytes and contribute to a deeper understanding of the role of structural disorder in ion transport.

Liu, Jue [ORNL] (ORCID:000000024453910X)

Tracing U.S. fuel life-cycle greenhouse gas emissions in a multi-sector dynamics model using LC-GCAM

Model-based analysis of fuel pathways is essential for informing energy and environmental policy. Two major model types are typically used: multi-sector dynamics models, which capture the broader energy-economy, such as GCAM (Global Change Analysis Model), and life cycle assessment models, such as GREET (Greenhouse Gases, Regulated Emissions, and Energy Use in Transportation). Each has distinct strengths and limitations, and recent studies increasingly adopt hybrid approaches to harness the advantages of both. However, such integration is often time-consuming and complicated by inconsistencies in system boundaries and technology definitions. We present LC-GCAM, a new tool that enables estimation of life-cycle greenhouse gas emissions and primary energy use for any fuel pathway represented in GCAM. We apply LC-GCAM to 300 scenarios designed to explore key uncertainties affecting the life-cycle performance of future fuel options in the U.S. freight sector. To evaluate LC-GCAM, we compare its results with those from GREET for nine fuel types in a 2030 reference scenario. When input assumptions are modestly aligned, LC-GCAM and GREET estimates typically agree within 10% (absolute sum-based mean absolute percentage error). LC-GCAM offers a flexible and efficient approach to generating life-cycle metrics within an integrated modeling framework, supporting robust policy analysis across a wide range of interacting energy system uncertainties.

Wolfram, Paul

Treatment of Lagoon Dairy Manure Wastewater via Iron Electrocoagulation, Microfiltration, and Adsorption

Dairy manure wastewater generated by flushing barn cow waste contains nutrients, pathogens, and organic and inorganic contaminants. This study utilized a process consisting of iron electrocoagulation (Fe-EC), microfiltration (MF), and activated carbon (AC) adsorption to treat farm wastewater and explore the reclamation of clean water for irrigation and livestock consumption. Significant removal (>99.9%) of chemical oxygen demand (COD), total organic carbon (TOC), phosphorus (P), turbidity, and microorganisms, as well as ions including magnesium, calcium, sulfur, and silica was achieved by the combined EC-MF-AC process. Specifically, a charge loading of ∼37,500 C/L in a continuous-flow EC configuration, followed by MF, achieved more than 95% removal of TOC and COD. Characterization of produced flocs and foam via scanning-electron microscopy with energy-dispersal spectroscopy and Fourier transform infrared spectroscopy confirmed the removal of ions, including calcium, sulfur, and silica. A key finding was the electrocatalytic conversion of nitrogen species to ammonia gas through the intermediate reduction of nitrate/nitrite, which led to ∼60% total nitrogen (TN) removal. AC treatment further improved TN removal to ∼70%. The Fe-EC process also eradicated >99.9% of bacteria. Preliminary process cost assessment, based on recycled materials for EC electrodes, showed significant cost savings (∼2 times) compared to commercial electrodes.

Dutta, Swapnamoy [ORNL]

Material efficiency technologies in the food and beverage industry

The U.S. food and beverage (F&B) sector is a major contributor to manufacturing gross domestic product and supports substantial employment and economic activity, while exerting significant pressures on land and water resources. At the same time, the industry faces growing expectations to balance its resource-intensive operations without compromising cost competitiveness. Material inefficiencies across the F&B value chain, particularly in raw material use and product loss/waste, lead to substantial financial losses and resource depletion. Thus, the F&B sector requires adoption of solutions and measures to avoid food wastage, reduce raw material consumption and valorize waste to high-value added products. This work presents a comprehensive understanding of the various technology solutions available for the F&B sector. The following two research questions are addressed: “What are the mid-to-high Technology Readiness Level technologies or measures to reduce material use and enable waste valorization in the F&B sector? What are the barriers to their commercial deployment? Additionally, what targeted research and development efforts are needed to overcome these barriers and accelerate their scale-up?” The findings are intended to support evidence-based decision-making, guide strategic investment, and help stakeholders strengthen resilience and competitiveness across the F&B sector.

Nain, Preeti [ORNL] (ORCID:0000000258358959)

A Simplified Model of VIPER Thermal Management System. Part I: Loop Heat Pipe

NASA’s Volatiles Investigating Polar Exploration Rover (VIPER) uses a combination of loop heat pipes (LHPs) and heaters as the primary hardware to modulate the temperature of the electronic boxes and payloads instruments. LHPs have been designed and instrumented to be capable of passive and active shutdown. The goal of the passive shutdown, using a thermal control valve (TCV) to limit the flow of the working fluid, is to preserve thermal energy and avoid unnecessary heat leaks during lunar night. The goal of the active shutdown on the other hand, is to forcefully increase the vehicle internal temperature to bakeout the payload instruments. Several numerical modeling tools are available to analyze LHP performance under the complex set of operational requirements and environments levied on the VIPER Thermal Management System (TMS). Yet, while those numerical modeling tools are capable of detailed performance analysis, they tend to take large computational resources and long computational time. In this paper, a model of a single LHP developed based on control volume approach is presented. By using the control volume approach, the complex geometry of the LHP, and the components attached to it, are reduced to thermal lump capacitances, thus reducing the computation effort. This paper also describes the effort to correlate the proposed LHP model using thermal vacuum (TVAC) test data.

Loop Heat Pipe