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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 757 records · Page 42

Sound velocities and thermal equation of state of fcc -iron-nickel alloys at high pressure and high temperature: Implications for the cores of Moon and several planets

Fcc-Fe-Ni alloy is believed to be the most dominant solid constitute of moderate-sized terrestrial planetary cores. Investigating the physical properties, especially the density and sound velocity of Fe-Ni alloys and comparing them with seismic observations is an indispensable approach to constructing compositional models for planetary interiors. In this study, we conducted sound velocity measurements on Fe-Ni alloys with 10 wt.% and 20 wt.% Ni up to ∼13.5 GPa and 1073 K, using the ultrasonic interferometry technique in a multi-anvil apparatus in conjunction with synchrotron radiation. By fitting the experimental data to finite strain equations, the bulk and shear moduli and their pressure and temperature derivatives are derived, yielding K S0 =145.8(14) GPa, G 0 = 73.2(7) GPa, K S0 ’ = 5.89(24), G 0 ’ = 2.89(8), (∂K S /∂T) P = -0.0181(12) GPa/K and (∂G/∂T) P = -0.0393(10) GPa/K for fcc-Fe 80 Ni 20 . An examination of the density-velocity relationship shows that compressional wave velocity is insensitive to temperature within the current pressure and temperature range, while shear wave velocity exhibits a large reduction with increasing temperature. Here, extrapolation of the sound velocities following the finite strain theories suggests that much slower Vs should be expected at pressure and temperature conditions corresponding to those of the lunar core. Possible core density and velocity profiles for other moderate planets and satellites, such as Mars, Mercury, and Ganymede are also calculated.

Equation of state↗

Enhancing building resilience in cold climates: Integrating heat pump technologies with renewable energy

As electrification advances and Cold Climate Heat Pump technology progresses, ensuring grid stability becomes increasingly critical for effective heating in cold climates. However, natural disasters, especially during winter, pose significant threats to grid stability, impacting the reliability of air-source heat pumps. Despite these challenges, the integration of renewable energy sources and storage solutions in heating systems has not been extensively studied within the context of resilience. Here, this paper delves into the literature on renewable-powered heat pumps to assess their potential in enhancing building resilience in U.S. cold climate zones, which are particularly susceptible to extreme weather and grid disruptions. By leveraging renewable sources—solar, geothermal, and water—in conjunction with heat pump technology and supported by thermal or battery storage, this approach aims to provide a dependable solution for maintaining indoor heating during grid failures. Our analysis begins with a review of various renewable energy sources suitable for heat pumps, followed by an exploration of their application in cold climate regions across the U.S., and discussions on potential integration strategies with heat pump systems. This study highlights the advantages and suitability of solar irradiance and geothermal resources, emphasizing the importance of tailored, site-specific assessments to maximize energy efficiency and resilience. Additionally, it outlines the economic and environmental considerations necessary for implementing such systems and identifies potential challenges and areas for future research to facilitate the broader integration of renewable energy in heating solutions for enhanced resilience.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Accessing sequence specific hybrid peptoid oligomers with varied pendant group spacing

The synthesis of β-peptoids (i.e., N-substituted β-alanine oligomers) 10 or more residues in length has proven challenging owing to poor coupling efficiency even after extended reaction times, resulting in the substantial generation of deletion sequences and consequently making purification of the target oligomer challenging. To overcome the limitations of conventional approaches, in this report we examine a synthetic method to rapidly yield sequence specific β- and γ-peptoids with 4–20 repeat units in high purity via alternating monomer addition and deprotection reactions using Fmoc-protected, N-substituted β-alanine- and γ-aminobutyric acid-based monomers in conjunction with microwave-assisted automated solid phase synthesis. By decoupling the secondary amine generation and the oligomer synthesis, this approach circumvents the relatively low reaction efficiency of primary amine alkylation with halogenated propionic or butyric acid to afford secondary amines while retaining the pendant group chemical diversity offered by α-peptoids. We establish the compatibility of this technique with conventional Fmoc-peptide and ‘submonomer’ peptoid syntheses by fabricating several hybrid oligomer sequences including long β- and γ-peptoid oligomers in addition to hybrid α/β, β/peptide, and α/β/γ-systems, thereby confirming the capacity for this approach to yield oligomers with a backbone spacing of three or more atoms between any two residues. Additionally, we demonstrate that mixtures of aromatic amine- and aldehyde-bearing β-peptoids undergo rapid dynamic covalent assembly to afford oligomeric molecular ladders.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Precision measurement of relative permittivity of aluminum oxide for a high power resonant waveguide window with low return loss

An iterative method of estimating permittivity and window thickness with high precision is developed for half wavelength resonant waveguide windows for use in a lower hybrid launcher for DIII-D. The high Q factor of half-wavelength windows results in extreme sensitivity of return loss on small deviations in permittivity. Permittivity and loss tangent measurements of Morgan AL-995 99.5% aluminum oxide ceramic using a waveguide resonant cavity per ASTM D2520-13 determine variation of permittivity with frequency. Measurement of window resonant frequency in conjunction with the slope of permittivity from waveguide cavity measurements determine required thickness of a resonant window within 5 MHz of the desired resonant frequency. Methods to improve measurement accuracy of resonant peaks on a vector network analyzer are discussed. A sensitivity study to dimensional variations in window or sample rod geometry, and shift in resonant frequency due to RF heating of the window material is conducted.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

On the adequacy of lightweight thread approaches for high-level parallel programming models

High-level parallel programming models (PMs) are becoming crucial in order to extract the computational power of current on-node multi-threaded parallelism. The most popular PMs, such as OpenMP or OmpSs, are directive-based: the complexity of the hardware is hidden by the underlying runtime system, improving coding productivity. The implementations of OpenMP usually rely on POSIX threads (pthreads), offering excellent performance for coarse-grained parallelism and a perfect match with the current hardware. OmpSs is a task oriented PM based on an ad hoc runtime solution called Nanos++; it is the precursor of the tasking parallelism in the OpenMP tasking specification. A recent trend in runtimes and applications points to leveraging massive on-node parallelism in conjunction with fine-grained and dynamic scheduling paradigms. In this paper we analyze the behavior of the OpenMP and OmpSs PMs on top of the recently emerged Generic Lightweight Threads (GLT) API. GLT exposses a common API for lightweight thread (LWT) libraries that offers the possibility of running the same application over different native LWT solutions. We describe the design details of those high-level PMs implemented on top of GLT and analyze different scenarios in order to assess where the use of LWTs may benefit application performance. Our work reveals those scenarios where LWTs overperform pthread-based solutions and compares the performance between an ad hoc solution and a generic implementation.

97 MATHEMATICS AND COMPUTING↗

Influence of manganese abundances on iron and arsenic solubility in rice paddy soils

Arsenic (As) mobilization in rice paddy soils under fluctuating redox conditions is influenced by the biogeochemical cycling of redox sensitive elements such as iron (Fe) and manganese (Mn). Arsenic mobility in paddy soils is highly variable, and the influence of Mn abundances and Mn/Fe ratios on As mobility in these soils have received little attention. In this contribution, we developed a complementary set of field and laboratory experiments designed to evaluate the impact of Mn on interconnected Fe and As solubilization in rice paddy soils experiencing wetting-drying cycles through controlled irrigation. Porewater monitoring and synchrotron-based imaging and spectroscopy of thin sections prepared from an Arkansas paddy soil confirmed that As release was primarily governed by reductive dissolution of Fe (oxy)hydroxide phases. Experiments with laboratory soil microcosms amended with the synthetic nanocrystalline Mn oxide, δ-MnO 2 , showed that higher initial Mn/Fe inhibited Fe and As mobilization into porewater relative to unamended soil by up to 95% and 45%, respectively. Geochemical modeling suggests that pH increases driven by microbial MnO 2 reduction, in conjunction with microbial Fe- and sulfate-reduction in carbonate-rich porewater, enhanced the precipitation of siderite (FeCO 3(s) ), mackinawite (FeS (s) ), and potentially a Mn(II) arsenate phase. These secondary mineral phases likely played a greater role in controlling As solubilization than the role of Mn as a redox buffer regulating the redox conditions in the flooded soils. Field and laboratory experiments showed that alternate wetting and drying approaches with a single dry-down can be effective at reducing dissolved As concentrations in porewater through the oxidation of Fe. Differences in soil Mn/Fe ratios had no clear impact on the effectiveness of dry-downs as a strategy to reduce As mobilization.

54 ENVIRONMENTAL SCIENCES↗

On the provenance of GEMS, a quarter century post discovery

The provenance of GEMS (glass with embedded metal and sulfides) in cometary type interplanetary dust particles is investigated using analytical scanning transmission electron microscopy and secondary ion mass spectrometry. We review the current state of knowledge and closely examine the densities, elemental compositions and distributions, iron oxidation states, and isotopic compositions of a subset of GEMS in chondritic porous interplanetary dust. We find that GEMS are underdense with estimated densities that are 35–65% of compositionally equivalent crystalline aggregates. GEMS low densities result in a lower contribution to the bulk compositions of IDPs than has been assumed based on their volume fraction. We also find that element/Si ratios, assumed to be primary (indigenous), are instead perturbed by contamination and secondary alteration, including pulse heating during atmospheric entry. Fe in pyrrhotite inclusions was oxidized and Mg, S, Ca, and Fe were depleted relative to lithophile Al and Si, resulting in reduction in element/Si ratios. Because they trap outgassing elements, Fe-rich oxide rims that formed on the surface of GEMS are serendipitous “witness plates” to the changes in composition that accompany atmospheric entry. As a result of alteration, GEMS elemental compositions cannot reliably inform about their provenance. Except for highly anomalous oxygen isotope ratios measured in some large GEMS grains that indicate a contribution from circumstellar dust, oxygen isotope compositions are generally poor indicators of provenance. Prior work indicates that most GEMS fall close to the terrestrial oxygen isotope composition, which, however, does not exclude a presolar interstellar origin. Nitrogen isotopic compositions are more diagnostic. Elevated 15 N/ 14 N ratios indicate that GEMS accreted in conjunction with formation of organic matter by ion–molecule reactions in a cold (<50 K) presolar environment like the extreme outer nebula or interstellar medium. Considering all observations, we conclude that GEMS are most likely processed interstellar silicates.

79 ASTRONOMY AND ASTROPHYSICS↗

Sodium diffusion in heterogeneous porous media: Connecting laboratory experiments and simulations

Sodium has been suggested as a tracer for brine in reservoir formations where a significant amount of sodium ion is found mainly in the aqueous phase. Fortunately, the most abundant sodium isotope, 23 Na, is Nuclear Magnetic Resonance (NMR) active, making it possible to study the structure and dynamical properties of both bulk and pore confined fluid systems. We investigated the diffusion of key dissolved sodium species in bulk solution and porous media as a function of composition, ionic strength, and permeability of the carbonate samples using NMR relaxometry and pulsed-field gradient (PFG) NMR techniques. We use Indiana limestone as an example of natural porous media and water as a freely diffusible tracer and carrier. We demonstrate apparent diffusion measurement of sodium based on changes in spin–spin relaxation time (T 2 ) signal in pore confinement. The diffusion rate of sodium decreases with increasing counter-ion size. This effect is greater at higher ionic strengths and lower chemical potentials in porous media. The reactive transport code, CrunchFlow, was used to complement the NMR experiments to simulate diffusion behavior in porous media. Combining these two methods provides a powerful approach to estimating effective diffusion coefficients in heterogeneous matrices. The modeling considers the influence of physical properties (porosity and tortuosity) and chemical properties (geochemical composition and chemical gradients). The results presented in this work highlight the advantage of measuring apparent diffusivity using NMR T 2 relaxometry in conjunction with numerical simulation to derive effective diffusivity and the corresponding matrix properties (i.e., tortuosity) of the system.

58 GEOSCIENCES↗

Mechanisms of dissolution from gibbsite step edges elucidated by ab initio molecular dynamics with enhanced sampling

Surface reactions underpin our collective understanding of mineral dissolution. This impacts a range of predictive geochemical models (for weathering, the fate and transport of metals) as well as industrial utilization of minerals. Yet atomistic details are rarely known due to the complex mineral/fluid interfacial environment. There is significant need to understand the mechanistic details of dissolution reactions and how they depend on surface morphology and solution conditions. This work utilizes surface pit models in conjunction with changes to solution composition that mimic pH to explore surface detachment of aluminate from gibbsite, which is a primary source of Al in soils and within the industrial processing of aluminum. Ab initio molecular dynamics simulations with enhanced sampling has been used to explore the detailed process of the detachment, the results of which indicate two potential pathways that are differentiated based upon the extent of water hydration. Here, the heights of the energy barriers depend upon the local morphology which influence the number of bridges (quasi-)simultaneously broken (1 or 2) or the Al-O coordination of the neighboring aluminum atoms (5 or 6) at the armchair edge. pH effects are significant, with a nearly 50% reduction in barrier height under alkaline conditions that are relevant to geothermal fluids and Al extraction from minerals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Oxidation of soil organic carbon during an anoxic-oxic transition

Redox reactions of iron (Fe) can play an important role in controlling the stability and transformation of organic carbon (OC) in soils. However, there is limited knowledge about the dynamics of Fe and OC in soils during anoxic-oxic transitions, which are common in temperate and tropical biomes. In this study, we investigated the fate and transformation of Fe and OC during a 5-day oxic incubation of four pre-reduced (8 days anoxic) forest soils. Up to 3.7% of total OC in the pre-reduced soils was oxidized to CO 2 , in conjunction with the oxidation of 31 –84% of the extractable Fe(II). OC oxidation in pre-reduced soils was lower than non-reducedcontrol soils, indicating that recently anoxically-incubated soils support lower OC metabolism upon re-oxidation than consistently oxic soils. Oxic OC oxidation was negatively correlated with the fraction of Fe-bound OC and also the fraction of short-range-ordered (SRO) Fe oxides. These results suggest that association with Fe oxides—especially SRO Fe oxides—can inhibit the availability of OC for oxidation. However, the difference between the oxidation of OC in pre40 reduced soils and consistently oxic controls could not be linked to the moderate changes in the Fe mineral composition during the anoxic-oxic transition, indicating the importance of longer term OC association with Fe oxides, as well as other processes, in regulating the oxidation of OC during the redox fluctuations. OC association with Fe oxides should be considered during simulations of biogeochemical cycling of OC in soils during the redox fluctuations, for which other processes such as the anoxic transformation of OC and response of the microbial community also need to be incorporated.

58 GEOSCIENCES↗

Interpretation of bottom-hole temperature data from CO 2 injection projects

Although bottom-hole temperature (BHT) data is routinely collected with bottom-hole pressure (BHP) data during CO 2 injection in geological storage projects, it is seldom analyzed in a quantitative manner. However, the BHP and BHT signals do exhibit correlated behavior. This work proposes a practical approach for using BHT data from warmback (no injection) periods, in conjunction with the amplitude of BHP and BHT changes during the preceding injection event, to estimate formation permeability. The methodology is demonstrated using data from the AEP Mountaineer project in USA where CO 2 injection was carried out into a saline aquifer. Estimated permeability values from the proposed approach are in good agreement with those obtained from transient pressure analysis of BHP data from the falloff period.

42 ENGINEERING↗

Process intensification approach to enhancing heat and mass transfer during drying: Ultrasonic (US) assisted drying of paper and board

Drying of paper and board is conventionally achieved through alternating conduction (steam-heated cylinders) and pocket convection (heated air over the paper web surface). These conventional drying systems rely heavily on steam from fossil fuels, resulting in inefficiencies, high energy usage, and thermal losses due to surface-driven mechanisms. Here, to address these challenges, an experimental system, with in-situ drying characteristics measurements, was developed to investigate process intensification using ultrasonic-based dewatering—a volumetric, pressure-driven acoustic energy system—integrated with conventional drying. The objectives of this study are to assess the impact of ultrasonics (US) on dewatering; compare performances to conventional drying systems; identify improvements in drying rate and energy use as a function of moisture content; and gain potential insights on heat and mass transfer mechanisms during US-assisted drying. US performance was evaluated across frequencies, power levels, pulp types, and basis weights. Results show that improvements to ultrasonic applications in conjunction with convection were 30-43% in drying rate and 20-35% in drying time over continuous and intermittent applications. When combined with conduction and convection, ultrasonics yielded up to 20% improvement in both rate and time and up to 20% reduction in energy consumption. Observations support a hypothesis of extension of the constant rate period due to improved capillary flow at higher moisture content and enhancing vapor diffusion and boundary layer disruption at lower moisture contents during falling rate period. These findings will inform future modeling, simulation, design and optimization of advanced drying systems.

42 ENGINEERING↗

Holistic energy analysis method for thermal management architectures of data centers

Modern high-performance computing (HPC) data centers (DCs), particularly those supporting energy-intensive artificial intelligence (AI) workloads, face escalating thermal management challenges that degrade performance through thermal throttling and drive up cooling power consumption and operational costs. To address this challenge, many have developed a wide variety of thermal management solutions (single-phase, two-phase, direct, indirect, hybrid, and more) which attempt to cool HPC DCs effectively while attempting to minimize overall system power consumption. However, the analysis of these solutions and methods to effectively compare one with another is lacking. Overall power usage effectiveness (PUE) and total-power usage effectiveness (TUE) provide a metric to quantify power consumption but fail to identify components in the system which require further optimization. To address this, we propose a holistic analytical framework – the waterfall diagram (WFD) – which leverages a waterfall chart methodology, offering a comprehensive visualization of both the thermal management system loop and heat flow pathways from individual server components to the outdoor ambient. Use of the WFD enables graphical estimations of power efficiency and cooling performance across each component of a DC cooling system and complements Sankey-style energy flow visualizations by additionally resolving stage-wise temperature changes and incremental TUE contributions. The framework is used in conjunction with simulation-based approaches, to conduct a detailed pressure drop and flow distribution analysis aimed at identifying the optimal coolant distribution architecture for a single-phase direct-to-chip water-cooled DC, which serves as the baseline for subsequent WFD analysis. Among the evaluated architectures, the 3 U modular coolant distribution architecture is found to demonstrate the best performance, considering minimal pressure drop and uniform flow distribution. In addition, TUE is calculated for each cooling loop component based on its associated pressure drop and corresponding pumping power, which are integrated into the WFD. This correlation between TUE and local temperature offers immediate insight into the power efficiency and thermal performance contributions of individual components, facilitating further development and optimization. Examples of WFD applications are presented under varying thermal loads and ambient conditions, demonstrating reasonable cooling strategies. Notably, the 3 U modular architecture maintains a consistent chip case temperature of 85°C, achieving a TUE of 1.016 at ambient temperature of 47°C, and a TUE of 1.026 at ambient temperature of 52°C. The WFD methodology provides an efficient, holistic, and streamlined framework for DC thermal management architecture assessment and enables design optimization which is important for addressing the thermal-fluidic energy challenges of current and next-generation DCs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Isotope exchange of ND 3 on Pt catalyst-loaded 13X molecular sieve

During D-T fusion operations the capture, purification, and recycling of unburned tritium will be crucial, as the formation of tritium containing molecules require additional processing. Here, removing the tritium can require costly processing to be unbound from the tritium-containing molecules and improvements to these processes will be necessary moving forward. Existing techniques using sorbent material beds to remove tritium-containing molecules from process gas streams undergo repeated high-heat cycling which leads to diminished bed lifespans, necessitating replacement and associated downtime. This work demonstrates the capture and isotopic exchange technique of deuterated ammonia (ND3), used as a surrogate for tritium, at ambient temperature using a Pt catalyst-loaded 13X molecular sieve. Unmodified 13X molecular sieve is capable of adsorbing and retaining the ND3 however, incorporation of a catalyst facilitates the isotopic exchange of the hydrogen isotopes. The effluent gas streams were analyzed in conjunction with desorbed ammonia isotopologues post-exchange to verify these results. Isotopically exchanging and removing heavier hydrogen isotopes using this technique provides an alternative to traditional removal methods.

08 HYDROGEN↗

High fidelity simulation and validation of crossflow through a tube bundle and the onset of vibration

Flow induced vibrations can be detrimental to all manner of engineering applications with fluid flow. Heat exchangers with bundles of thin tubes experiencing a crossflow are especially susceptible to the unexpected onset of vibration. Heat-exchanger design necessarily involves extensive modeling and testing to ensure that significant vibrations cannot develop for any expected flow conditions. A properly validated numerical simulation can work in conjunction with physical experiments to identify problematic vibrations and allow for rapid iteration of design at relatively low expense. A high-fidelity fluid–structure interaction code has been developed by fully coupling CFD LES/DNS code Nek5000 and CSM code Diablo. The coupled code is used to simulate crossflow through a tube bundle in a geometry recreated after a physical experiment. Validation against this experiment involves comparing the amplitude and frequency spectrum for three different flow velocities. The velocities compared straddle the onset of large magnitude vibrations. The simulation accurately captures the onset of the vibrations with a marginally lower predicted frequency of vibration. When the onset velocity is compensated for the difference in natural frequency, the simulation results closely match the experiment. Finally, the continuous nature of the simulation measurements helps illustrate the fluid mechanics behind the pin motion and reveals the front to back propagation of the vibrations as the fluid velocity increases.

42 ENGINEERING↗

Rational approach to drug discovery for human schistosomiasis

Human schistosomiasis is a debilitating, life-threatening disease affecting more than 229 million people in as many as 78 countries. There is only one drug of choice effective against all three major species of Schistosoma, praziquantel (PZQ). However, as with many monotherapies, evidence for resistance is emerging in the field and can be selected for in the laboratory. Previously used therapies include oxamniquine (OXA), but shortcomings such as drug resistance and affordability resulted in discontinuation. Employing a genetic, biochemical and molecular approach, a sulfotransferase (SULT-OR) was identified as responsible for OXA drug resistance. By crystallizing SmSULT- OR with OXA, the mode of action of OXA was determined. This information allowed a rational approach to novel drug design. Our team approach with schistosome biologists, medicinal chemists, structural biologists and geneticists has enabled us to develop and test novel drug derivatives of OXA to treat this disease. Using an iterative process for drug development, we have successfully identified derivatives that are effective against all three species of the parasite. One derivative CIDD-0149830 kills 100% of all three human schistosome species within 5 days. The goal is to generate a second therapeutic with a different mode of action that can be used in conjunction with praziquantel to overcome the ever-growing threat of resistance and improve efficacy. The ability and need to design, screen, and develop future, affordable therapeutics to treat human schistosomiasis is critical for successful control program outcomes.

59 BASIC BIOLOGICAL SCIENCES↗

A unified framework for polycrystal plasticity with grain boundary evolution

Plastic deformation in polycrystals is governed by the interplay between intra-granular slip and grain boundary-mediated plasticity. However, while the role played by bulk dislocations is relatively well-understood, the contribution of grain boundaries (GBs) has only recently begun to be studied. GB plasticity is known to play a key role along with bulk plasticity under a wide range of conditions, such as dynamic recovery, superplasticity, severe plastic deformation, etc., and developing models capable of simultaneously capturing GB and bulk plasticity has become a topic of high relevance. In this paper we develop a thermodynamically-consistent polycrystal plasticity model capable of simulating a variety of grain boundary-mediated plastic processes in conjunction with bulk dislocation slip. The model starts from the description of a single crystal and creates lattice strain-free polycrystalline configurations by using a specially-designed multiplicative decomposition developed by the authors. This leads to the introduction of a particular class of geometrically necessary dislocations (GND) that define fundamental GB features such as misorientation and inclination. The evolution of the system is based on an energy functional that uses a non-standard function of the GND tensor to account for the grain boundary energy, as well as for the standard elastic energy. Our implementation builds on smooth descriptions of GBs inspired on diffuse-interface models of grain evolution for numerical convenience. Here we demonstrate the generality and potential of the methodology by simulating a wide variety of phenomena such as shear-induced GB sliding, coupled GB motion, curvature-induced grain rotation and shrinkage, and polygonization via dislocation sub-grain formation.

36 MATERIALS SCIENCE↗