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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

Aeolus -A Mission to Study the Thermal and Wind Environment of Mars

Aeolus is a small satellite mission to observe surface and atmospheric forcing and general circulation of Mars, by measuring surface energy balance, atmospheric temperatures, aerosols and clouds, and winds. Critically, Aeolus will make these measurements at all local times of day, providing information on both seasonal and diurnal variability. To date, direct measurements of Martian wind speeds have only been possible at the surface, only during daylight hours, and over small areas limited by rover traverse capabilities. From orbit, thermal measurements (e.g., estimates from assumed geostrophic balance) as well as images of dust storms and dune migration have provided inputs to derive current data sets on Martian winds. However, Mars General Circulation models demonstrate that wind speeds derived from these indirect measurements may be in error by 50 to 100%. For this reason, direct wind velocity measurements have been deemed "High Priority" by MEPAG (Mars Exploration Program Analysis Group); measuring wind speeds and corresponding thermal data is vital to understanding the climate of Mars. Aeolus will carry four Spatial Heterodyne Spectrometers (SHS), coupled to two orthogonal viewing telescopes. These high-resolution near-infrared spectrometers will measure CO2 (daytime absorption) and O2 (day and night emission) lines in the Martian atmosphere. Doppler shifts in these lines can be measured during Martian day and night, resolving wind speeds down to ~5 m/s. Orthogonal views allow the spectrometers to capture wind vectors over all observation locations. Aeolus will also carry the atmospheric limb-viewing Thermal Limb Sounder (TLS) to measure atmospheric temperatures, water ice clouds, and dust abundances across all altitudes where winds are measured. Finally, the Surface Radiometric Sensor Package (SuRSeP), a nadir viewing radiometer, will measure the total reflected solar and emitted thermal radiance, surface temperature, and water cloud and dust total column abundances. The combined spectral and thermal measurements will provide a new understanding of the global energy balance, dust transport processes, and climate cycles in the Martian atmosphere. Aeolus will consist of a single satellite in a near-polar orbit, allowing it to pass over all local times, with the baseline mission observing all seasons of an entire Martian year (two Earth years). Aeolus was one of two Martian smallsat concepts selected for study through the Planetary Science Deep Space SmallSat Studies program. This talk will provide an overview of the mission, including science rationale, instruments, spacecraft, and mission operations concept.

and winds↗
DOE OSTI2022

Hydrogen Storage in Partially Exfoliated Magnesium Diboride Multilayers

Metal boride nanostructures have shown significant promise for hydrogen storage applications. However, the synthesis of nanoscale metal boride particles is challenging because of their high surface energy, strong inter- and intraplanar bonding, and difficult-to-control surface termination. Here, it is demonstrated that mechanochemical exfoliation of magnesium diboride in zirconia produces 3-4 nm ultrathin MgB 2 nanosheets (multilayers) in high yield. High-pressure hydrogenation of these multilayers at 70 MPa and 330 °C followed by dehydrogenation at 390 °C reveals a hydrogen capacity of 5.1 wt%, which is ≈50 times larger than the capacity of bulk MgB 2 under the same conditions. This enhancement is attributed to the creation of defective sites by ball-milling and incomplete Mg surface coverage in MgB 2 multilayers, which disrupts the stable boron-boron ring structure. The density functional theory calculations indicate that the balance of Mg on the MgB 2 nanosheet surface changes as the material hydrogenates, as it is energetically favorable to trade a small number of Mg vacancies in Mg(BH 4 ) 2 for greater Mg coverage on the MgB 2 surface. To conclude, the exfoliation and creation of ultrathin layers is a promising new direction for 2D metal boride/borohydride research with the potential to achieve high-capacity reversible hydrogen storage at more moderate pressures and temperatures.

08 HYDROGEN↗
DOE OSTI2024

Competing Radical and Molecular Channels in the Unimolecular Dissociation of Methylformate

The thermal dissociation of methylformate has been characterized by numerous experimental and theoretical studies that all seem to agree that the lowest energetically accessible process is a 3-center H-atom transfer that leads to the molecular products CH3OH 3 OH + CO. However, these literature studies seem to be at odds with regards to the role of other competing molecular eliminations and bond-fission processes and therefore a complete and resolved mechanistic picture of methylformate thermal dissociation still eludes us. In this work, we have performed high-level electronic structure theory calculations to characterize the energetics of other overlooked molecular and radical processes that can originate on the complex CH3OCHO 3 OCHO potential energy surface (PES). The present calculations do indeed confirm that the lowest energy process accessible on this PES is molecular elimination to form CH3OH 3 OH + CO. However, unlike prior theoretical studies, the present calculations reveal that the second lowest energy process is a 5-center concerted elimination process that leads to the direct formation of H2 2 + CH2O 2 O + CO. We also note that HCO2 2 from the lowest-lying bond fission has two energetically comparable electronic states (of 2 B 2 and 2 A 1 symmetry). Furthermore, the barrier for H-atom migration of CH3OCHO 3 OCHO to form the carbene (CH3OCOH) 3 OCOH) is similar to that for the direct 4-center elimination process leading to CH2O 2 O + CH2O 2 O characterized in prior literature studies. Radical and molecular pathways to CH3 3 + HOCO and CH4 4 + CO2 2 can also be facilitated from this carbene. Master equation calculations were performed to characterize the competition between the various molecular and radical processes on this more elaborate CH3OCHO 3 OCHO PES. The results of the present theoretical analyses were used to resolve outstanding questions on the role of secondary radical- initiated reactions in characterizing prior literature experimental studies.

Chemical Kinetics↗
DOE OSTI2024

Analytical Tools to Assess Polymer Biodegradation: A Critical Review and Recommendations

Many petroleum-derived plastic materials are highly recalcitrant and persistent in the environment, posing significant threats to human and ecological receptors due to their accumulation in ecosystems. In recent years, research efforts have focused on advancing biological methods for polymer degradation. Enzymatic depolymerization has emerged as particularly relevant for biobased plastic recycling, potentially scalable for industrial use. Biodegradation involves adsorption to the plastic solid surface, followed by an interfacial reaction, resulting in cleavage of bonds of polymer chains exposed on the surface. Here, widely varying substrate-specific kinetics are observed, with the polymer’s properties possessing a significant impact on the rate of this interfacial catalysis. Thus, there is a critical need for sensitive and accurate characterization of the material surface during and after interfacial depolymerization to fully understand the reaction mechanisms. Here, we provide a critical review of a range of techniques used in the analysis of material surfaces to characterize the chemical, topological, and morphological features relevant to the study of enzymatic biocatalysis, including microscopy techniques, spectroscopic techniques (e.g., X-ray diffraction analysis, Fourier transform infrared attenuated total reflectance spectroscopy, and mass spectrometry detection of analytes associated with degradation). Techniques for evaluation of surface energy and topology in their relevancy for sensitive detection of biological surface modifications are also discussed. In addition, this paper provides an overview of the strengths of these techniques and compares their performance in both sensitivity and throughput, including emerging techniques, which can be useful, particularly for the rapid analysis of the surface properties of polymeric materials in high-throughput screening of candidate biocatalysts. This research serves as a starting point in selecting and applying appropriate methodologies that provide direct evidence to the ongoing biotic degradation of polymeric materials.

Colachis, Matthew↗
DOE OSTI2025

Atomic Energy Accuracy of Neural Network Potentials: Harnessing Pretraining and Transfer Learning

Machine learning-based interatomic potentials (MLIPs) have transformed the prediction of potential energy surfaces (PESs), achieving accuracy comparable to ab initio calculations. However, atomic energy predictions, often assumed to lack physical meaning, remain underexplored. In this study, we demonstrate that inaccuracies in atomic energy predictions reduce the robustness and transferability of Neural Network Potentials (NNPs) and atomic energy error can be masked in total energy predictions due to error cancellation. Here, we validate this finding using challenging configurations involving deformation and failure under tensile loading. By pretraining atomic energy predictions using empirical potentials and applying transfer learning with density functional theory (DFT) data, we achieve notable improvements in the accuracy of total energy, forces, and stress predictions. Furthermore, this approach enhances the robustness and transferability of NNPs, emphasizing the importance of atomic energy predictions in developing high-quality and reliable MLIPs.

Active Learning↗
DOE OSTI2024

The Role of Non-Local Effects on Surface Sensible Heat Flux Under Different Types of Thermal Structures Over the Arctic Sea-Ice Surface

The effects of atmospheric thermal structure on the surface energy flux are poorly understood over the Arctic sea-ice surface. Here, we explore the mechanism of sensible heat exchange under different types of thermal structures over the Arctic sea-ice surface by using data collected during the Multidisciplinary drifting Observatory for the Study of Arctic Climate expedition. The quadrant analysis indicates that strong surface temperature inversions below 100 m enhance non-local effects on the positive (upward) sensible heat flux ($\overline{w'θ'}$) through entrainment of large eddies from the convective boundary layer aloft. However, strong surface inversions restrict the contributions of large eddies to the negative (downward) $\overline{w'θ'}$ due to intensified surface stability. By inspecting the existing parameterization schemes, we found that the European Center for Medium-Range Weather Forecasts Integrated Forecasting System scheme fails to predict the impacts of non-local processes on the positive $\overline{w'θ'}$, and an adjustment term to correct the bias of parameterized $\overline{w'θ'}$ is proposed.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2007

Dynamics of Nanoscale Grain-Boundary Decohesion in Aluminum by Molecular-Dynamics Simulation

The dynamics and energetics of intergranular crack growth along a flat grain boundary in aluminum is studied by a molecular-dynamics simulation model for crack propagation under steady-state conditions. Using the ability of the molecular-dynamics simulation to identify atoms involved in different atomistic mechanisms, it was possible to identify the energy contribution of different processes taking place during crack growth. The energy contributions were divided as: elastic energy, defined as the potential energy of the atoms in fcc crystallographic state; and plastically stored energy, the energy of stacking faults and twin boundaries; grain-boundary and surface energy. In addition, monitoring the amount of heat exchange with the molecular-dynamics thermostat gives the energy dissipated as heat in the system. The energetic analysis indicates that the majority of energy in a fast growing crack is dissipated as heat. This dissipation increases linearly at low speed, and faster than linear at speeds approaching 1/3 the Rayleigh wave speed when the crack tip becomes dynamically unstable producing periodic dislocation bursts until the crack is blunted.

Yamakov, V.↗
NASA NTRS2012

Synthesis, Characterization, Topographical Modification, and Surface Properties of Copoly(Imide Siloxane)s

Novel copoly(imide siloxane)s were synthesized from commercially available aminopropyl terminated siloxane oligomers, aromatic dianhydrides, and diamines. This synthetic approach produced copolymers with well-defined siloxane blocks linked with imide units in a random fashion. The copoly(amide acid)s were characterized by solution viscosity and subsequently used to cast thin films followed by thermal imidization in an inert atmosphere. Thin films were characterized using contact angle goniometry, attenuated total reflection Fourier transform infrared spectroscopy, confocal and optical microscopy, and tensile testing. Adhesion of micronsized particles was determined quantitatively using a sonication device. The polydimethylsiloxane (PDMS) moieties lowered the copolymer surface energy due to migration of siloxane moieties to the film s surface, resulting in a notable reduction in particle adhesion. A further reduction in particle adhesion was achieved by introducing topographical features on a scale of several to tens of microns by a laser ablation technique.

Wohl, Christopher J.↗
NASA NTRS2012

Assimilation of Passive and Active Microwave Soil Moisture Retrievals

Root-zone soil moisture is an important control over the partition of land surface energy and moisture, and the assimilation of remotely sensed near-surface soil moisture has been shown to improve model profile soil moisture [1]. To date, efforts to assimilate remotely sensed near-surface soil moisture at large scales have focused on soil moisture derived from the passive microwave Advanced Microwave Scanning Radiometer (AMSR-E) and the active Advanced Scatterometer (ASCAT; together with its predecessor on the European Remote Sensing satellites (ERS. The assimilation of passive and active microwave soil moisture observations has not yet been directly compared, and so this study compares the impact of assimilating ASCAT and AMSR-E soil moisture data, both separately and together. Since the soil moisture retrieval skill from active and passive microwave data is thought to differ according to surface characteristics [2], the impact of each assimilation on the model soil moisture skill is assessed according to land cover type, by comparison to in situ soil moisture observations.

Draper, C. S.↗
NASA NTRS2019

Cloud Influence on ERA5 and AMPS Surface Downwelling Longwave Radiation Biases in West Antarctica

The surface downwelling longwave radiation component (LW[down arrow]) is crucial for the determination of the surface energy budget and has significant implications for the resilience of ice surfaces in the polar regions. Accurate model evaluation of this radiation component requires knowledge about the phase, vertical distribution, and associated temperature of water in the atmosphere, all of which control the LW[down arrow] signal measured at the surface. In this study, we examine the LW[down arrow] model errors found in the Antarctic Mesoscale Prediction System (AMPS) operational forecast model and the ERA5 reanalysis model relative to observations from the AWARE campaign at McMurdo Station and the West Antarctic Ice Sheet (WAIS) Divide. The errors are calculated separately for observed clear-sky conditions, ice-cloud occurrences, and liquid-bearing cloud layer (LBCL) occurrences. The analysis results show a tendency in both models at each site to underestimate the LW[down arrow] during clear sky conditions, high error variability (standard deviations > 20 W/m[exp2]) during any type of cloud occurrence, and negative LW biases when LBCLs are observed (bias magnitudes > 15 W/m[exp2] in tenuous LBCL cases; > 43 W/m[exp2] in optically thick/opaque LBCLs instances). We suggest that a generally dry and liquid-deficient atmosphere responsible for the identified LW[down arrow] biases in both models is the result of excessive ice formation and growth, which could stem from model initial and lateral boundary conditions, microphysics scheme, aerosol representation, and/or limited vertical resolution.

Israel Silber↗
NASA NTRSDate not supplied

Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning

The ability to perform ab initio molecular dynamics simulations using potential energy surfaces provided by quantum computers would open the door to virtually exact dynamics for a variety of chemical and biochemical systems, with impacts on catalysis and biophysics. Nonetheless, performing molecular dynamics on surfaces produced by quantum hardware has been hampered by the noisy energies typically produced by quantum computers and challenges associated with computing gradients and scaling to large systems interest. A recent set of advances in machine learning, known as transfer learning, provides a new path forward for molecular dynamics simulations on quantum hardware. Transfer learning offers a workaround, where one first trains models on larger, less accurate classical datasets and then refines them on smaller, more accurate quantum datasets. We explore this approach by training machine learning models to predict a molecule's potential energy based on its geometric structure using Behler-Parrinello neural networks. When successfully trained, the model enables energy gradient predictions necessary for dynamic simulations. To reduce the quantum resources needed, the model is initially trained with data derived from classical density functional theory and subsequently refined with a smaller dataset obtained from a variational quantum eigensolver optimization of the unitary coupled cluster ansatz. We show that this approach significantly reduces the size of the needed quantum training dataset while capturing the high accuracies needed within quantum chemistry simulations. The success of this two-step training method opens more opportunities to apply machine learning models on quantum data, a significant stride towards efficient quantum-classical hybrid computational models.

quantum computing↗
NASA NTRS1994

Contrasting conditions of surface water balance in wet years and dry years as a possible land surface-atmosphere feedback mechanism in the West African Sahel

The climate of West Africa, in particular the Sahel, is characterized by multiyear persistence of anomalously wet or dry conditions. Its Southern Hemisphere counterpart, the Kalahari, lacks the persistence that is evident in the Sahel even though both regions are subject to similar large-scale forcing. It has been suggested that land surface-atmosphere feedback contributes to this persistence and to the severity of drought. In this study, surface energy and water balance are quantified for nine stations along a latitudinal transect that extends from the Sahara to the Guinea coast. In the wetter regions of West Africa, the difference between wet and dry years is primarily reflected in the magnitude of runoff. For the Sahel and drier locations, evapotranspiration and soil moisture are more sensitive to rainfall anomalies. The increase in evapotranspiration, and hence latent heating, over the Sahel in wet years alters the thermal structure and gradients of the overlying atmosphere and thus the strength of the African easterly jet (AEJ) at 700 mb. The difference between dry and wet Augusts corresponds to a decrease in magnitude of the AEJ at 15 deg N on the order of 2.6 m/s, which is consistent with previous studies of observed winds. Spatial patterns were also developed for surface water balance parameters for both West Africa and southern Africa. Over southern Africa, the patterns are not as spatially homogeneous as those over West Africa and are lower in magnitude, thus supporting the suggestion that the persistence of rainfall anomalies in the Sahel might be due, at least in part, to land-atmosphere feedback, and that the absence of such persistence in the Kalahari is a consequence of less significant changes in surface water and energy balance.

Lare, A. R.↗
NASA NTRS1991

Triton's global heat budget

Internal heat flow from radioactive decay in Triton's interior along with absorbed thermal energy from Neptune total 5 to 20 percent of the insolation absorbed by Triton, thus comprising a significant fraction of Triton's surface energy balance. These additional energy inputs can raise Triton's surface temperature between approx. 0.5 to 1.5 K above that possible with absorbed sunlight alone, resulting in a factor of approx. 1.5 to 2.5 increase in Triton's basal atmospheric pressure. If Triton's internal heatflow is concentrated in some areas, as is likely, local effects such as enhanced sublimation with subsequent modification of albedo could be quite large. Furthermore, indications of recent albedo change on Triton suggest that Triton's surface temperature and pressure may not now be in steady state, further suggesting that atmospheric pressure on Triton was as much as 10 times higher in the recent past.

Brown, R. H.↗
NASA NTRS1991

Triton's global heat budget

Internal heat flow from radioactive decay in Triton's interior along with absorbed thermal energy from Neptune total 5 to 20 percent of the isolation absorbed by Triton, thus comprising a significant fraction of Triton's surface energy balance. These additional energy inputs can raise Triton's surface temperature between about 0.5 and 1.5 K above that possible with absorbed sunlight alone, resulting in an increase of about a factor of about 1.5 to 2.5 in Triton's basal atmospheric pressure. If Triton's internal heat flow is concentrated in some areas, as is likely, local effects such as enhanced sublimation with subsequent modification of albedo could be quite large. Furthermore, indications of recent global albedo change on Triton suggest that Triton's surface temperature and pressure may not now be in steady state, further suggesting that atmospheric pressure on Triton was as much as ten times higher in the recent past.

Brown, R. H.↗
DOE OSTI2023

A first-principles machine-learning force field for heterogeneous ice nucleation on microcline feldspar

The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water at deeply supercooled conditions, the presence of foreign particles can aid ice formation at much warmer temperatures. Over the past decade, experiments have highlighted the remarkable efficiency of feldspar minerals as ice nuclei compared to other particles present in the atmosphere. However, the exact mechanism of ice formation on feldspar surfaces has yet to be fully understood. Here, we develop a first-principles machine-learning model for the potential energy surface aimed at studying ice nucleation at microcline feldspar surfaces. The model is able to reproduce with high-fidelity the energies and forces derived from density-functional theory (DFT) based on the SCAN exchange and correlation functional. Our training set includes configurations of bulk supercooled water, hexagonal and cubic ice, microcline, and fully-hydroxylated feldspar surfaces exposed to vacuum, liquid water, and ice. In this work, we apply the machine-learning force field to study different fully-hydroxylated terminations of the (100), (010), and (001) surfaces of microcline exposed to vacuum. Our calculations suggest that terminations that do not minimize the number of broken bonds are preferred in vacuum. We also study the structure of supercooled liquid water in contact with microcline surfaces, and find that water density correlations extend up to around 10 Å from the surfaces. Finally, we show that the force field maintains a high accuracy during the simulation of ice formation at microcline surfaces, even for large systems of around 30,000 atoms. Future work will be directed towards the calculation of nucleation free energy barriers and rates using the force field developed herein, and understanding the role of different microcline surfaces on ice nucleation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloy

Abstract The majority of computational catalyst design focuses on the screening of material components and alloy composition to optimize selectivity and activity for a given reaction. However, predicting the metastability of the alloy catalyst surface at realistic operating conditions requires an extensive sampling of possible surface reconstructions and their associated kinetic pathways. We present CatGym, a deep reinforcement learning (DRL) environment for predicting the thermal surface reconstruction pathways and their associated kinetic barriers in crystalline solids under reaction conditions. The DRL agent iteratively changes the positions of atoms in the near-surface region to generate kinetic pathways to accessible local minima involving changes in the surface compositions. We showcase our agent by predicting the surface reconstruction pathways of a ternary Ni 3 Pd 3 Au 2 (111) alloy catalyst. Our results show that the DRL agent can not only explore more diverse surface compositions than the conventional minima hopping method, but also generate the kinetic surface reconstruction pathways. We further demonstrate that the kinetic pathway to a global minimum energy surface composition and its associated transition state predicted by our agent is in good agreement with the minimum energy path predicted by nudged elastic band calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Sub-melt nanosecond pulsed-laser induced densification and strain-field relaxation in single-crystal diamond

Dislocations and polishing-induced defect networks in synthetic diamond introduce local strain fields and broaden Raman features, limiting performance in optical, thermal, and electronic applications. Laser annealing is emerging as a promising approach to repair surface and near-surface defects in diamond without entering the melt regime, yet surface densification, defect-state modification, and associated structural changes have not been well quantified. In this work, we show that sub-melt nanosecond pulsed-laser annealing (PLA) induces near-surface densification and defect-mediated strain relaxation in single-crystal Chemical Vapor Deposition (CVD) diamond. Single- and two-pulse PLA were applied, and structural evolution was quantified using co-registered ISO 25,178 white-light interferometry, depth-resolved Raman spectroscopy, and cross-sectional STEM with geometric phase analysis (GPA). Across a 5 × 6 grid (n = 30), responsive regions exhibit large reductions in local slope (Sdq 45–65%), developed area (Sdr 60–90%), height spread (Sp, Sz 30–65%), void volume (Vv 57–60%), and roughness amplitude (Sa, Sq 48–57%), consistent with densification of ∼4–6.5 nm. Raman profiling shows narrowing of the diamond line and improved spectral uniformity to depths of ∼2–3 μm. Given that the Raman probing depth significantly exceeds the densified layer thickness, this response is interpreted as consistent with long-range strain-field redistribution originating from the near-surface region. STEM-GPA strain maps further support this interpretation, showing smoother strain fields, suppressed hotspots, and redistribution of localized strain concentrations following PLA. These results are consistent with defect-mediated strain relaxation and densification-driven modification of the near-surface energy state. The approach provides a scalable pathway for improving near-surface structural quality in diamond relevant to electronic, photonic, and quantum applications.

Areal surface metrology (ISO 25,178)↗
DOE OSTI2023

Atomic autoionization in the photo-dissociation of super-excited deuterated water molecules fragmenting into D + + O + + D

We present the relaxation dynamics of deuterated water molecules via autoionization, initiated by the absorption of a 61 eV photon, producing the very rare D + + O + + D breakup channel. We employ the COLd target recoil ion momentum spectroscopy method to measure the 3D momenta of the ionic fragments and emitted electrons from the dissociating molecule in coincidence. We interpret the results using the potential energy surfaces extracted from multi-reference configuration interaction calculations. The measured particle energy distributions can be related to a super-excited monocationic state located above the double ionization threshold of D 2 O. The autoionized electron energy shows a sharp distribution centered around 0.5 eV, which is a signature of the atomic oxygen autoionization occurring in the direct and sequential dissociation processes of D 2 O + * at a large internuclear distance. In this way, an O + radical fragment and a low-energy electron are created, both of which can trigger secondary reactions in their environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗