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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
DOE OSTI2018

In Situ Analysis of Solvent and Additive Effects on Film Morphology Evolution in Spin-Cast Small-Molecule and Polymer Photovoltaic Materials

To elucidate the details of film morphology/order evolution during spin-coating, solvent and additive effects are systematically investigated for three representative organic solar cell (OSC) active layer materials using combined in situ grazing incidence wide angle x-ray scattering (GIWAXS) and optical reflectance. Two archetypical semiconducting donor (p-type) polymers, P3HT and PTB7, and semiconducting donor small-molecule, p-DTS(FBTTh 2 ) 2 are studied using three neat solvents (chloroform, chlorobenzene, 1,2-dichlorobenzene) and four processing additives (1-chloronaphthalene, diphenyl ether, 1,8-diiodooctane, and 1,6-diiodohexane). In situ GIWAXS identifies several trends: 1) for neat solvents, rapid crystallization occurs that risks kinetically locking the material into multiple crystal structures or crystalline orientations; and 2) for solvent + additive processed films, morphology evolution involves sequential transformations on timescales ranging from seconds to hours, with key divergences dependent on additive/semiconductor molecular interactions. When π-planes dominate the additive/semiconductor interactions, both polymers and small molecule films follow similar evolutions, completing in 1–5 min. When side chains dominate the additive/semiconductor interactions, polymer film maturation times are up to 9 h, while initial crystallization times <10 s are observed for small-molecule films. In conclusion, this study offers guiding information on OSC donor intermediate morphologies, evolution timescales, and divergent evolutions that can inform OSC manufacture.

25 ENERGY STORAGE↗
DOE OSTI2024

Real‐Time Observation of Slowed Charge Density Wave Dynamics in Thinned 1T‐TaS 2

Abstract Transient electrical pulsing is used to investigate the slowed charge density wave (CDW) kinetics of 1T‐TaS 2 . These measurements distinguish a fast response of the material, consistent with the onset of self‐heating, from much slower transients that occur on timescales orders of magnitude longer than this. The latter variations appear consistent with slow configurational changes in the CDW, which, due to the thin nature of the 1T‐TaS 2 , can be distinguished from the much faster dynamics of Joule heating. Experiments in which the cooling of the material is interrupted, demonstrate the possibility of “programming” it in different, strongly nonequilibrium, CDW phases. Collectively, the results point to the existence of a complex free‐energy space for the thinned material, whose multi‐valley structure and hidden metastable states govern the resulting thermal and field‐driven dynamics. Crucially, this work demonstrates that while the CDW dynamics in this material may have a thermal character, the timescales associated with these motions can be very different from those on which self‐heating occurs. This discovery will be important for efforts to implement active devices that utilize the CDW states of thinned 1T‐TaS 2 .

Yin, Shenchu↗
DOE OSTI2025

Millisecond Phase Transition Kinetics of Lyotropic Liquid Crystalline Nanoparticles Observed by Time‐Resolved Small Angle X‐ray Solution Scattering

This study investigates the dynamic behavior of lyotropic liquid crystal nanoparticles (LCNPs), which are widely recognized for their applications in drug delivery. By employing nanosecond near‐infrared laser pulse‐induced temperature jump (T‐jump) and time‐resolved X‐ray solution scattering, the structural dynamics of phase transitions in phytantriol‐based cubosomes and hexosomes are revealed. Both cubosome and hexosome LCNPs undergo phase transitions into noncrystalline phases at high temperatures. Their phase transition kinetics, occurring within milliseconds (ms) and involving one intermediate structure, are captured. Additionally, the reverse self‐assembly processes of LCNPs were observed, occurring on the timescale of a few hundred ms. To our knowledge, this is the first observation of LCNP T‐jump induced phase transitions on the ms timescale and their reverse self‐assembly. These findings provide valuable insights into the LCNP phase transition processes, with potential implications for drug delivery applications.

Chemistry↗
DOE OSTI2026

Long‐term growth and persistence of granitic inselbergs in a semi‐arid cratonic landscape

Granitic inselbergs are enduring landforms that punctuate planation surfaces in tectonically stable settings, yet the mechanisms and timescales of their persistence remain debated. Here, in this study, we present a multinuclide cosmogenic dataset ( 10 Be, 26 Al and 21 Ne) from bedrock, fluvial sediments and planation surfaces in the semi-arid Central Ceará Domain, north-eastern Brazil, to quantify denudation rates and reconstruct the long-term dynamics of residual relief formation. This triple-nuclide approach enables independent validation of denudation contrasts and long-term exposure histories, providing quantitative constraints on inselberg evolution that a single-nuclide approach could not resolve. Bedrock denudation rates (1–4 m Myr −1 ) are systematically lower than basin-wide rates (8–14 m Myr −1 ), revealing a regional pattern of vertical differential denudation. When combined with summit elevations and surface exposure ages of up to 5 Myr, these contrasts suggest that cumulative relief growth has been operating over timescales of tens of millions of years (1–57 Myr). Morphological and structural observations further indicate localized mass wasting and heterogeneous erosion styles, modulated by rock fabric and joint density. Cosmogenic nuclide inventories in detrital sediments reveal partial reworking from older sediment stocks, including surface pebbles with exposure ages up to 5 Myr, which record multistage of burial and re-exposure histories and reflect episodic remobilization in low-connectivity, semi-arid catchments. Rather than static relicts of ancient surfaces, inselbergs in this cratonic setting emerge as dynamic landforms actively sustained by slow but persistent differential denudation. These results provide new constraints on long-term cratonic landscape evolution and underscore the interplay between lithological resistance, structural inheritance and sediment transfer processes in sustaining topographic relief. They also call for a critical reassessment of classical inselberg models, suggesting that hybrid mechanisms, rather than single-process paradigms, more accurately capture the complexity of residual landform development in cratonic interiors.

Cosmogenic nuclides↗
DOE OSTI2019

Conformational analysis of diols: Role of the linker on the relative orientation of hydroxyl groups

The conformational flexibility of three covalently linked alcohol dimers, composed of xanthenol units and diphenyl ether (DPE(OH) 2 ), 9,9-dimethylxanthene (XAN(OH) 2 ), or biphenyl (BP(OH) 2 ) linkers was studied. The relative orientation of the two alcohol units (In-In, In-Out, and Out-Out conformers) in the model compounds was investigated using NMR spectroscopy, X-ray crystallography, and density functional theory (DFT) calculations. Diols containing rigid linkers, such as XAN(OH) 2 and BP(OH) 2 , favor the formation of an In-In conformer in solution, and the interconversion between different conformers was slow on the NMR timescale. Interestingly, XAN(OH) 2 adopted an In-Out conformation in the crystalline solid state, possibly due to additional intermolecular interactions. More flexible DPE(OH) 2 was found to freely interconvert on the NMR timescale. This study provides important structural information that can be utilized in catalysis, metal-ligation, and other applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Thermal Gradient Effects on Local Hotspot Ignition in 1,3,5,7‐Tetranitro‐1,3,5,7‐tetrazocane (HMX)

Understanding hotspot ignition, growth, and criticality, as well as the timescales of each, is crucial for parameterizing mesoscale and continuum‐level models that rely on a statistical understanding of hotspots. However, these models often consider hotspots to have uniform temperatures or for hotspots of a given temperature and size to always behave the same. Therefore, using molecular dynamics simulations, we assess the influence of thermal distribution effects on hotspot local ignition and time to ignition in 1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocane (HMX) nanoscale hotspots. Finally, by assessing hotspots with a gradient driven from an initial two‐temperature core–shell setup, we show that small increases in the core temperature under a constant average temperature can lead to order‐of‐magnitude effects on reaction and local ignition timescales.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Imaging Bias‐Driven Domain Wall Motion With Scanning Oscillator Piezoresponse Force Microscopy

Understanding ferroelectric domain wall dynamics at the nanoscale across a broad range of timescales requires measuring domain wall position under different applied electric fields. The success of piezoresponse force microscopy (PFM) as a tool to apply local electric fields at different positions and imaging their changing position, together with the information obtained from associated switching spectroscopies has fueled numerous studies of the dynamics of ferroelectric domains to determine the impact of intrinsic parameters such as crystalline order, defects and pinning centers, as well as boundary conditions such as environment. However, the investigation of sub-coercive reversible domain wall vibrational modes requires the development of new tools that enable visualizing domain wall motion under varying applied fields with high temporal and spatial resolution while also accounting for spurious electrostatic effects. Here, scanning oscillator piezoresponse force microscopy extends the investigation of domain wall dynamics to new regimes, providing direct visualization of domain wall position as a function of an external electric field that varies in time and location. In conclusion, this enables studying the energetics of field-driven ferroelectric domain wall motion, which is shown to obey a thermally activated flow regime in the millisecond timescale.

Piezoresponse Force Microscopy↗
DOE OSTI2019

Including operational aspects in the planning of power systems with large amounts of variable generation: A review of modeling approaches

In the past, power system planning was based on meeting the load duration curve at minimum cost. The increasing share of variable generation (VG) makes operational constraints more important in the planning problem, and there is more and more interest in considering aspects such as sufficient ramping capability, sufficient reserve procurement, power system stability, storage behavior, and the integration of other energy sectors often through demand response assets. In VG integration studies, several methods have been applied to combine the planning and operational timescales. We present a four-level categorization for the modeling methods, in order of increasing complexity: (1a) investment model only, (1b) operational model only, (2) unidirectionally soft-linked investment and operational models, (3a) bidirectionally soft-linked investment and operational models, (3b) operational model with an investment update algorithm, and (4) co-optimization of investments and operation. The review shows that using a low temporal resolution or only few representative days will not suffice in order to determine the optimal generation portfolio. In addition, considering operational effects proves to be important in order to get a more optimal generation portfolio and more realistic estimations of system costs. However, operational details appear to be less significant than the temporal representation. Furthermore, the benefits and impacts of more advanced modeling techniques on the resulting generation capacity mix significantly depend on the system properties. Thus, the choice of the model should depend on the purpose of the study as well as on system characteristics.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

Porting Adaptive Ensemble Molecular Dynamics Workflows to the Summit Supercomputer

Molecular dynamics (MD) simulations must take very small (femtosecond) integration steps in simulation-time to avoid numerical errors. Efficient use of parallel programming models and accelerators in state-of-the art MD programs now is pushing Moore’s limit for time-per-MD step. As a result, directly simulating timescales beyond milliseconds will not be attainable directly, even at exascale. However, concepts from statistical physics can be used to combine many parallel simulations to provide information about longer timescales and to adequately sample the simulation space, while preserving details about the dynamics of the system. Implementing such an approach requires a workflow program that allows adaptable steering of task assignments based on extensive statistical analysis of intermediate results. Here we report the implementation of such an adaptable workflow program to drive simulations on the Summit IBM Power System AC922, a pre-exascale supercomputer at the Oak Ridge Leadership Computing Facility (OLCF). We compare to experiences on Titan, Summit’s predecessor, report the performance of the workflow and its components, and describe the porting process. We find that using a workflow program managed by a Mongo database can provide the fault tolerance, scalable performance, task dispatch rate, and reconfigurability required for robust and portable implementation of ensemble simulations such as are used in enhanced-sampling molecular dynamics. This type of workflow generator can also be used to provide adaptive steering of ensemble simulations for other applications in addition to MD.

Ossyra, John R.↗
DOE OSTI2013

Application of High Performance Computing for Simulating the Unstable Dynamics of Dilute Spark-Ignited Combustion

In collaboration with a major automotive manufacturer, we are using computational simulations of in-cylinder combustion to understand the multi-scale nonlinear physics of the dilute stability limit. Because some key features of dilute combustion can take thousands of successive cycles to develop, the computation time involved in using complex models to simulate these effects has limited industrys ability to exploit simulations in optimizing advanced engines. We describe a novel approach for utilizing parallel computations to reveal long-timescale features of dilute combustion without the need to simulate many successive engine cycles in series. Our approach relies on carefully guided, concurrent, single-cycle simulations to create metamodels that preserve the long-timescale features of interest. We use a simplified combustion model to develop and demonstrate our strategy for adaptively guiding the concurrent simulations to generate metamodels. We next will implement this strategy with higher-fidelity, multi-scale combustion models on large computing facilities to generate more refined metamodels. The refined metamodels can then be used to accelerate engine development because of their efficiency. Similar approaches might also be used for rapidly exploring the dynamics of other complex multi-scale systems that evolve with serial dependency on time.

Finney, Charles↗
DOE OSTI2016

AMOC sensitivity to surface buoyancy fluxes: Stronger ocean meridional heat transport with a weaker volume transport?

Oceanic northward heat transport is commonly assumed to be positively correlated with the Atlantic meridional overturning circulation (AMOC). For example, in numerical "water-hosing" experiments, imposing anomalous freshwater fluxes in the northern Atlantic leads to a slow-down of the AMOC and the corresponding reduction of oceanic northward heat transport. Here, we study the sensitivity of the ocean heat and volume transports to surface heat and freshwater fluxes using a generalized stability analysis. For the sensitivity to surface freshwater fluxes, we find that, while the direct relationship between the AMOC volume and heat transports holds on shorter time scales, it can reverse on timescales longer than 500 years or so. That is, depending on the model surface boundary conditions, reduction in the AMOC volume transport can potentially lead to a stronger heat transport on long timescales, resulting from the gradual increase in ocean thermal stratification. Finally, we discuss the implications of these results for the problem of steady state (statistical equilibrium) in ocean and climate GCM as well as paleoclimate problems including millennial climate variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Identification of major moisture sources across the Mediterranean Basin

We employ a Lagrangian based moisture back trajectory method on an ensemble of four reanalysis datasets to provide a comprehensive understanding of moisture sources over the Mediterranean land region (30° N–49.5° N and 9.75° W–61.5° E) at seasonal timescales for 1980–2013 period. Using a source region between 10° S–71.35° N along the latitude and 80° W–84.88° E along the longitude that is subdivided into ten complimentary sub-regions, our analyses is able to backtrack up to > 90% of seasonal precipitation at each grid point within the target region. Our results indicate a significant role of moisture advected from the North Atlantic and Mediterranean Sea, and locally recycled moisture over the target region in shaping the spatial organization of seasonal precipitation. However, a clear east–west contrast is witnessed in determining the relative importance of each of these major moisture sources where the North Atlantic dictates the moisture supply over the western Mediterranean while moisture from Mediterranean Sea and local recycling play a key role over the eastern Mediterranean. Our analyses also demonstrate a major footprint of the North Atlantic Oscillation (NAO) on precipitation variability over the Mediterranean land as dynamic and thermodynamic anomalies during the negative phase of NAO match with those during wet years and vice versa. The findings reported here are generally consistent across the four reanalysis datasets. Overall, this study establishes the relative roles of adjacent and far-off oceanic and terrestrial evaporative sources over the Mediterranean land and should help in understanding the drivers of precipitation variability and change at varying timescales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A regional (land–ocean) comparison of the seasonal to decadal variability of the Northern Hemisphere jet stream 1871–2011

Seasonal to decadal variations in Northern Hemisphere jet stream latitude and speed over land (Eurasia, North America) and oceanic (North Atlantic, North Pacific) regions are presented for the period 1871–2011 from the Twentieth Century Reanalysis dataset. Significant regional differences are seen on seasonal to decadal timescales. Seasonally, the jet latitude range is lower over the oceans compared to land, reduced from 20° over Eurasia to 10° over the North Atlantic where the ocean meridional heat transport is greatest. The mean jet latitude range is at a minimum in winter (DJF), particularly along the western boundary of the North Pacific and North Atlantic, where the land-sea contrast and SST gradients are strongest. The 141-year trends in jet latitude and speed show differences on a regional basis. The North Atlantic has significant increasing jet latitude trends in all seasons, up to 3° in winter. Eurasia has significant increasing trends in winter and summer, however, no increase is seen across the North Pacific or North America. Jet speed shows significant increases evident in winter (up to 4.7 ms –1 ), spring and autumn over the North Atlantic, Eurasia and North America however, over the North Pacific no increase is observed. Long term trends are generally overlaid by multidecadal variability, particularly evident in the North Pacific, where 20-year variability in jet latitude and jet speed are seen, associated with the Pacific Decadal Oscillation which explains 50% of the winter variance in jet latitude since 1940. The results highlight that northern hemisphere jet variability and trends differ on a regional basis (North Atlantic, North Pacific, Eurasia and North America) on seasonal to decadal timescales, suggesting that different mechanisms are influencing the jet latitude and speed. This is important from a climate modelling perspective and for climate predictions in the near and longer term.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Changes in magma storage conditions following caldera collapse at Okataina Volcanic Center, New Zealand

Large silicic volcanic centers produce both small rhyolitic eruptions and catastrophic caldera-forming eruptions. Although changes in trace element and isotopic compositions within eruptions following caldera collapse have been observed at rhyolitic volcanic centers such as Yellowstone and Long Valley, much still remains unknown about the ways in which magma reservoirs are affected by caldera collapse. We present 238 U– 230 Th age, trace element, and Hf isotopic data from individual zircon crystals from four eruptions from the Okataina Volcanic Center, Taupo Volcanic Zone, New Zealand, in order to assess changes in trace element and isotopic composition of the reservoir following the 45-ka caldera-forming Rotoiti eruption. Our data indicate that (1) mixing of magmas derived from crustal melts and mantle melts takes place within the shallow reservoir; (2) while the basic processes of melt generation likely did not change significantly between pre- and post-caldera rhyolites, post-caldera zircons show increased trace element and isotopic heterogeneity that suggests a decrease in the degree of interconnectedness of the liquid within the reservoir following collapse; and (3) post-caldera eruptions from different vents indicate different storage times of the amalgamated melt prior to eruption. Furthermore, these data further suggest that the timescales needed to generate large volumes of eruptible melt may depend on the timescales needed to increase interconnectedness and achieve widespread homogenization throughout the reservoir.

230Th–238U↗
DOE OSTI2021

Observation of Fundamental Mechanisms in Compression-Induced Phase Transformations Using Ultrafast X-ray Diffraction

As theoretically hypothesized for several decades in group IV transition metals, we have discovered a dynamically stabilized body-centered cubic (bcc) intermediate state in Zr under uniaxial loading at sub-nanosecond timescales. Under ultrafast shock wave compression, rather than the transformation from α-Zr to the more disordered hex-3 equilibrium ω-Zr phase, in its place we find the formation of a previously unobserved nonequilibrium bcc metastable intermediate. We probe the compression-induced phase transition pathway in zirconium using time-resolved sub-picosecond x-ray diffraction analysis at the Linac Coherent Light Source. We also present molecular dynamics simulations using a potential derived from first-principles methods which independently predict this intermediate phase under ultrafast shock conditions. In contrast with experiments on longer timescale (> 10 ns) where the phase diagram alone is an adequate predictor of the crystalline structure of a material, our recent study highlights the importance of metastability and time dependence in the kinetics of phase transformations.

36 MATERIALS SCIENCE↗
DOE OSTI2019

The hierarchy of excitation lifetimes in two-dimensional Fermi gases

Momentum-conserving quasiparticle collisions in two-dimensional Fermi gases give rise to a large family of exceptionally long-lived excitation modes. The lifetimes of these modes exceed by a factor (T{sub F}∕T){sup 2}≫1 the conventional Landau Fermi-liquid lifetimes τ∼T{sub F}∕T{sup 2}. The long-lived modes have a distinct angular structure, taking the form of cosmθ and sinmθ with odd m values for a circular Fermi surface, with relaxation rate dependence on m of the form m{sup 4}logm, valid at not-too-large m. In contrast, the even-m harmonics feature conventional lifetimes with a weak m dependence. The long-time dynamics, governed by these modes, occurs at “non-Fermi-liquid” timescales, taking values as large as τ∼T{sub F}{sup 3}∕T{sup 4}. The hierarchy of timescales, short and long, leads to unusual long-time memory effects, defining an intriguing transport regime that lies between the conventional ballistic and hydrodynamic regimes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Convolutional neural networks for intra-hour solar forecasting based on sky image sequences

Accurate and timely solar forecasts play an increasingly critical role in power systems. Compared to longer forecasting timescales, very short-term solar forecasting has lagged behind in both research and practice. In this paper, we propose deep convolutional neural networks (CNNs) to provide operational intra-hour (10-minute-ahead to 60-minute-ahead) solar forecasts. We develop two CNN structures inspired by a widely-used CNN architecture. The CNNs are tailored to our solar forecasting regression tasks and rely solely on sky image sequences. Case studies based on six years of data (over 150,000 data points) demonstrate that the best CNN model has forecast skill scores of 20%-39% over the naive persistence of cloudiness benchmark, even at these very short timescales. The CNNs also have consistently superior performance when compared to shallow machine learning models with meteorological predictors, where the improvement averages around 7%. The sensitivity analyses show that the sky image length, resolution, and weather conditions have impacts on the deep learning model accuracy. In our intra-hour problem with specific setups, two sky images with a 10-minute 128 x 128 resolution yield the most accurate forecasts. Current limitations, future work, and deployment challenges and solutions are also discussed.

14 SOLAR ENERGY↗
DOE OSTI2022

Multiscale simulation of integrated energy system and electricity market interactions

Accelerating the deep decarbonization of the world's electric grids requires the coordination of complex energy systems and infrastructures across timescales from seconds to decades. Here, we present a new multiscale simulation framework that integrates process- and grid-centric modeling paradigms to better design, operate, and control integrated energy systems (IESs), which combine multiple technologies, in wholesale energy markets. Traditionally, IESs are analyzed with a process-centric paradigm such as levelized cost of electricity (LCOE) or annualized net revenue, ignoring important interactions with electricity markets. This framework explicitly models the complex interactions between an IES's bidding, scheduling, and control decisions and the energy market's clearing and settlement processes, while incorporating operational uncertainties. Through two case studies, we show the importance of understanding and quantifying complex resource-grid interactions. In case study 1, we demonstrate that optimized bidding from one resource shifts the profit distribution for all energy systems in the market. This result suggests new and more flexible IES technologies can disrupt the economics of all market participants, possibly leading to accelerated retirements of less flexible resources. Interestingly, the optimized bidding has little impact on grid-level aggregate statistics, such as total generation costs and renewable penetration rate. While aggregate modeling strategies may remain valid under some IES adoption scenarios for analysis focused on regional outcomes, direct comparisons of IES technologies at specific locations without considering these interactions may lead to misleading or incorrect conclusions. In case study 2, we consider the design and flexible operation of IESs that hybridize conventional generators with energy storage. Through a sensitivity analysis, we find that as the size of the storage system increases, the total number of start-ups for coal- and natural gas-based IESs reduced by 25% and 33.6%, and the total thermal generator ramping (i.e., mileage) reduced by 86.5% and 62.5%, respectively. This shows the primary benefit of storage may not be reduced operational costs (which do not change significantly) but fewer start-ups and less ramping, which may greatly simplify the design, operation, and control of carbon capture systems. The new modeling and optimization capabilities from this work enable the coupling of rigorous, dynamic process models with grid-level production cost models to quantitatively identify the nuanced interdependencies across these vast timescales that must be addressed to realize clean, safe, and secure energy production. Moreover, the proposed general multiscale simulation framework is applicable to all IES technologies and can be easily extended to consider other energy carriers (e.g., hydrogen, ammonia) and energy infrastructures (e.g., natural gas pipelines).

24 POWER TRANSMISSION AND DISTRIBUTION↗