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

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Numerical case study of the aerosol–cloud interactions in warm boundary layer clouds over the eastern North Atlantic with an interactive chemistry module

The presence of warm boundary layer stratiform clouds over the eastern North Atlantic (ENA) region is commonly influenced by the Azores High, especially during the summer season. To investigate comprehensive aerosol–cloud interactions, this study employs the Weather Research and Forecasting model coupled with a chemistry component (WRF-Chem), incorporating aerosol chemical components that are relevant to the formation of cloud condensation nuclei (CCN) and accounting for aerosol spatiotemporal variation. This study focuses on aerosol indirect effects, particularly the long-range transport of aerosols, in the ENA region under three different weather regimes: a ridge with a surface high-pressure system, a post-trough with a surface high-pressure system, and a weak trough. The WRF-Chem simulations conducted at a near-large-eddy scale offer valuable insights into the model's performance, especially in terms of its ability to use high spatial resolution to capture mesoscale cloud features across various weather regimes. Our result shows that introducing 5 times more aerosols to either non-precipitating or precipitating clouds significantly increases ambient CCN numbers, resulting in, to varying degrees, higher liquid water path (LWP) values. The substantial aerosol–cloud interaction especially occurs in the precipitating clouds and demonstrates the susceptibility of the LWP to changes in CCN under different regimes. Conversely, thin, non-rain clouds at the edges of a cloud system are prone to evaporation, exhibiting an aerosol drying effect. The aerosols released during this process transition back to the accumulation mode, facilitating future activation. This dynamic behavior is not adequately represented in prescribed-aerosol simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

A weighted shifted boundary method for immersed moving boundary simulations of Stokes' flow

The Shifted Boundary Method (SBM) belongs to the class of unfitted (or immersed, or embedded) finite element methods, and relies on reformulating the original boundary value problem over a surrogate (approximate) computational domain. The surrogate domain is constructed so as to avoid cut cells and the associated problematic implementation and numerical integration issues. Accuracy is maintained by modifying the original boundary conditions using Taylor expansions: hence the name of the method, that shifts the location and values of the boundary conditions. Here, in this article, we extend the SBM to the simulation of incompressible Stokes flow, by appropriately weighting its variational form with the elemental volume fraction of active fluid. This approach allows to drastically reduce spurious pressure oscillations in time, which are produced if the total volume of active fluid were to change abruptly over a time step. The proposed Weighted SBM (W-SBM) exactly preserves states of hydrostatic equilibrium, and induces small mass and momentum conservation errors, which converge as the grid is refined. This is in analogy to cutFEMs and related unfitted approaches, which rely on an affine representation of cut boundaries. We demonstrate the robustness and accuracy of the proposed method with an extensive suite of two-dimensional tests.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The effect of grain boundary yield and disconnections on grain boundary fracture strength

During high-temperature interfacial strain, e.g., creep or sintering, grain boundaries will sample non-equilibrium states associated with the non-equilibrium disconnections that mediate strain. This work tests the hypothesis that those non-equilibrium states should affect the mechanical properties of the grain boundary. High-temperature bicrystal tensile strain experiments performed on Sc-doped ZrO 2 as a function of strain rate enable the observation of fracture before and after grain boundary yield. Yielded boundaries exhibit a median fracture strength ≈ 50 % lower than those that did not yield. Molecular dynamics simulations performed on boundaries with and without interstitial-type disconnection loops indicate that the presence of those loops reduce the failure stress.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Simulating hindered grain boundary diffusion using the smoothed boundary method

Abstract Grain boundaries can greatly affect the transport properties of polycrystalline materials, particularly when the grain size approaches the nanoscale. While grain boundaries often enhance diffusion by providing a fast pathway for chemical transport, some material systems, such as those of solid oxide fuel cells and battery cathode particles, exhibit the opposite behavior, where grain boundaries act to hinder diffusion. To facilitate the study of systems with hindered grain boundary diffusion, we propose a model that utilizes the smoothed boundary method to simulate the dynamic concentration evolution in polycrystalline systems. The model employs domain parameters with diffuse interfaces to describe the grains, thereby enabling solutions with explicit consideration of their complex geometries. The intrinsic error arising from the diffuse interface approach employed in our proposed model is explored by comparing the results against a sharp interface model for a variety of parameter sets. Finally, two case studies are considered to demonstrate potential applications of the model. First, a nanocrystalline yttria-stabilized zirconia solid oxide fuel cell system is investigated, and the effective diffusivities are extracted from the simulation results and are compared to the values obtained through mean-field approximations. Second, the concentration evolution during lithiation of a polycrystalline battery cathode particle is simulated to demonstrate the method’s capability.

Materials Science↗
DOE OSTI2024

Weak boundary conditions for Lagrangian shock hydrodynamics: A high-order finite element implementation on curved boundaries

Here, we propose a new Nitsche-type approach for weak enforcement of normal velocity boundary conditions for a Lagrangian discretization of the compressible shock-hydrodynamics equations using high-order finite elements on curved boundaries. Specifically, the variational formulation is appropriately modified to enforce free-slip wall boundary conditions, without perturbing the structure of the function spaces used to represent the solution, with a considerable simplification with respect to traditional approaches. Total energy is conserved and the resulting mass matrices are constant in time. The robustness and accuracy of the proposed method are validated with an extensive set of tests involving nontrivial curved boundaries.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Remote sensing of planetary boundary layer from ground and space: Structure, thermodynamics, and boundary layer clouds

The planetary boundary layer (PBL) is a critical interface between Earth's surface and atmosphere, influencing atmospheric convection, weather patterns, and air quality. Recognized by the 2017 National Academies of Sciences, Engineering, and Medicine Earth Science Decadal Survey as an Incubation Targeted Observable, high-quality and effective observation of the PBL has become a priority. This paper reviews surface-based and satellite remote sensing techniques for characterizing PBL features, including PBL height (PBLH), boundary layer thermodynamics, turbulence, and boundary layer clouds (BLCs). These elements are treated as interconnected aspects of the PBL system, while recognizing that different instruments retrieve different physical manifestations of the PBL. The review summarizes recent advances and limitations in Micro-Pulse Lidar (MPL), Doppler lidar, Raman lidar, Differential Absorption Lidar (DIAL), ceilometers, wind profilers, GNSS Radio Occultation, radar, and hyperspectral sounders. These observations help trace dynamic processes within the PBL and link PBL structure to broader weather and climate processes. The review also highlights persistent observational gaps over oceans, remote land, and polar regions, where continuous surface-based profiling is sparse. By comparing instrument capabilities, practical limitations, and interpretation issues, this review emphasizes the need for integrated remote sensing approaches and careful definition of the retrieved PBL quantities.

Boundary layer clouds↗
DOE OSTI2025

Marine Boundary Layer Cloud Boundaries and Phase Estimation Using Airborne Radar and In Situ Measurements During the SOCRATES Campaign over Southern Ocean

The Southern Ocean Clouds, Radiation, Aerosol Transport Experimental Study (SOCRATES) was an aircraft-based campaign (15 January–26 February 2018) that deployed in situ probes and remote sensors to investigate low-level clouds over the Southern Ocean (SO). A novel methodology was developed to identify cloud boundaries and classify cloud phases in single-layer, low-level marine boundary layer (MBL) clouds below 3 km using the HIAPER Cloud Radar (HCR) and in situ measurements. The cloud base and top heights derived from HCR reflectivity, Doppler velocity, and spectrum width measurements agreed well with corresponding lidar-based and in situ estimates of cloud boundaries, with mean differences below 100 m. A liquid water content–reflectivity (LWC-Z) relationship, LWC = 0.70Z0.29, was derived to retrieve the LWC and liquid water path (LWP) from HCR profiles. The cloud phase was classified using HCR measurements, temperature, and LWP, yielding 40.6% liquid, 18.3% mixed-phase, and 5.1% ice samples, along with drizzle (29.1%), rain (3.2%), and snow (3.7%) for drizzling cloud cases. The classification algorithm demonstrates good consistency with established methods. This study provides a framework for the boundary and phase detection of MBL clouds, offering insights into SO cloud microphysics and supporting future efforts in satellite retrievals and climate model evaluation.

MBL clouds over Southern Ocean↗
DOE OSTI2025

Quasiaperiodic grain boundary phases of Σ⁢5 tilt grain boundaries in refractory metals

We report ground-state structures and phase transitions in Σ⁢5⁢[001] tilt grain boundaries (GBs) in body-centered-cubic (bcc) refractory metals Nb, Ta, Mo, and W. Σ⁢5 tilt GBs have been extensively investigated over the past several decades, with their ground-state structure—composed of kite-shaped structural units—previously thought to be well understood. By performing a rigorous GB structure search that optimizes the number of atoms in the boundary core, we predict different quasiaperiodic “split kite” phases analogous to those previously found in GBs in face-centered-cubic metals. Furthermore, our results suggest that complex aperiodic phases of GBs appear to be a general phenomenon, as validated through density functional theory calculations. Moreover, the atoms in the split kite phase demonstrate distinct collective diffusion dynamics. Phase-contrast image simulations of split kites show better agreement with experimental observations, offering an alternative explanation for previous microscopy results and motivating future atomically resolved imaging of the GB structure.

Body-centered cubic↗
DOE OSTI2025

Investigation of Isobaric Mixing as a Mechanism for Boundary‐Layer Cloud Formation

This study investigates the potential role of isobaric mixing in the formation of marine boundary layer clouds. Cloud formation theory emphasizes uplift and adiabatic cooling, but recent observations support the existence of small clouds forming at various altitudes, even below the lifting condensation level. Isobaric mixing of air with different thermodynamic properties can generate localized supersaturation. A Gaussian mixing model is employed to simulate this process, considering the correlation between temperature and water vapor. Cloud droplet size distributions from aircraft measurements show a persistent and prominent mode of small droplets at 9 m, and the size of this mode compares favorably with predictions from the model. The results suggests that isobaric mixing plausibly contributes to the formation of clouds, particularly those observed at multiple altitudes with narrow droplet size distributions. This finding highlights the importance of considering isobaric mixing processes in understanding and modeling cloud formation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Physicochemical and Molecular Insights into the Boundary Layer and Free Troposphere Aerosol Interactions over the Southern Great Plains

Ambient aerosols’ vertical profiles are critical for evaluating the role of aerosols in atmospheric chemistry and radiative transfer, but limited data on these profiles hinders our ability to fully assess their impact on the Earth's radiative balance. Here, in this study, we investigated the size-, time-, and altitude resolved composition of individual particles and bulk molecular composition of particle samples collected by an uncrewed aerial system–ArcticShark over the Southern Great Plains. Single particle microanalysis shows that, the free tropospheric (FT) samples are dominated (56-66%) by carbonaceous sulfate particles, while boundary layer (BL) samples are dominated (57-74%) by carbonaceous particles. Back trajectory simulations suggest that FT particles are likely influenced by long-range transport and have undergone aqueous-phase processing. Conversely, in-situ size distribution data shows evidence of particle growth in the upper BL and just below the FT. This observation may indicate vertical transport of particles from an elevated aerosol layer in the FT, possibly linked to a new particle formation event. This observation is further supported by high resolution molecular composition data, which reveals particle volatility increasing with increasing size, which aligns with the growth event. This study aids in fundamental understanding of the compositional and molecular specificity of vertically resolved organic aerosols to provide insights into particle size evolution for future atmospheric models.

ArcticShark↗
DOE OSTI2024

62°S Witnesses the Transition of Boundary Layer Marine Aerosol Pattern Over the Southern Ocean (50°S–68°S, 63°E– 150°E) During the Spring and Summer: Results From MARCUS (I)

The Atmospheric Radiation Measurement Mobile Facility-2 was installed onboard the research vessel Aurora Australis to measure aerosol properties during the 2017-2018 Measurement of Aerosols, Radiation, and CloUds over the pristine Southern ocean (MARCUS) Experiment, providing unique data on aerosols latitudinal and seasonal variation, including south of 60 degrees S where previous observations are scarce. Data from a Cloud Condensation Nuclei (CCN) counter and Ultra-High-Sensitivity Aerosol Spectrometer show that both the number concentration (N-CCN) and size distribution of CCN-active aerosols, with diameters (D) between 60 nm < D < 1,000 nm are different over the North Southern Ocean (NSO) (50 degrees S-60 degrees S) and the South Southern Ocean (SSO) (62 degrees S-68 degrees S). The average NSO N-CCN at 0.2% and 0.5% supersaturation were 28% and 49% less than that over the SSO. This increase of CCN over the SSO is caused by the increase of aerosols with 60 nm < D < 200 nm, consistent with calculations of Aerosol Scattering Angstrom Exponents derived from a nephelometer. Aerosol hygroscopicity growth factor measured by the Hygroscopic Tandem Differential Mobility Analyzer stayed close to 1.41 for aerosols with 50 nm < D < 250 nm over the SSO, but increased from 1.30 to 1.67 over the NSO, indicating different chemical compositions. Both CCN and Ice Nucleating Particles (INPs) showed a stronger variation with season than with latitude. The variation of heat-labile and presumably proteinacous INPs suggests an increase of ice nucleating-active microbes in summer.

Niu, Qing↗
DOE OSTI2025

Reaching the prolate-oblate boundary at 𝑁=116 via first fragmentation of a 198 Pt beam: Sharp transition to triaxiality in 189 Ta

High-spin isomers in very-neutron-rich 𝐴≈190 Hf-Ta-W nuclei were populated via the pioneering fragmentation of a 198 Pt primary beam at the National Superconducting Cyclotron Laboratory. The nuclei were implanted in a Si detector stack surrounded by the Gamma-Ray Energy Tracking In-beam Nuclear Array (GRETINA) to detect delayed 𝛾 rays, providing first level schemes using 𝛾−𝛾 coincidence data from isomeric decays in this previously inaccessible region of the nuclear chart. Here, a sudden transition to a strong triaxial shape is observed in the very-neutron-rich 189 Ta (𝑁 = 116) nucleus from axially prolate shapes in lighter Ta isotopes, providing a critical experimental benchmark for competing theoretical predictions of nuclear-shape evolution.

150 ≤ A ≤ 189↗
DOE OSTI2026

Non-conformal interface-cohesive modeling with the shifted boundary method

The accurate simulation of boundary- and interface-dominated problems on complex geometries remains challenging when boundary- or interface-fitted meshes are difficult to generate, particularly for curved boundaries, polycrystalline microstructures, and dense interface networks. The Shifted Boundary Method (SBM) alleviates this meshing burden by shifting the enforcement of boundary conditions from the true boundary to a nearby surrogate boundary and recovering the effect of the true boundary through geometric correction terms, thereby enabling standard finite element spaces on non-boundary-fitted meshes. In this report, we develop a general shiftedboundary and shifted-interface framework within the open-source MOOSE framework. We first present a general SBM implementation for complex geometries on non-boundary-fitted meshes. We then adopt the Shifted Interface Method (SIM) for internal interfaces and develop a unified shifted-interface treatment in which the interface law is enforced on a surrogate interface and the effect of the true interface is recovered through shifted jumps, fluxes, and tractions. This perspective brings scalar thermal-contact and vector-valued cohesive-zone mechanics into a single framework, the latter realized as the Shifted Cohesive Zone Method (SCZM) and coupled with history-dependent constitutive models from NEML2. We further extend the MOOSE mesh infrastructure to support cohesive-zone calculations on distributed meshes. The framework is verified and demonstrated through three progressive studies: Poisson’s equation on a smoothed starshaped domain, a manufactured thermal-contact problem on a non-interface-fitted mesh, and a two-dimensional polycrystalline representative volume element combining crystal plasticity with cohesive grain-boundary interfaces. Across these studies, the shifted formulations reproduce boundary- and interface-fitted reference solutions with high fidelity, indicating that the proposed framework provides an accurate and efficient route to boundary- and interface-dominated simulations on arbitrary geometries without requiring fitted meshes.

Yang, Cheng-Hau↗