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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Perfectly Matched Layers and Characteristic Boundaries in Lattice Boltzmann: Accuracy vs Cost

Artificial boundary conditions (BCs) play a ubiquitous role in numerical simulations of transport phenomena in several diverse fields, such as fluid dynamics, electromagnetism, acoustics, geophysics, and many more. They are essential for accurately capturing the behavior of physical systems whenever the simulation domain is truncated for computational efficiency purposes. Ideally, an artificial BC would allow relevant information to enter or leave the computational domain without introducing artifacts or unphysical effects. Boundary conditions designed to control spurious wave reflections are referred to as nonreflective boundary conditions (NRBCs). Another approach is given by the perfectly matched layers (PMLs), in which the computational domain is extended with multiple dampening layers, where outgoing waves are absorbed exponentially in time. Here, in this work, the definition of PML is revised in the context of the lattice Boltzmann method. The impact of adopting different types of BCs at the edge of the dampening zone is evaluated and compared, in terms of both accuracy and computational costs. It is shown that for sufficiently large buffer zones, PMLs allow stable and accurate simulations even when using a simple zeroth-order extrapolation BC. Moreover, employing PMLs in combination with NRBCs potentially offers significant gains in accuracy at a modest computational overhead, provided the parameters of the BC are properly tuned to match the properties of the underlying fluid flow.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Combustion of petroleum-based transportation fuels and their blends with biofuels: a new approach for developing surrogates and understanding the effects of blending

Accurate and versatile reaction mechanisms are necessary to simulate combustion of transportation fuels blended with biofuels for improving fuel efficiency, reducing fuel consumption and mitigating the formation and emissions of combustion products harmful to the atmosphere. This project involved a combined effort of simulation and experimentation of liquid fuel burning using a combustion configuration amenable to numerical modeling with a level of detail not previously achieved for blends of biofuels with gasoline certification and surrogate fuels. The configuration of an isolated droplet burning under conditions where gas transport arises solely from fuel evaporation was selected as the platform for experiments and numerical modeling. The spherical symmetry and one-dimensional gas transport that results enabled simulating the droplet burning process with an precedented level of detail. Processes associated with unsteady gas and liquid transport, formation of particulate and gaseous products, radiation, multicomponent phase equilibrium at the droplet surface and moving boundary effects from droplet evaporation, were incorporated in a single numerical framework. The numerical model was based on the open source code OPENSmoke++ (OS) adapted to incorporate the effects noted above. In addition to simulation, an experimental design was developed for the isolated droplet configuration to acquire the data needed for validating the numerical model. Several broad accomplishments of the project were the following: demonstrating generally excellent agreement between measured and simulated combustion parameters for the fuel blends examined that included mixtures of heptane and isobutanol as a model system, and surrogates comprised of up to seven miscible components mixed with ethanol or isobutanol as representative biofuel additives; using a new approach to validate reaction mechanisms of biofuel blends which incorporated fuel evaporation into the process along with developing an experimental design for acquiring data to compare with simulations; and showing that a wealth of information could be obtained on the combustion physics of biofuels from experiments requiring volumes on the order of only nanoliters at a time thus opening the way to evaluating biofuels synthesized by new processes early in development.

02 PETROLEUM↗
DOE OSTI2025

Quantifying Size Effects on Thermal Transport in CsPbBr 3 Nanocrystal Films

Colloidal lead halide perovskite nanocrystals (LHP NCs) are promising semiconductor materials for optoelectronic applications due to their strong quantum confinement, near-unity photoluminescence quantum yields, and tunable emission characteristics. However, their modest thermal stability remains a challenge, particularly at smaller core diameters due to enhanced phonon scattering at inorganic core-organic ligand interfaces. In this work, we directly quantify size-dependent thermal conductivity (κ) in lecithin-capped CsPbBr 3 NC thin films using a transducer-free, vibrational pump–visible probe (VPVP) spectroscopy technique. A mid-infrared pump thermally excites the ligand shell, while a broadband probe tracks transient reflectance change correlated to lattice temperature decay. Finite-element modeling of the decay dynamics yields κ values from 0.13 to 0.16 W·m –1 ·K –1 for NC films with sub-10 nm core diameter, significantly lower than those of its bulk counterpart. A steep κ suppression with decreasing NC size emphasizes the dominant role of ligand shells and boundary effects in thermal transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

High-temperature active oxidation of nanocrystalline silicon-carbide: A reactive force-field molecular dynamics study

Flexible woven SiC ceramics are prone to accelerated fiber embrittlement under high temperature oxidation in dynamic oxygen environments. The nanocrystalline structure of the constituent fibers impacts the reaction kinetics and phase transformations during active oxidation. However, fundamental understanding and quantification of grain boundary effects on oxidation behavior in nanocrystalline SiC remain elusive when temperatures exceed 1500 K. This study deploys large-scale molecular dynamics simulations with a reactive force-field to elucidate the complex roles of atomic oxygen reservoir conditions and grain size on oxidation kinetics and the nature of oxides produced in both monocrystalline and nanocrystalline 3C-SiC between 1100 K and 2000 K. The simulations with dynamically replenished oxygen provide good agreement with oxidation kinetics and activation energies for the monocrystalline Si(100) and C(100) orientations published in the available literature. This study reveals that, by contrast, nanocrystalline SiC samples exhibit two distinct oxidation kinetics with a transition point at 1500 K due to surface melting, which is supported by experimental evidence. The introduction of a grain-boundary network produces a two-fold decrease in oxidation activation energies compared to monocrystalline SiC below 1500 K. Above 1500 K, however, the activation energies rise substantially due to the formation of a liquid Si phase at the SiC/Si oxide interface. Further, it is shown that the stability of the interfacial liquid phase is promoted by incoherent grain boundaries in the crystalline SiC. These findings are important for the deployment of nanocrystalline SiC fibers in advanced thermal protection systems for high-temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Statistically Resolved Planetary Boundary Layer Height Diurnal Variability Using Spaceborne Lidar Data

The Planetary Boundary Layer Height (PBLH) significantly impacts weather, climate, and air quality. Understanding the global diurnal variation of the PBLH is particularly challenging due to the necessity of extensive observations and suitable retrieval algorithms that can adapt to diverse thermodynamic and dynamic conditions. This study utilized data from the Cloud-Aerosol Transport System (CATS) to analyze the diurnal variation of PBLH in both continental and marine regions. By leveraging CATS data and a modified version of the Different Thermo-Dynamics Stability (DTDS) algorithm, along with machine learning denoising, the study determined the diurnal variation of the PBLH in continental mid-latitude and marine regions. The CATS DTDS-PBLH closely matches ground-based lidar and radiosonde measurements at the continental sites, with correlation coefficients above 0.6 and well-aligned diurnal variability, although slightly overestimated at nighttime. In contrast, PBLH at the marine site was consistently overestimated due to the viewing geometry of CATS and complex cloud structures. The study emphasizes the importance of integrating meteorological data with lidar signals for accurate and robust PBLH estimations, which are essential for effective boundary layer assessment from satellite observations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A coupled DEM-IMB-LBM model for simulating methane hydrate exploitation involving particle dissolution

The coupled discrete element and lattice Boltzmann method using an immersed moving boundary scheme was extended to simulate methane hydrate exploitation involving mass transport and particle dissolution. In this coupled DEM-IMB-LBM model, a new Dirichlet-type thermal boundary condition is extended to simulate moving curved boundaries with constant concentration. A novel periodic boundary including an efficient searching algorithm for particle contact is proposed to reduce the computational cost and boundary effect. So, this model is validated by two numerical examples: a circular particle with concentration convection-diffusion moving in a horizontal channel and mass transport from a cylinder particle in a simple shear flow. The numerical results obtained from the proposed model agree well with previous studies. To further demonstrate the capacity of the proposed model, simulations of methane hydrate exploitation including two formations in marine sediments are carried out. The numerical results indicate that the coupled DEM-IMB-LBM is not only capable of simulating the dissolution of hydrate particles at the grain level, but also recover the sand erosion and migration process in a fundamental perspective during the methane hydrate exploitation process.

42 ENGINEERING↗
DOE OSTI2023

Hexaazatriphenylene‐Based Two‐Dimensional Conductive Covalent Organic Framework with Anisotropic Charge Transfer

Abstract The development of covalent organic frameworks (COFs) with efficient charge transport is of immense interest for applications in optoelectronic devices. To enhance COF charge transport properties, electroactive building blocks and dopants can be used to induce extended conduction channels. However, understanding their intricate interplay remains challenging. We designed and synthesized a tailor‐made COF structure with electroactive hexaazatriphenylene (HAT) core units and planar dioxin (D) linkages, denoted as HD‐COF. With the support of theoretical calculations, we found that the HAT units in the HD‐COF induce strong, eclipsed π–π stacking. The unique stacking of HAT units and the weak in‐plane conjugation of dioxin linkages leads to efficient anisotropic charge transport. We fabricated HD‐COF films to minimize the grain boundary effect of bulk COFs, which resulted in enhanced conductivity. As a result, the HD‐COF films showed an electrical conductivity as high as 1.25 S cm −1 after doping with tris(4‐bromophenyl)ammoniumyl hexachloroantimonate.

Kim, Seong‐Wook↗
DOE OSTI2023

Hexaazatriphenylene‐Based Two‐Dimensional Conductive Covalent Organic Framework with Anisotropic Charge Transfer

Here, the development of covalent organic frameworks (COFs) with efficient charge transport is of immense interest for applications in optoelectronic devices. To enhance COF charge transport properties, electroactive building blocks and dopants can be used to induce extended conduction channels. However, understanding their intricate interplay remains challenging. We designed and synthesized a tailor-made COF structure with electroactive hexaazatriphenylene (HAT) core units and planar dioxin (D) linkages, denoted as HD-COF. With the support of theoretical calculations, we found that the HAT units in the HD-COF induce strong, eclipsed π–π stacking. The unique stacking of HAT units and the weak in-plane conjugation of dioxin linkages leads to efficient anisotropic charge transport. We fabricated HD-COF films to minimize the grain boundary effect of bulk COFs, which resulted in enhanced conductivity. As a result, the HD-COF films showed an electrical conductivity as high as 1.25 S cm −1 after doping with tris(4-bromophenyl)ammoniumyl hexachloroantimonate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Flexible machine-learning interatomic potential for simulating structural disordering behavior of Li 7 La 3 Zr 2 O 12 solid electrolytes

Batteries based on solid-state electrolytes, including Li 7 La 3 Zr 2 O 12 (LLZO), promise improved safety and increased energy density; however, atomic disorder at grain boundaries and phase boundaries can severely deteriorate their performance. Machine-learning (ML) interatomic potentials offer a uniquely compelling solution for simulating chemical processes, rare events, and phase transitions associated with these complex interfaces by mixing high scalability with quantum-level accuracy, provided that they can be trained to properly address atomic disorder. To this end, we report the construction and validation of an ML potential that is specifically designed to simulate crystalline, disordered, and amorphous LLZO systems across a wide range of conditions. The ML model is based on a neural network algorithm and is trained using ab initio data. Performance tests prove that the developed ML potential can predict accurate structural and vibrational characteristics, elastic properties, and Li diffusivity of LLZO comparable to ab initio simulations. As a demonstration of its applicability to larger systems, we show that the potential can correctly capture grain boundary effects on diffusivity, as well as the thermal transition behavior of LLZO. Here these examples show that the ML potential enables simulations of transitions between well-defined and disordered structures with quantum-level accuracy at speeds thousands of times faster than ab initio methods.

25 ENERGY STORAGE↗
DOE OSTI2020

Statistical Modeling and Analysis of k -Layer Coverage of Two-Dimensional Materials in Inkjet Printing Processes

Two-dimensional layered materials/flakes, also known as crystalline atom-thick layer nanosheets, have recently been receiving great attention in electronics fabrication due to their unique and intriguing properties. The k-layer coverage area (i.e., the area covered by k number of overlapping layers) of the printed flake pattern significantly impacts on the properties of the printed electronics. In this work, we constructed a statistical model to describe the k-layer coverage of randomly distributed two-dimensional materials. A series of results are obtained to provide not only the expectation but also the variance of the coverage area. The boundary effects on the random flakes coverage are also studied. In addition, an approximated statistical testing approach is also developed in this work to detect abnormal coverage patterns. Furthermore, the case studies based on simulated data and real flakes images obtained from the inkjet printing process demonstrate the accuracy and effectiveness of the proposed model and analysis methods.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Finite-temperature tensor network study of the Hubbard model on an infinite square lattice

Here, the Hubbard model is a longstanding problem in the theory of strongly correlated electrons and a very active one in the experiments with ultracold fermionic atoms. Motivated by current and prospective quantum simulations, we apply a two-dimensional tensor network—an infinite projected entangled pair state—evolved in imaginary time by the neighborhood tensor update algorithm working directly in the thermodynamic limit. With U⁡(1)×U⁡(1) symmetry and the bond dimensions up to 29, we generate thermal states down to the temperature of 0.17 times the hopping rate. We obtain results for spin and charge correlators, unaffected by boundary effects. The spin correlators—measurable in prospective ultracold atoms experiments attempting to approach the thermodynamic limit—provide evidence of disruption of the antiferromagnetic background with mobile holes in a slightly doped Hubbard model. The charge correlators reveal the presence of hole-doublon pairs near half filling and signatures of hole-hole repulsion on doping. We also obtain specific heat in the slightly doped regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Correlation between complex spin textures and the magnetocaloric and Hall effects in Eu⁢(Ga 1−𝑥 ⁢Al 𝑥 ) 4 (𝑥=0.9, 1)

Determining the electronic phase diagram of a quantum material as a function of temperature (𝑇) and applied magnetic field (𝐻) forms the basis for understanding the microscopic origin of transport properties, such as the anomalous Hall effect (AHE) and topological Hall effect (THE). For many magnetic quantum materials, including Eu⁢Al 4 , a THE arises from a topologically protected magnetic skyrmion lattice with a nonzero scalar spin chirality. We identified a square skyrmion lattice (sSkL) peak in Eu⁢(Ga 1−𝑥 ⁢Al 𝑥 ) 4 (𝑥=0.9) identical to the peak previously observed in Eu⁢Al 4 by performing neutron-scattering measurements throughout the phase diagram. Here, comparing these neutron results with transport measurements, we found that in both compounds the maximal THE does not correspond to the sSkL area. Instead of the maximal THE, the maximal magnetocaloric-effect boundaries better identify the sSkL lattice phase observed by neutron-scattering measurements. The maximal THE therefore arises from interactions of itinerant electrons with frustrated spin fluctuations in a topologically trivial magnetic state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Circuit Quantum Electrodynamics in Hyperbolic Space: From Photon Bound States to Frustrated Spin Models

Circuit quantum electrodynamics is one of the most promising platforms for efficient quantum simulation and computation. In recent groundbreaking experiments, the immense flexibility of superconducting microwave resonators was utilized to realize hyperbolic lattices that emulate quantum physics in negatively curved space. Here we investigate experimentally feasible settings in which a few superconducting qubits are coupled to a bath of photons evolving on the hyperbolic lattice. We compare our numerical results for finite lattices with analytical results for continuous hyperbolic space on the Poincaré disk. We find good agreement between the two descriptions in the long-wavelength regime. We show that photon-qubit bound states have a curvature-limited size. We propose to use a qubit as a local probe of the hyperbolic bath, for example, by measuring the relaxation dynamics of the qubit. We find that, although the boundary effects strongly impact the photonic density of states, the spectral density is well described by the continuum theory. We show that interactions between qubits are mediated by photons propagating along geodesics. We demonstrate that the photonic bath can give rise to geometrically frustrated hyperbolic quantum spin models with finite-range or exponentially decaying interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Multilevel Robustness for 2D Vector Field Feature Tracking, Selection and Comparison

Abstract Critical point tracking is a core topic in scientific visualization for understanding the dynamic behaviour of time‐varying vector field data. The topological notion of robustness has been introduced recently to quantify the structural stability of critical points, that is, the robustness of a critical point is the minimum amount of perturbation to the vector field necessary to cancel it. A theoretical basis has been established previously that relates critical point tracking with the notion of robustness, in particular, critical points could be tracked based on their closeness in stability, measured by robustness, instead of just distance proximity within the domain. However, in practice, the computation of classic robustness may produce artifacts when a critical point is close to the boundary of the domain; thus, we do not have a complete picture of the vector field behaviour within its local neighbourhood. To alleviate these issues, we introduce a multilevel robustness framework for the study of 2D time‐varying vector fields. We compute the robustness of critical points across varying neighbourhoods to capture the multiscale nature of the data and to mitigate the boundary effect suffered by the classic robustness computation. We demonstrate via experiments that such a new notion of robustness can be combined seamlessly with existing feature tracking algorithms to improve the visual interpretability of vector fields in terms of feature tracking, selection and comparison for large‐scale scientific simulations. We observe, for the first time, that the minimum multilevel robustness is highly correlated with physical quantities used by domain scientists in studying a real‐world tropical cyclone dataset. Such an observation helps to increase the physical interpretability of robustness.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Probing critical phenomena in open quantum systems using atom arrays

At continuous phase transitions, quantum many-body systems exhibit complex, emergent behavior. Most notably, at a quantum critical point, correlations decay as a power law, with exponents determined by a set of universal scaling dimensions. Experimentally probing such power law correlations is extremely challenging, owing to the interplay between decoherence, the vanishing energy gap, and boundary effects. In this work, we used a Rydberg quantum simulator to adiabatically prepare critical ground states of both a one-dimensional ring and a two-dimensional square lattice. By accounting for and tuning the openness of our quantum system, which is well-captured by a single phenomenological length scale, we directly observed power law correlations and extracted the corresponding scaling dimensions. Our work complements recent studies of quantum criticality that use the Kibble-Zurek mechanism and digital quantum circuits.

Fang, Fang [Harvard Univ., Cambridge, MA (United S↗
DOE OSTI2020

Simulation of emergent compaction banding fronts caused by frictional boundaries

This study examines the role of boundary friction in promoting heterogeneous compaction in soft rock specimens loaded at high confining pressure outside the domain of compaction localisation. An elastoplastic constitutive model characterised by tunable hardening/softening behaviour is used to conduct the analyses. Finite-element simulations suggest that material instability is a non-necessary condition for the emergence of compaction fronts. Such fronts propagated as a result of a severe deviation in the local responses induced by frictional constraints. Overall, these findings suggest that boundary effects can bias the assessment of the extent of the compaction localisation domain. Experimental countermeasures and informed model calibration procedures are therefore necessary to minimise such bias and enable more accurate predictions of soft rock compaction.

42 ENGINEERING↗
DOE OSTI2021

Pore-Scale Dynamics of Liquid CO2–Water Displacement in 2D Axisymmetric Porous Micromodels Under Strong Drainage and Weak Imbibition Conditions: High-Speed μPIV Measurements

Resolving pore-scale transient flow dynamics is crucial to understanding the physics underlying multiphase flow in porous media and informing large-scale predictive models. Surface properties of the porous matrix play an important role in controlling such physics, yet interfacial mechanisms remain poorly understood, in part due to a lack of direct observations. This study reports on an experimental investigation of the pore-scale flow dynamics of liquid CO 2 and water in two-dimensional (2D) circular porous micromodels with different surface characteristics employing high-speed microscopic particle image velocimetry (μPIV). The design of the micromodel minimized side boundary effects due to the limited size of the domain. The high-speed μPIV technique resolved the spatial and temporal dynamics of multiphase flow of CO 2 and water under reservoir-relevant conditions, for both drainage and imbibition scenarios. When CO 2 displaced water in a hydrophilic micromodel (i.e., drainage), unstable capillary fingering occurred and the pore flow was dominated by successive pore-scale burst events (i.e., Haines jumps). When the same experiment was repeated in a nearly neutral wetting micromodel (i.e., weak imbibition), flow instability and fluctuations were virtually eliminated, leading to a more compact displacement pattern. Energy balance analysis indicates that the conversion efficiency between surface energy and external work is less than 30%, and that kinetic energy is a disproportionately smaller contributor to the energy budget. This is true even during a Haines jump event, which induces velocities typically two orders of magnitude higher than the bulk velocity. These novel measurements further enabled direct observations of the meniscus displacement, revealing a significant alteration of the pore filling mechanisms during drainage and imbibition. While the former typically featured burst events, which often occur only at one of the several throats connecting a pore, the latter is typically dominated by a cooperative filling mechanism involving simultaneous invasion of a pore from multiple throats. This cooperative filling mechanism leads to merging of two interfaces and releases surface energy, causing instantaneous high-speed events that are similar, yet fundamentally different from, burst events. Finally, pore-scale velocity fields were statistically analyzed to provide a quantitative measure of the role of capillary effects in these pore flows.

Li, Yaofa↗
DOE OSTI2025

Game Strategies for Entanglement Paths in Quantum Network Infrastructure

Entanglement distribution is a core function of quantum networks, and the paths used for this purpose are composed of quantum and conventional network components and are routed through physical facility sites. A game theoretic model is formulated for the defense of entanglement paths in a quantum network infrastructure by modeling the correlations and probabilities of reinforcement and failure of its components. A sum-form utility function is used to capture the cost-benefit trade-offs in reinforcing the entanglement path components to defend against their failures and attacks. Under Nash Equilibrium criteria, estimates of survival probabilities of entanglement paths are derived using the parameters and correlations of quantum, conventional, hybrid, and facility components. They provide insights into the dependencies of entanglement paths on its components, including cross-boundary effects of conventional, quantum, and facility components.

Rao, Nageswara [ORNL] (ORCID:0000000234085941)↗