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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Analysis of the Reactive CO 2 Surface Flux in Electrocatalytic Aqueous Flow Reactors

We study how the mass transfer of a chemical species in shear flow is suppressed by the production of a second species that partially reacts away the first species. The second species is produced at the surface with the first species as a reactant. Our work is directly motivated by electrochemical CO 2 reduction in aqueous flow reactors, where OH– molecules generated by the CO evolution reaction react away CO 2 molecules, ultimately inhibiting the mass transfer of CO 2 to the cathode surface. We derive a simple approximation of the Sherwood number, a dimensionless measure of the mass flux into the surface, as a function of the Péclet number, surface Damköhler number, and bulk Damköhler number, and we compare our approximation to numerical solutions of the governing equations. We find that in the diffusion-limited regime, the Sherwood number is well described by the classical Graetz-Lévêque result reduced by a reaction factor due to the competing bulk reaction; with the stoichiometry relevant to electrochemical CO 2 reduction, this reaction factor is 1/2. While the model problem we solve provides insight into how OH– production affects CO 2 mass transfer, experimental systems often involve more complex chemistry. We thus also show how a common buffered electrolyte, KHCO 3 , affects our results.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Physics of turbulence spreading and explicit nonlocality

In this paper, we systematically derive a model for turbulence spreading from the basic kinetic equation. The model contains explicit nonlocal nonlinear diffusion and nonlocal growth. When the nonlocality scale parameter δ b (banana width) vanishes, this model reduces to the usual turbulence spreading model. We elucidate the mechanisms of nonlinear saturation and nonlocal growth. Results show that nonlocal effects, especially the nonlocal growth, thicken the turbulence spreading front and increase the speed of front propagation. More turbulence intensity penetrates the stable region when δ b increases. The penetration depth Δ p is proportional to $ \delta_b/L_T $, therefore the fraction of turbulence in the unstable region scales as 1 – δ b* . Lastly, the transport scales the same way.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Aggregation of solutes in bosonic versus fermionic quantum fluids

Quantum fluid droplets made of helium-3 ( 3 He) or helium-4 ( 4 He) isotopes have long been considered as ideal cryogenic nanolabs, enabling unique ultracold chemistry and spectroscopy applications. The droplets were believed to provide a homogeneous environment in which dopant atoms and molecules could move and react almost as in free space but at temperatures close to absolute zero. Here, we report ultrafast x-ray diffraction experiments on xenon-doped 3 He and 4 He nanodroplets, demonstrating that the unavoidable rotational excitation of isolated droplets leads to highly anisotropic and inhomogeneous interactions between the host matrix and enclosed dopants. Superfluid 4 He droplets are laced with quantum vortices that trap the embedded particles, leading to the formation of filament-shaped clusters. In comparison, dopants in 3 He droplets gather in diffuse, ring-shaped structures along the equator. The shapes of droplets carrying filaments or rings are direct evidence that rotational excitation is the root cause for the inhomogeneous dopant distributions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Explicit Monotone Stable Super-Time-stepping Methods for Finite Time Singularities

We explore a novel way to numerically resolve the scaling behavior of finite-time singularities in solutions of nonlinear parabolic PDEs. The Runge–Kutta–Legendre (RKL) and Runge–Kutta–Gegenbauer (RKG) super-time-stepping methods were originally developed for nonlinear complex physics problems with diffusion. These are multistage single step second-order, forward-in-time methods with no implicit solves. The advantage is that the time-step size for stability scales with stage number 𝑠 as $\mathcal{O}$⁡(𝑠 2 ). Many interesting nonlinear PDEs have finite-time singularities, and the presence of diffusion often limits one to using implicit or semi-implicit time-step methods for stability constraints. Finite-time singularities are particularly challenging due to the large range of scales that one desires to resolve, often with adaptive spatial grids and adaptive time steps. Here, in this study, we show two examples of nonlinear PDEs for which the self-similar singularity structure has time and space scales that are resolvable using the RKL and RKG methods, without forcing even smaller time steps. Compared to commonly used implicit numerical methods, we achieve a significantly smaller run time while maintaining comparable accuracy. We also prove numerical monotonicity for both the RKL and RKG methods under their linear stability conditions for the constant coefficient heat equation, in the case of infinite domain and periodic boundary condition, leading to a theoretical guarantee of the superiority of the RKL and RKG methods over traditional super-time-stepping methods, such as the Runge-Kutta-Chebyshev and the orthogonal Runge-Kutta-Chebyshev methods. Code can be found at https://github.com/ZT220501/SRK-Singularity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Direct Discontinuous Galerkin methods for the reacting multi-component flow equations

The Direct Discontinuous Galerkin (DDG (Liu and Yan, 2008)) method and a counterpart with Interface Correction (DDGIC (Danis and Yan, 2022)) are extended to compute diffusion terms that arise when solving the compressible multi-component flow equations in thermochemical nonequilibrium. Thermodynamic properties, transport properties, chemical reaction rates, and energy exchange terms are computed using Mutation++ (Scoggins et al., 2020). The DG method is applied on unstructured grids, where the accuracy and convergence rates can be sensitive to the numerical method chosen for parabolic terms. A method for determining the homogeneity tensor of the flow equations required for DDGIC is shown. The convergence properties of the DDG methods are studied and compared to the Interior Penalty (IP) method. A number of numerical experiments are conducted to assess the accuracy and performance of the method. The numerical results and convergence studies indicate that DDG and DDGIC provide accurate solutions and perform well for general flows in thermochemical nonequilibrium.

Diffusion↗
DOE OSTI2024

Fast permeability measurement for tight reservoir cores using only initial data of the one chamber pressure pulse decay test

Here, in this study, a mathematical model for fast determination of the permeabilities of tight rocks using measurements taken from the initial period of the One Chamber Pressure Pulse Decay (OC-PPD) test is presented. The model applies to measurements taken both before and after the pressure pulse front has reached the downstream end of the specimen. The analytical solutions for the pressure decay in the upstream chamber are derived based on a parabolic arc approximation of pore pressure distribution along the test specimen. This approximation allows converting the initial–boundary value problem of fluid diffusion in the specimen, governed by partial differential equations, to a system of ordinary differential equations that can be easily solved by explicit formulae. Thus, an explicit formula for the pressure decay rate is obtained, which enables inverse analysis of the initial experimental data to estimate the rock permeability. The proposed method expedites the pulse decay test as it does not require the system to reach equilibrium. The method is validated with three sets of experimental data of the OC-PPD test using helium as the diffusing fluid, for which the relative error of the permeability is found to be less than 6%. This method is particularly useful if the equilibrium time of the pulse decay test for rock specimens with permeabilities in the range of nano-Darcy takes hours or days.

early-time solution↗
DOE OSTI2020

Heat Loss Correction Factor for Fireball Yield Measurements

Fireball yield calculations are performed using Taylor’s radius equation. However, at early times, the x-ray diffusion process has a significant effect on the size of the fireball, and at late times the shock wave degenerates into an acoustic wave. Thus, earlier research determined that the range of validity for Taylor’s equation was in the scaled time regime of 0.004–0.008 s. So, when performing a yield calculation, the only values that are analyzed are those that lie within that range of validity. While Taylor’s equations offer an approximation of the scaled yield, they also rely on several assumptions. For example, the equations assume that the shock wave is adiabatic, when, in fact, the first light pulse on the nuclear test films, which occurs as the shock wave is forming, suggests that the shock wave is not adiabatic. Furthermore, the amount of heat loss from the shock wave that occurs prior to the scaled time regime of 0.004–0.008 s can change significantly as a function of air density. This may cause the shock wave radius to be smaller relative to the assumed adiabatic shock wave. Therefore, the objective of this project was to determine the correction factor for heat transfer, which should be applied in order to produce a more accurate approximation of the weapon’s yield.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2021

Improved Prediction of Cold-Air Pools in the Weather Research and Forecasting Model Using a Truly Horizontal Diffusion Scheme for Potential Temperature

The terrain-following vertical coordinate system used by many atmospheric models, including the Weather Research and Forecasting (WRF) Model, is prone to errors in regions of complex terrain. These errors stem, in part, from the calculation of horizontal gradients within the diffusion term of the momentum or scalar evolution equations. In WRF, such gradients can be calculated along coordinate surfaces, or using metric terms that help account for grid skewness. However, neither of these options ensures a truly horizontal gradient calculation, especially if a grid cell is skewed enough that the heights of the neighboring grid points used in the calculation fall outside the vertical range of the cell. In this work, an improved scheme that uses Taylor series approximations to vertically interpolate variables to the level necessary for a truly horizontal gradient calculation is implemented in WRF for the diffusion of potential temperature. The scheme is validated using an atmosphere-at-rest configuration, in which spurious flows develop only as a result of numerical errors and can thus be used as a proxy for model performance. Following validation, the method is applied to the simulation of cold-air pools (CAPs), which occur in regions of complex terrain and are characterized by strong near-surface temperature gradients. Using the truly horizontal scheme, idealized simulations demonstrate reduced numerical mixing in a quiescent CAP, and a realistic case study in the Columbia River basin shows a reduction in positive wind speed bias by up to roughly 20% compared to observations from the Second Wind Forecast Improvement Project.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Langevin and Fokker-Planck analyses for diffusion-mediated passing of circular and discorectangular species in two-dimensional channels

The propensity for pairs of diffusing species to pass each other within narrow channels or pores is of basic interest as a first-passage-type problem. It is also of relevance for solution-phase transport in nanoporous materials, and in particular for catalytic conversion reactions where high yield requires that product species can efficiently pass reactant species to exit the pores. Here, we analyze a two-dimensional model with nonoverlapping circular and discorectangular species confined to a rectangular channel, and where passing is mediated by Brownian dynamics in an implicit solvent. For narrower channels where passing is still possible, the discorectangle must align with the channel to pass the circular species. Behavior of the passing propensity, 𝑃, can be assessed by strongly damped Langevin simulations, or within an equivalent Fokker-Planck equation (FPE) formalism. The latter corresponds to a diffusion problem in a “higher-dimensional channel” with a constriction. We assess the variation of the passing propensity, 𝑃, for a broad range of channel width including its scaling just above the threshold where passing is sterically blocked. Analysis of 𝑃 versus the rotational diffusion coefficient 𝐷 𝑟 of the discorectangle reveals a significant decrease in 𝑃 for lower 𝐷 𝑟 for moderate channel width. This prompts a direct analysis of the regime where 𝐷 𝑟 → 0 , for which the FPE can be reduced to a three-dimensional diffusion problem, precise analysis of which is facilitated by adaptive-mesh finite element methods. The dependence of 𝑃 on the aspect ratio of the discorectangle is also assessed.

Rahman, Md Khaledur [Ames Laboratory (AMES), Ames,↗
DOE OSTI2023

Galactic Bar Resonances with Diffusion: An Analytic Model with Implications for Bar–Dark Matter Halo Dynamical Friction

Abstract The secular evolution of disk galaxies is largely driven by resonances between the orbits of “particles” (stars or dark matter) and the rotation of non-axisymmetric features (spiral arms or a bar). Such resonances may also explain kinematic and photometric features observed in the Milky Way and external galaxies. In simplified cases, these resonant interactions are well understood: for instance, the dynamics of a test particle trapped near a resonance of a steadily rotating bar is easily analyzed using the angle-action tools pioneered by Binney, Monari, and others. However, such treatments do not address the stochasticity and messiness inherent to real galaxies—effects that have, with few exceptions, been previously explored only with complex N -body simulations. In this paper, we propose a simple kinetic equation describing the distribution function of particles near an orbital resonance with a rigidly rotating bar, allowing for diffusion of the particles’ slow actions. We solve this equation for various values of the dimensionless diffusion strength Δ, and then apply our theory to the calculation of bar–halo dynamical friction. For Δ = 0, we recover the classic result of Tremaine and Weinberg that friction ultimately vanishes, owing to the phase mixing of resonant orbits. However, for Δ > 0, we find that diffusion suppresses phase mixing, leading to a finite torque. Our results suggest that stochasticity—be it physical or numerical—tends to increase bar–halo friction, and that bars in cosmological simulations might experience significant artificial slowdown, even if the numerical two-body relaxation time is much longer than a Hubble time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Neutron matter from local chiral effective field theory interactions at large cutoffs

Neutron matter is an important many-body system that provides valuable constraints for the equation of state (EOS) of neutron stars. Neutron-matter calculations employing chiral effective field theory (EFT) interactions have been extensively used for this purpose. Among the various many-body methods, quantum Monte Carlo (QMC) methods stand out due to their nonperturbative nature and the achievable precision. However, QMC methods require local interactions as input, which leads to the appearance of stronger regulator artifacts compared to nonlocal interactions. To circumvent this, we employ large-cutoff interactions derived within chiral EFT (400 MeV ≤ Λ 𝑐 ≤ 700MeV) for studies of pure neutron matter. These interactions have been adjusted to nucleon-nucleon scattering phase shifts, the triton binding energy, as well as the triton 𝛽-decay half-life. We find that regulator artifacts significantly decrease with increasing cutoff, leading to a significant reduction of uncertainties in the neutron-matter EOS. We discuss implications for the symmetry energy and demonstrate how our new calculations lead to a reduction in the theoretical uncertainty of predicted neutron-star radii by up to 30% for low-mass stars.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Removing Numerical Pathologies in a Turbulence Parameterization Through Convergence Testing

Abstract Discretized numerical models of the atmosphere are usually intended to faithfully represent an underlying set of continuous equations, but this necessary condition is violated sometimes by subtle pathologies that have crept into the discretized equations. Such pathologies can introduce undesirable artifacts, such as sawtooth noise, into the model solutions. The presence of these pathologies can be detected by numerical convergence testing. This study employs convergence testing to verify the discretization of the Cloud Layers Unified By Binormals (CLUBB) model of clouds and turbulence. That convergence testing identifies two aspects of CLUBB's equation set that contribute to undesirable noise in the solutions. First, numerical limiters (i.e., clipping) used by CLUBB introduce discontinuities or slope discontinuities in model fields. Second, nonlinear artificial diffusion employed for improving numerical stability can introduce unintended small‐scale features into the solution of the model equations. Smoothing the limiters and using linear artificial diffusion reduces the noise and restores the expected first‐order convergence in CLUBB's solutions. These model reformulations enhance our confidence in the trustworthiness of solutions from CLUBB by eliminating the unphysical oscillations in high‐resolution simulations. The improvements in the results at coarser, near‐operational grid spacing and timestep are also seen in cumulus cloud and dry turbulence tests. In addition, convergence testing is proven to be a valuable tool for detecting pathologies, including unintended discontinuities and grid dependence, in the model equation set.

58 GEOSCIENCES↗
DOE OSTI2023

Thermo4PFM: Facilitating Phase-field simulations of alloys with thermodynamic driving forces

Phase-field modeling is a popular front-tracking approach used to model solidification. Its time-evolution equations are often coupled to alloy composition and/or thermal diffusion in high-resolution multiphysics approaches. Materials thermodynamic properties tabulated in CALPHAD databases can be used for phase-field modeling to parameterize bulk energies of alloys. In addition, they can be naturally integrated into models such as the Kim-Kim-Suzuki (KKS) model where driving forces depend on the differences between chemical potentials of co-existing phases. In that case, a small system of coupled nonlinear equations needs to be solved at every point in space where the phase-field order parameter is to be updated and evolved in time. Here we present Thermo4PFM, a solver for the KKS equations for binary and ternary alloys, with two or three phases, and parameterized with CALPHAD models. Thermo4PFM is open source, written in C++, and can take advantage of Graphics Processing Units (GPU) accelerators. Using OpenMP offload capabilities for C++ classes, an excellent performance is demonstrated on GPU using the LLVM compiler. CALPHAD data is read from simple JSON files using an open source parser from the boost library.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Effects of Dissolution Regimes on Flow Channelization and Solute Transport in 3D Fracture Networks: Insights From Graph‐Based Reactive Transport Modeling

We investigate how mineral dissolution reshapes flow pathways and solute transport in three‐dimensional discrete fracture networks using a computationally efficient graph‐based reactive transport model. The DFNs are inspired by field‐site observations of fractured carbonate and represent realistic connectivity and structural heterogeneity. Flow is simulated with the Reynolds equation, and dissolution follows first‐order kinetics with diffusive limitations captured through an effective mass‐transfer coefficient. By systematically varying two key dimensionless parameters, the effective Damköhler number (Da), governing reaction versus advection rates, and a transport parameter (Da), analogous to the Thiele modulus, distinct flow channelization regimes emerge: mildly channelized at low G, highly channelized at intermediate Da, and extreme wormhole formation at high Da and low G. Eulerian and Lagrangian analyses, including breakthrough curves, particle tortuosity, dispersivity, and flow channeling indicators quantitatively characterize the progression of dissolution‐driven network restructuring. Across all regimes, initial fracture heterogeneity persists. The results underscore how the interplay between this initial structure, advection, reaction, and diffusion critically shapes subsurface flow pathways, with implications for applications ranging from groundwater remediation to enhanced geothermal systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Thermalization at low temperatures via weakly damped multisite baths

We study the thermalization properties of one-dimensional open quantum systems coupled to baths at their boundary. The baths are driven to their thermal states via Lindblad operators, while the system undergoes Hamiltonian dynamics. We specifically consider multisite baths and investigate the extent to which the late-time steady state resembles a Gibbs state at some controllable temperature set by the baths. We study three models: a noninteracting fermion model accessible via free-fermion technology, and two interacting models, the XZ model and the chiral clock model, which are accessible via tensor network methods. We show that, by tuning towards the weak coupling and slow relaxation limits, one can engineer low temperatures in the bulk of the system provided the bath size is big enough. Here, we use this capability to study energy transport in the XZ model at lower temperatures than previously reported. Our work paves the way for future studies of interacting open quantum systems at low temperatures.

1-dimensional spin chains↗
DOE OSTI2020

Analysis of Tempered Fractional Operators

Tempered fractional operators are useful in models for subsurface transport and diffusion due to their ability to capture anomalous diffusion: a behavior which the classical partial differential equation models cannot describe. We analyze tempered fractional operators within the nonlocal vector calculus framework in order to assimilate them to the rigorous mathematical structure developed for nonlocal models. First, we show they are special instances of generalized nonlocal operators in correspondence of a proper choice of nonlocal kernels. Then, we work towards showing tempered fractional operators are equivalent to truncated fractional operators. These truncated operators are useful because they are less computationally intensive than the tempered operators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Data Needs for Modeling Low-Temperature Non-Equilibrium Plasmas: The LXCat Project, History, Perspectives and a Tutorial

Technologies based on non-equilibrium, low-temperature plasmas are ubiquitous in today’s society. Plasma modeling plays an essential role in their understanding, development and optimization. An accurate description of electron and ion collisions with neutrals and their transport is required to correctly describe plasma properties as a function of external parameters. LXCat is an open-access, web-based platform for storing, exchanging and manipulating data needed for modeling the electron and ion components of non-equilibrium, low-temperature plasmas. The data types supported by LXCat are electron- and ion-scattering cross-sections with neutrals (total and differential), interaction potentials, oscillator strengths, and electron- and ion-swarm/transport parameters. Online tools allow users to identify and compare the data through plotting routines, and use the data to generate swarm parameters and reaction rates with the integrated electron Boltzmann solver. In this review, the historical evolution of the project and some perspectives on its future are discussed together with a tutorial review for using data from LXCat.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Intrinsic rotation modulation by diffusive neutral particles in tokamaks

Abstract The modulated transport model, a model kinetic ion transport equation for the pedestal and scrape-off layer (SOL), is generalized to self-consistently include effects of a single neutral particle species. The neutrals contribute additional transport terms, modifying the v ∥ -dependent orbit-averaged ion diffusivities of the original work and the resulting predicted intrinsic rotation of the ions. After making simplifying assumptions of the neutral transport, in particular taking the continuous transport limit via a short charge-exchange step expansion, we derive relatively simple analytic expressions that capture the diffusive neutral physics. Within the scope of the model’s validity, the neutral-driven intrinsic rotation can compete with the turbulence-driven intrinsic rotation. However, for physically motivated parameters, the neutral-driven intrinsic rotation appears negligible, either on a term-by-term basis or due to a strong cancellation between the neutral-driven momentum diffusion and pinch terms. It appears that a treatment containing finite charge-exchange steps is necessary to capture neutral transport of strong flow momentum into the confined region from the SOL.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗