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DOE OSTI2021

Discrete ion stochastic continuum overdamped solvent algorithm for modeling electrolytes

In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the fluctuating immersed-boundary approach that treats a solute as discrete Lagrangian particles that interact with Eulerian hydrodynamic and electrostatic fields. In both algorithms the immersed-boundary method of Peskin is used for particle-field coupling. Hydrodynamic interactions are taken to be overdamped, with thermal noise incorporated using the fluctuating Stokes equation, including a "dry diffusion" Brownian motion to account for scales not resolved by the coarse-grained model of the solvent. Long-range electrostatic interactions are computed by solving the Poisson equation, with short-range corrections included using an immersed-boundary variant of the classical particle-particle particle-mesh technique. Also included is a short-range repulsive force based on the Weeks-Chandler-Andersen potential. This methodology is validated by comparison to Debye-Hückel theory for ion-ion pair correlation functions, and Debye-Hückel-Onsager theory for conductivity, including the Wien effect for strong electric fields. In each case, good agreement is observed, provided that hydrodynamic interactions at the typical ion-ion separation are resolved by the fluid grid.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRSDate not supplied

NASA HECC Geometry and Performance Review Part 1: Validation of a Computational Model for the Vaneless Diffuser Configuration with As-Manufactured Impeller Geometry

An investigation of the NASA High Efficiency Centrifugal Compressor (HECC) vaneless diffuser configuration was performed. This multipart investigation focused on validating the computational model against experimental data. The validated model was then used to explore the effects of observed geometric differences between the as-manufactured and design-intent impellers. Lastly, the validated model was used for comparison against an experimental tip clearance study. Details regarding each of the parts are detailed below: A multipart investigation of the NASA High Efficiency Centrifugal Compressor (HECC) vaneless diffuser configuration was performed. Part I of the investigation focused on describing the HECC vaneless computational model and its validation against the experimental data published in GT2023-103128. To generate the model, a verification of the manufactured impeller was performed and was confirmed to match the impeller CAD. Section data from the impeller CAD, referred to as As-Manufactured, were used in the model. Steady RANS simulations using a multiblock structured mesh were used to conduct a mesh convergence study. The resultant mesh was then used for simulations at both design-speed and off-design speed conditions. The simulations compared well to data in both 1D and 2D terms. Based on the observed results the model was deemed validated and was used in the latter two parts of the multipart investigation.

centrifugal compressor↗

DOE OSTI2022

Code-to-code comparison and validation of the radiation-hydrodynamics capabilities of the FLASH code using a laboratory astrophysical jet

The potential for laser-produced plasmas to yield fundamental insights into high energy density physics (HEDP) and deliver other useful applications can sometimes be frustrated by uncertainties in modeling the properties and behavior of these plasmas using radiation-hydrodynamics codes. In an effort to overcome this and to corroborate the accuracy of the HEDP capabilities in the publicly available FLASH radiation-hydrodynamics code, we present detailed code-to-code comparisons between FLASH and the HYDRA code developed at Lawrence Livermore National Laboratory using previously published HYDRA simulations from Grava et al. [Phys. Rev. E 78, 016403 (2008)]. That study describes a laser experiment that produced a jet-like feature that the authors compare to astrophysical jets. Importantly, the Grava et al. [Phys. Rev. E 78, 016403 (2008)] experiment included detailed x-ray interferometric measurements of electron number densities and a time-integrated measurement of the soft x-ray spectrum. Despite markedly different methods for treating the computational mesh, and different equations of state and opacity models, the FLASH results resemble the results from HYDRA and, most importantly, the experimental measurements of electron density. Having validated the FLASH code in this way, we use the code to further investigate and understand the formation of the jet seen in the Grava et al. [Phys. Rev. E 78, 016403 (2008)] experiment and discuss its relation to the Wan et al. [Phys. Rev. E 55, 6293 (1997)] experiment at the NOVA laser.

Orban, Chris (ORCID:0000000312004538)↗

DOE OSTI2025

Multiphysics Modeling of Microreactors with NEAMS codes, and Validation Based on KRUSTY Reactivity Insertion

The NEAMS Multiphysics Applications team continues to assess code usability and functionality for microreactor design and safety analyses, while demonstrating that NEAMS tools capture both steady-state and transient behavior across distinct microreactor concepts. In FY2025, the team advanced full-core, high-fidelity, multiphysics models that solve more complex problems and strengthen verification/validation for several microreactor systems: heat-pipe microreactor (HPMR), gas-cooled microreactor (GCMR), and the KRUSTY experiment. These models employ the MOOSE MultiApp/Transfers architecture with Griffin for neutronics, BISON for heat conduction/thermomechanics, Sockeye for heat pipes, SAM/THM for coolant channels and loops, and SWIFT for hydride behavior, with meshes generated via the MOOSE Reactor Module. The graphite models available in the Grizzly code were also investigated for future analyses. For the HPMR, a Na-HPMR variant was constructed to align with recently validated heat-pipe experiments and Sockeye’s LCVF capability, enabling mechanistic heat-pipe transients and startup modeling. The Na-HPMR will serve as the primary model for HPMR investigations in upcoming tasks. The load-following and single heat-pipe failure scenarios (Griffin/BISON/Sockeye), which were previously modeled for the K-HPMR, were replicated for the Na-HPMR, showing strong negative temperature feedback and highly localized thermal effects, respectively, while the startup case captured vapor-front progression and heat-removal activation. Solid mechanics was added to the previously built K-HPMR full-core model in BISON, showing minimal impact on steady-state reactivity yet enabling stress-field predictions that prepare the path for full-core TRISO performance analyses. For the GCMR, automated steady-state and four transient scenarios were executed using Griffin/BISON/SAM/SWIFT. Results confirm robust inherent safety: power collapses promptly in loss-of-cooling events, the inlet-temperature drop settles to a new equilibrium, and a single-channel blockage yields only a ~30 K local fuel-temperature rise with <0.4% power decrease. SWIFT-predicted hydrogen redistribution affects reactivity during both steady-state and transient conditions, underscoring its importance. A Brayton-cycle balance of plant (BOP) model in SAM/THM demonstrated stable startup behavior, and xenon-driven reactivity during load following was analyzed. To improve TRISO-compact temperature fidelity, a fast multiscale Heat Source Decomposition (HSD) treatment was implemented. Against heterogeneous benchmarks, HSD reduces underprediction of kernel temperatures and lowers predicted peak powers in reactivity-insertion transients compared to previous homogenized models. KRUSTY warm-critical validation progressed from FY2024 baselines: the 15Ȼ insertion shows excellent agreement in peak power (~2% high) and temperature trends, and the 30Ȼ case was automated via a feedback controller that maintained power near 3 kW for ~150 s with close agreement to data. The successful modeling of the warm critical tests has laid a strong foundation for simulating more complex nuclear system tests in the years ahead. Throughout FY2025, developer feedback was provided (e.g., MOOSE batch mesh generation, distributed pre-split meshes, Griffin sweeper on displaced meshes), several new models were contributed to the Virtual Test Bed, and an OECD-NEA WPRS multiphysics benchmark based on the HPMR was initiated to enable broader cross-comparison and best-practice development with the nuclear community at large.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1998

Euler Calculations at Off-Design Conditions for an Inlet of Inward Turning RBCC-SSTO Vehicle

The inviscid performance of an inward turning inlet design is calculated computationally for the first time. Hypersonic vehicle designs based on the inward turning inlets have been shown analytically to have increased effective specific impulse and lower heat load than comparably designed vehicles with two-dimensional inlets. The inward turning inlets are designed inversely from inviscid stream surfaces of known flow fields. The computational study is performed on a Mach 12 inlet design to validate the performance predicted by the design code (HAVDAC) and calculate its off-design Mach number performance. The three-dimensional Euler equations are solved for Mach 4, 8, and 12 using a software package called SAM, which consists of an unstructured mesh generator (SAMmesh), a three-dimensional unstructured mesh flow solver (SAMcfd), and a CAD-based software (SAMcad). The computed momentum averaged inlet throat pressure is within 6% of the design inlet throat pressure. The mass-flux at the inlet throat is also within 7 % of the value predicted by the design code thereby validating the accuracy of the design code. The off-design Mach number results show that flow spillage is minimal, and the variation in the mass capture ratio with Mach number is comparable to an ideal 2-D inlet. The results from the inviscid flow calculations of a Mach 12 inward turning inlet indicate that the inlet design has very good on and off-design performance which makes it a promising design candidate for future air-breathing hypersonic vehicles.

Takashima, N.↗

DOE OSTI2025

Gaussian integral method for void fraction

Here, a novel method, the Gaussian Integral Method (GIM), is presented for calculating void fractions in Computational Fluid Dynamics–Discrete Element Method (CFD-DEM) simulations. GIM is versatile and applicable to various grid types, including structured and unstructured polyhedral meshes, without requiring special boundary treatments. An optimization technique is introduced to make GIM independent of grid resolution and type. The method is validated against experimental data from a fluidized bed, demonstrating that GIM produces realistic simulations closely resembling experimental observations. Additionally, unstructured polyhedral grids using GIM outperform structured grids of equivalent resolution, yielding results more aligned with experimental data. The gradient of the void fraction is computed in the CFD solver and utilized in the DEM solver for precise estimation at particle locations. Overall, GIM provides an effective solution for void fraction calculations in particulate media simulations with complex geometries, enhancing the accuracy and applicability of CFD-DEM simulations for industrial processes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Iteration-based Linearized Distribution-level Locational Marginal Price for Three-phase Unbalanced Distribution Systems

Distributed energy resources (DERs) are rocking the utilities’ business landscape. It calls for competitive market environments that incentivize DERs to form maximum operating efficiency. Among proposed pricing schemes, distribution-level locational marginal price (DLMP) is effective in signaling the marginal generation cost differences driven by energy losses and network constraints. It can be derived from a distribution-level optimal power flow (OPF) framework, as it essentially presents the sensitivity of optimized generation cost towards incremental loads. However, due to the high resistance-to-inductance ratio and unbalanced characteristics of distribution networks, computational affordable DLMPs are highly challenged. This article provides a linear-approximated DLMP that can be solved efficiently and generalized to account for reactive power flow, three-phase unbalanced loads and meshed network structure. The successive linear programming technique is introduced to enhance the model accuracy. Case studies on an IEEE 123-Bus system validate its accuracy against a nonlinear benchmark and capability in offering proper incentives.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Analyses of internal structures and defects in materials using physics-informed neural networks

Characterizing internal structures and defects in materials is a challenging task, often requiring solutions to inverse problems with unknown topology, geometry, material properties, and nonlinear deformation. Here, we present a general framework based on physics-informed neural networks for identifying unknown geometric and material parameters. By using a mesh-free method, we parameterize the geometry of the material using a differentiable and trainable method that can identify multiple structural features. We validate this approach for materials with internal voids/inclusions using constitutive models that encompass the spectrum of linear elasticity, hyperelasticity, and plasticity. We predict the size, shape, and location of the internal void/inclusion as well as the elastic modulus of the inclusion. Our general framework can be applied to other inverse problems in different applications that involve unknown material properties and highly deformable geometries, targeting material characterization, quality assurance, and structural design.

36 MATERIALS SCIENCE↗

NASA NTRS1982

Analysis of airfoil leading edge separation bubbles

A local inviscid-viscous interaction technique was developed for the analysis of low speed airfoil leading edge transitional separation bubbles. In this analysis an inverse boundary layer finite difference analysis is solved iteratively with a Cauchy integral representation of the inviscid flow which is assumed to be a linear perturbation to a known global viscous airfoil analysis. Favorable comparisons with data indicate the overall validity of the present localized interaction approach. In addition numerical tests were performed to test the sensitivity of the computed results to the mesh size, limits on the Cauchy integral, and the location of the transition region.

Carter, J. E.↗

NASA NTRS1984

Analysis of airfoil leading-edge separation bubbles

Vatsa, V. N.↗

NASA NTRS1992

Finite-difference algorithms for the time-domain Maxwell's equations - A numerical approach to RCS analysis

The applications of two CFD-based finite-difference methods to computational electromagnetics are investigated. In the first method, the time-domain Maxwell's equations are solved using the explicit Lax-Wendroff scheme and in the second method, the second-order wave equations satisfying the Maxwell's equations are solved using the implicit Crank-Nicolson scheme. The governing equations are transformed to a generalized curvilinear coordinate system and solved on a body-conforming mesh using the scattered-field formulation. The induced surface current and the bistatic radar cross section are computed and the results are validated for several two-dimensional test cases involving perfectly-conducting scatterers submerged in transverse-magnetic plane waves.

Vinh, Hoang↗

NASA NTRS1998

Buckling and Damage Resistance of Transversely-Loaded Composite Shells

Experimental and numerical work was conducted to better understand composite shell response to transverse loadings which simulate damage-causing impact events. The quasi-static, centered, transverse loading response of laminated graphite/epoxy shells in a [+/-45(sub n)/O(sub n)](sub s) layup having geometric characteristics of a commercial fuselage are studied. The singly-curved composite shell structures are hinged along the straight circumferential edges and are either free or simply supported along the curved axial edges. Key components of the shell response are response instabilities due to limit-point and/or bifurcation buckling. Experimentally, deflection-controlled shell response is characterized via load-deflection data, deformation-shape evolutions, and the resulting damage state. Finite element models are used to study the kinematically nonlinear shell response, including bifurcation, limit-points, and postbuckling. A novel technique is developed for evaluating bifurcation from nonlinear prebuckling states utilizing asymmetric spatial discretization to introduce numerical perturbations. Advantages of the asymmetric meshing technique (AMT) over traditional techniques include efficiency, robustness, ease of application, and solution of the actual (not modified) problems. The AMT is validated by comparison to traditional numerical analysis of a benchmark problem and verified by comparison to experimental data. Applying the technique, bifurcation in a benchmark shell-buckling problem is correctly identified. Excellent agreement between the numerical and experimental results are obtained for a number of composite shells although predictive capability decreases for stiffer (thicker) specimens which is attributed to compliance of the test fixture. Restraining the axial edge (simple support) has the effect of creating a more complex response which involves unstable bifurcation, limit-point buckling, and dynamic collapse. Such shells were noted to bifurcate into asymmetric deformation modes but were undamaged during testing. Shells in this study which were damaged were not observed to bifurcate. Thus, a direct link between bifurcation and atypical damage could not be established although the mechanism (bifurcation) was identified. Recommendations for further work in these related areas are provided and include extensions of the AMT to other shell geometries and structural problems.

Wardle, Brian L.↗

NASA NTRS2016

An Enriched Shell Finite Element for Progressive Damage Simulation in Composite Laminates

A formulation is presented for an enriched shell nite element capable of progressive damage simulation in composite laminates. The element uses a discrete adaptive splitting approach for damage representation that allows for a straightforward model creation procedure based on an initially low delity mesh. The enriched element is veri ed for Mode I, Mode II, and mixed Mode I/II delamination simulation using numerical benchmark data. Experimental validation is performed using test data from a delamination-migration experiment. Good correlation was found between the enriched shell element model results and the numerical and experimental data sets. The work presented in this paper is meant to serve as a rst milestone in the enriched element's development with an ultimate goal of simulating three-dimensional progressive damage processes in multidirectional laminates.

McElroy, Mark W.↗

DOE OSTI2022

A mass–momentum consistent coupling for mesh-adaptive two-phase flow simulations

Here, we present a novel mass-momentum consistent coupling between a geometric volume-of-fluid scheme and an incompressible flow solver with differing directional-splitting approaches. The advection of the volume fraction is performed using a direction-split algorithm, whereas the momentum advection algorithm uses a traditional unsplit, fractional-step approach. Both algorithms employ finite-volume discretizations based on Cartesian meshes. In solving the mass-momentum consistency problem, momentum fluxes at the cell faces are weighted by the density fluxes based on the already advected volume fraction. The success of our approach lies on introducing a Favre-averaged velocity interpolation at the liquid/gas interface along with a minmod slope limiter. Mesh-convergence studies show that when the minmod slope limiter is used, the two-phase solver retains an accuracy between first and second order, but when a purely upwind scheme is considered, its accuracy drops to first order. Finally, after considering several validation problems, the solver is shown to agree well with reference numerical and experimental data while retaining its robustness and efficiency.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

A Systematic Interpretation of Subsurface Proppant Concentration from Drilling Mud Returns: Case Study from Hydraulic Fracturing Test Site (HFTS-2) in Delaware Basin

The aim of this study is generation and validation of a proppant log using analysis of drilling mud returns for child wells. Proppant log provides qualitative as well as quantitative insights into spatial distribution of proppant sand particles from prior stimulation of parent wells. While the basic methodology was developed and formalized during analysis of material collected from through fracture cores at Hydraulic Fracturing Test Site in Midland Basin (HFTS – 1), the test wells at HFTS – 2 in the neighboring Delaware Basin allowed the opportunity to validate the workflow on actual mud return samples from subsurface. As a child well is being drilled, periodic mud return samples are collected at the rig site and preserved for analysis. The workflow involves systematic cleaning of the samples including various steps such as washing, drying and segregation of samples into relevant size fractions of interest (< Mesh 20) based on specifications of pumped sand during stimulation of the parent well. Clean samples are imaged using high resolution transparency scanning. Scan images are then systematically analyzed for particles of interest using computer vision techniques. Sample counts are further validated using elemental analysis of smaller sub-samples at various depths of interest. This step is necessary to isolate proppant versus other naturally occurring minerals such as sulphates and carbonates which show similar optical properties. We successfully correlated proppant distribution against the existing parent well and validated propped versus relatively un-propped zones for a child well at the test site. The advantage of testing the proppant log concept at the HFTS – 2 site is the plethora of additional diagnostic data that is available to validate our primary observations. We can correlate spatial proppant distribution against variability in stimulation response based on independent observations such as image logs, microseismic attributes as well as DAS response, all of which tend to corroborate one another. One of our significant successes was being able to describe varying degrees of impact of the parent well along the lateral length of a stimulated child well. Our workflow represents a systematic and one-of-a-kind interpretation of spatial proppant distribution while drilling child wells. This provides unique opportunities to better understand the current state of the Downloaded from http://onepetro.org/URTECONF/proceedings-pdf/21URTC/2-21URTC/D021S031R003/2477415/urtec-2021-5189-ms.pdf/1 by Carol Worster on 28 February 2022 URTeC 5189 2 reservoir being targeted including zones which are likely more drained relative to others and how the planned completion of the child well can be improved. Lastly, this log can be useful is validating optimal well spacing in relatively new fields under development.

58 GEOSCIENCES↗

NASA NTRS2013

Compact Focal Plane Assembly for Planetary Science

A compact radiometric focal plane assembly (FPA) has been designed in which the filters are individually co-registered over compact thermopile pixels. This allows for construction of an ultralightweight and compact radiometric instrument. The FPA also incorporates micromachined baffles in order to mitigate crosstalk and low-pass filter windows in order to eliminate high-frequency radiation. Compact metal mesh bandpass filters were fabricated for the far infrared (FIR) spectral range (17 to 100 microns), a game-changing technology for future planetary FIR instruments. This fabrication approach allows the dimensions of individual metal mesh filters to be tailored with better than 10- micron precision. In contrast, conventional compact filters employed in recent missions and in near-term instruments consist of large filter sheets manually cut into much smaller pieces, which is a much less precise and much more labor-intensive, expensive, and difficult process. Filter performance was validated by integrating them with thermopile arrays. Demonstration of the FPA will require the integration of two technologies. The first technology is compact, lightweight, robust against cryogenic thermal cycling, and radiation-hard micromachined bandpass filters. They consist of a copper mesh supported on a deep reactive ion-etched silicon frame. This design architecture is advantageous when constructing a lightweight and compact instrument because (1) the frame acts like a jig and facilitates filter integration with the FPA, (2) the frame can be designed so as to maximize the FPA field of view, (3) the frame can be simultaneously used as a baffle for mitigating crosstalk, and (4) micron-scale alignment features can be patterned so as to permit high-precision filter stacking and, consequently, increase the filter bandwidth and sharpen the out-of-band rolloff. The second technology consists of leveraging, from another project, compact and lightweight Bi0.87Sb0.13/Sb arrayed thermopiles. These detectors consist of 30-layer thermopiles deposited in series upon a silicon nitride membrane. At 300 K, the thermopile arrays are highly linear over many orders of magnitude of incident IR power, and have a reported specific detectivity that exceeds the requirements imposed on future mission concepts. The bandpass filter array board is integrated with a thermopile array board by mounting both boards on a machined aluminum jig.

Brown, Ari↗

NASA NTRS1995

Methodology for simulation of unsteady flows to determine the time-dependent interference between stationary and moving boundaries

A new methodology is developed to simulate unsteady flows about prescribed and aerodynamically determined moving boundary problems. The method couples the fluid dynamics and rigid-body dynamics equations to capture the time-dependent interference between stationary and moving boundaries. The unsteady, compressible, inviscid (Euler) equations are solved on dynamic, unstructured grids by an explicit, finite-volume, upwind method. For efficiency, the grid adaptation is performed within a window around the moving object. The Eulerian equations of the rigid-body dynamics are solved by a Runge-Kutta method in a non-inertial frame of reference. The two-dimensional flow solver is validated by computing the flow past a sinusoidally-pitching airfoil and comparing these results with the experimental data. The overall methodology is used for two two-dimensional examples: the flow past an airfoil which is performing a three-degrees-of-freedom motion in a transonic freestream, and the free-fall of a store after separation from a wing-section. Then the unstructured mesh methodology is extended to three-dimensions to simulate unsteady flow past bodies in relative motion, where the trajectory is determined from the instantaneous aerodynamics. The flow solver and the adaptation scheme in three dimensions are validated by simulating the transonic, unsteady flow around a wing undergoing a forced, periodic, pitching motion, and comparing the results with the experimental data. To validate the trajectory code, the six-degrees-of-freedom motion of a store separating from a wing was computed using the experimentally determined force and moment fields, then comparing with an independently generated trajectory. Finally, the overall methodology was demonstrated by simulating the unsteady flowfield and the trajectory of a store dropped from a wing. The methodology, its computational cost notwithstanding, has proven to be accurate, automated, easy for dynamic gridding, and relatively efficient for the required man-hours.

Singh, Kamakhya Prasad↗

DOE OSTI2024

Validation Exercise of a Coarse Finite Element Model of Laser Welds

The objective of this project is to validate low-fidelity models of 304L to 304L stainless steel partial-penetration laser welds for thin sheets. Low-fidelity means that the weld is represented by coarsely meshed element blocks. Here, the hexahedral element size is approx imately half the weld penetration depth. The material behavior of the block is represented by a J2 plasticity model with a Voce hardening function. The source of the data used in this work is an extensive experimental study conducted by Sharlotte Kramer (1528) and published in 2015. Figure 1 shows a cross-section of the weld of interest. The nominal thickness of the sheets is 0.063 in. while the target penetration depth of the weld is in the range of 0.028 to 0.032 in., extending about half the sheet thickness. Uniaxial tension tests provided data for calibration of base material and weld models. Results of two validation geometries were also provided. The principal validation geometry is shown in Fig. 2. It consists of a plate specimen with in-plane dimensions 6 in × 2.875 in loaded in tension. A circular plug with a 1.5 in. diameter was cut from the center of the plate and then welded in place. The details of the welding schedule are given. An important assumption is that the welds in the calibration and validation specimens have similar geometric and material properties as those in the validation tests. The task was to first calibrate models for the base material and the welds and then simulate the validation tests until the point of weld first failure.

36 MATERIALS SCIENCE↗