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NASA NTRSDate not supplied

Simulating Underexpanded Jets in Martian and Lunar Environments

As part of the Game Changing Development (GCD) Program, funded by NASA’s Space Technology Mission Directorate (STMD), the development of simulation capability for the prediction of extra-terrestrial Plume Surface Interaction (PSI) environments has been undertaken by the Fluid Dynamics Branch at NASA/MSFC. The GCD PSI Project, planned to be accomplished over a four year period, contains a Predictive Simulation Capability (PSC) Element focused on creating simulation capability for the reliable and accurate prediction of PSI in Martian (~650 Pa) and Lunar (vacuum) ambient environments. In addition to the PSC Element, the PSI Project also contains a companion Ground Testing Element for development of focused datasets for validation of predictive capability as well as a Flight-focused Instrumentation Element. This paper describes the activities and accomplishments in the past year for the Prediction of Plume Flow in low pressure environments component of the PSI Project. While the Loci/Chem Computational fluid dynamics (CFD) application has been validated and used extensively for simulating launch environments in atmospheric conditions, use of this tool for simulating supersonic plumes at Mars-like ambient pressure requires further validation. CFD simulations of underexpanded jets have been performed using Loci/Chem for Mars-like conditions to predict several metrics for steady laminar, turbulent, and impinging plumes. The CFD results are compared with an experimental data set for low Reynolds number plumes at these conditions in order to evaluate the current capability of the Loci/Chem tool for these types of environments. The CFD validation results to date show reasonable agreement with the experimental data across all of the metrics of interest for the configurations considered. The Loci/Chem-Boltzmann CFD application is a hybrid continuum/rarefied flow solver which extends modeling capabilities to very low pressure environments such as those on the Moon. The Loci/Chem-Boltzmann solver uses a gradient-based continuum breakdown criterion to restrict solution of the computationally expensive Boltzmann equation to only a subset of the domain, while using the Navier-Stokes equations elsewhere. This CFD application is under active development, and current efforts toward establishing production ready capability for evaluating Lunar plume surface interactions are well under way. Initial simulations of an Apollo LEM indicate that several regions of the flow require solving the Boltzmann equations due to extreme rarefaction. Early simulations are promising, indicating reasonable overall computational time for a full 3D human scale lander simulation.

Thomas Shurtz↗

DOE OSTI2021

Polyelectrolyte Complex Coacervation across a Broad Range of Charge Densities

Polyelectrolyte complex coacervates of homologous (co)polyelectrolytes with a near-ideally random distribution of a charged and neutral ethylene oxide comonomer were synthesized. The unique platform provided by these building blocks enabled an investigation of the phase behavior across charge fractions 0.10 ≤ f ≤ 1.0. Experimental phase diagrams for f = 0.30–1.0 were obtained from thermogravimetric analysis of complex and supernatant phases and contrasted with molecular dynamics simulations and theoretical scaling laws. At intermediate to high f, a dependence of polymer weight fraction in the salt-free coacervate phase (w P,c ) of w P,c ~ f 0.37±0.01 was extracted; this trend was in good agreement with accompanying simulation predictions. Below f = 0.50, w P,c was found to decrease more dramatically, qualitatively in line with theory and simulations predicting an exponent of 2/3 at f ≤ 0.25. Preferential salt partitioning to either coacervate or supernatant was found to be dictated by the chemistry of the constituent (co)polyelectrolytes.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Demonstration and performance testing of extreme-resolution simulations with static meshes on Summit (CPU & GPU) for a parked-turbine configuration and an actuator-line (mid-fidelity model) wind farm configuration (ECP-Q4 FY2020 Milestone Report)

The goal of the ExaWind project is to enable predictive simulations of wind farms comprised of many megawatt-scale turbines situated in complex terrain. Predictive simulations will require computational fluid dynamics (CFD) simulations for which the mesh resolves the geometry of the turbines and captures the rotation and large deflections of blades. Whereas such simulations for a single turbine are arguably petascale class, multi-turbine wind farm simulations will require exascale-class resources. The primary physics codes in the ExaWind simulation environment are Nalu-Wind, an unstructured-grid solver for the acoustically incompressible Navier-Stokes equations, AMR-Wind, a block-structured-grid solver with adaptive mesh refinement capabilities, and OpenFAST, a wind-turbine structural dynamics solver. The Nalu-Wind model consists of the mass-continuity Poisson-type equation for pressure and Helmholtz-type equations for transport of momentum and other scalars. For such modeling approaches, simulation times are dominated by linear-system setup and solution for the continuity and momentum systems. For the ExaWind challenge problem, the moving meshes greatly affect overall solver costs as reinitialization of matrices and recomputation of preconditioners is required at every time step. The choice of overset-mesh methodology to model the moving and non-moving parts of the computational domain introduces constraint equations in the elliptic pressure-Poisson solver. The presence of constraints greatly affects the performance of algebraic multigrid preconditioners.

17 WIND ENERGY↗

NASA NTRSDate not supplied

Qualitative Comparison of Pathfinder Three-Dimensional Transient Gas Granular Simulation Results to Imagery from a Subscale, Reduced Pressure Plume Surface Interaction Ground Test

NASA’s Game Changing Development Program, funded by NASA’s Space Technology Mission Directorate, the development of simulation capability for the prediction of extra-terrestrial Plume Surface Interaction (PSI) environments has been undertaken by the Fluid Dynamics Branch at NASA/MSFC. The PSI Project, planned to be completed over a four year period, contains a Predictive Simulation Capability (PSC) Element focused on creating simulation capability for the reliable and accurate prediction of PSI in Martian (~600 Pa) and Lunar (vacuum) ambient environments. In addition to the PSC Element, the PSI Project also contains a companion Ground Testing Element for development of focused datasets for validation of predictive capability as well as a Flight-focused Instrumentation Element. This paper describes the first Pathfinder three-dimensional, transient simulation of the test configuration used to acquire erosion and cratering test data as part of the Physics Focused Ground Test conducted by the PSI Project in FY2021. This first pathfinder simulation was conducted using the Loci/GGFS (Gas Granular Flow Solver), a computational fluid dynamics tool developed in part with funding provided by the PSI Project. Crater growth and ejecta flow paths from the pathfinder simulation is compared to raw high-speed imagery PFGT results of the crater growth. There is significant similarity of test and simulation to warrant expending resources on a more rigorous quantitative Validation Assessment.

J S West↗

NASA NTRSDate not supplied

Qualitative Comparison of Pathfinder Three-Dimensional Transient Gas Granular Simulation Results to Imagery from a Subscale, Reduced Pressure Plume Surface Interaction Ground Test

Jeff West↗

NASA NTRS2020

Toward More Realistic Simulation and Prediction of Dust Storms on Mars

Major (regional and global)dust storms dominate weather and climate variability on present-day Mars. Absorption and scattering of visible and IR radiation by dust strongly affect the thermal state of the thin Mars atmosphere, while dust provides condensation nuclei for water and CO2 cloud particles, which also affect radiative fluxes. Global dust storms (GDS) occur ~three times per Mars decade and to date have been observed in only northern fall and winter,when the global circulation is strongest. Tenfold increases in column dust opacity are typical during GDS, with intense vertical motions transporting dust to far higher altitudes than usual. The key processes and feedbacks that produce GDS remain poorly understood, hence current atmospheric models fail to self-consistently simulate observed dust storm activity. This means we have no predictive capability for when GDS may occur, either now or in Mars’s past. And crucially, due to the huge impact of GDS on the atmosphere and surface, our lack of ability to simulate realistic dust storms has major implications for Mars science and exploration: from understanding the present climate (§2.1),to modeling past climates and water cycles (§2.2), to exploring how wind, water, and dust cycles varied over time to interpret geology and assess potential habitability(§2.3), to quantifying and mitigating risks posed to Mars missions (§2.4)

Claire E Newman↗

NASA NTRS1974

Experimental study of the effectiveness of cylindrical plume simulators for predicting jet-on boattail drag at Mach numbers up to 1.30

An investigation has been conducted in a 16-foot transonic tunnel to determine the effectiveness of utilizing solid circular cylinders to simulate the jet exhaust plume for a series of eight nacelle-mounted isolated circular-arc afterbodies. This investigation was conducted at Mach numbers from 0.40 to 1.30 at an angle of attack of 0. Plume simulators with simulator diameter to nozzle-exit diameter ratios of 0.82, 0.88, 0.98, and 1.00 were investigated. Results of this investigation indicate that use of one of the larger diameter simulators at all Mach numbers would generally result in pressure-coefficient distributions and drag coefficients useful for preliminary design work.

Reubush, D. E.↗

DOE OSTI2020

Impact of boundary layer simulation on predicting radioactive pollutant dispersion: a case study for HANARO Research Reactor using the WRF-MMIF-CALPUFF modeling system

Wind plays an important role in cases of unexpected radioactive pollutant dispersion, deciding distribution and concentration of the leaked substance. The accurate prediction of wind has been challenging in numerical weather prediction models, especially near the surface because of the complex interaction between turbulent flow and topographic effect. As such, in this study, we investigated the characteristics of atmospheric dispersion of radioactive material (i.e. 137 Cs) according to the simulated boundary layer around the HANARO research nuclear reactor in Korea using the Weather Research and Forecasting (WRF)-Mesoscale Model Interface (MMIF)-California Puff (CALPUFF) model system. We examined the impacts of orographic drag on wind field, stability calculation methods, and planetary boundary layer parameterizations on the dispersion of radioactive material under a radioactive leaking scenario. We found that inclusion of the orographic drag effect in the WRF model improved the wind prediction most significantly over the complex terrain area, leading the model system to estimate the radioactive concentration near the reactor more conservatively. We also emphasized the importance of the stability calculation method and employing the skillful boundary layer parameterization to ensure more accurate low atmospheric conditions, in order to simulate more feasible spatial distribution of the radioactive dispersion in leaking scenarios.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Predictive Flow Simulation with the P2R Model for the 200-IA-1 Preliminary Remediation Goal Saturated Zone Abstraction

In order to develop and evaluate alternatives for remediation of waste sites constituting the 200-IA-1 Operable Unit (OU), a focused feasibility study (FFS) is currently underway. The 200-IA-1 OU FFS requires preliminary remediation goals (PRGs) protective of groundwater be evaluated which includes estimates of fate and transport of contaminants in the groundwater from multiple sources within the Central Plateau Inner Area. This document details the application of the Plateau-to-River (P2R) Model version 8.3 to predict the flow of groundwater on the Central Plateau for the 10,000-year simulation to support the 200-IA-1 OU PRG calculation. The simulated flow field will support the simulation of fate and transport of contaminants for use in estimating peak unit-length concentration as part of the 200-IA-1 OU PRG calculation presented in a separate environmental calculation file (ECF) (ECF-200IA1-20-0108, Determination of Preliminary Remediation Goals for 200-IA-1 Source Operable Unit).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

Predictive ALEGRA Simulations of the Mach Wave Concept on the Z Machine

This high level presentation introduces the Sandia Z machine, dynamic materials properties experiments including the Mach Wave concept, and Alegra magnetohydrodynamic modeling for a technical audience. Alegra models are shown to be highly capable, with predictive capabilities limited only by the quality and accuracy of material models.

Boerner, Jeremiah James [Sandia National Laborator↗

DOE OSTI2022

Computational Fluid Dynamics Simulations to Predict Oxidation in Heat Recovery Steam Generator Tubes

Heat Recovery Steam Generators (HRSGs) are widely used across United States in combined cycle power plants to recover waste heat from the gas turbine (GT). HRSGs are used either to generate electricity or to produce process steam for industrial applications. The primary components of HRSG consists of a duct and a heat exchanger (HX). It is known across the power industry that the high temperature oxidation and ensuing exfoliation problem is a major cause for the damage of HX materials of HRSG. Alloys and/or coatings that can prevent or mitigate oxidation are very expensive, therefore they must be used or applied on the select regions of the HX tubes where the tendency of oxide formation is the highest. The main goal of this project is to identify such regions through Computational Fluid Dynamics (CFD) simulations. Therefore, in this work, we developed a CFD framework using commercial code StarCCM+ for the prediction of the fluid flow and heat transfer in a HRSG and associated oxidation inside the tubes of the HX. The developed CFD framework was verified and validated with experimental data before deployment. We also developed an innovative method to model the effect of the fins on the heat transfer and the pressure drop using a porous media model (PMM) approach to keep the mesh size within reasonable limits. After validation, we performed high-fidelity CFD simulations of a real-scale HRSG using the PMM, with High Performance Computing (HPC) resources of ORNL. From the simulation results, we acquired oxide thickness maps for all the tubes of the select HX sections of HRSG prone to oxidation. These oxide maps can inform regions of the HX tubes that requires oxide-resistant coatings, thereby guiding engineers for cost-efficient manufacturing of the HX that can combat oxidation in HRSGs.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Gas-Particle Interaction Model Development in Plume Surface Interaction Erosion and Cratering

The development of a predictive simulation capability for extra-terrestrial Plume Surface Interaction (PSI) environments is undertaken by the Fluid Dynamics Branch at NASA/MSFC under the Game Changing Development (GCD) Program funded by NASA’s Space Technology Mission Directorate (STMD). Predictive simulation capability for propulsive Martian and Lunar landing PSI requires accurate modeling of the complex high-speed plume impingement and resulting gas/particle-cloud and ejecta stream formation. Physics modeling gap analysis during formulation of the PSI project scope identified two particular phenomena of first order importance in gas-particle interactions that lacked existing modeling formulations. The first arises from the lack of models capturing the unsteady drag forces imparted on particles by the rapidly expanding supersonic compressible flow. The second addresses the fluctuating forces and dispersions imparted on both the particle and the fluid resulting from the interference and wake turbulence generated by close proximity particle clouds, dubbed the Particle Turbulent Kinetic Energy(PTKE). Their first order significance has been identified in experiments, but simulation models currently do not exist for either effect. The development of models and the eventual implementation into the Eulerian Gas-Granular Flow Solver (GGFS) simulation tools was constructed as one of four major tasks of the PSI project. In this process, data on particle kinetics and gas-particle interactions are collected from carefully designed experiments of particles embedded in jets. The effects observed in the experiments are then replicated in high-fidelity particle-resolved CFD simulations to inform the formulation of improvements to particle phase drag models for implementations in the more efficient Eulerian-Lagrangian CFD simulations. The resulting models are ultimately ported to the Eulerian-Eulerian models applied for most efficient simulations in PSI production application tools. This paper describes the activities and accomplishments of the past year in the gas-particle interaction modeling task of the PSI project.

Jeff West↗

DOE OSTI2025

Meshfree simulation and prediction of recrystallized grain size in friction stir processed 316L stainless steel

Friction stir processing (FSP) is a promising solid-phase microstructural modification technique that can repair and enhance damaged stainless steel surfaces exposed to harsh environments. The quality of the repaired material is closely correlated to the recrystallized grain size in the stir zone (SZ), which is influenced by the thermomechanical conditions dictated by FSP process parameters. Thus, establishing a reliable relationship between these parameters and recrystallized grain size in the SZ is crucial for optimizing repair quality. However, existing experimental approaches often rely on indirect temperatures measured far from the SZ, along with rough strain rate estimations, which are imprecise and time-consuming. Meanwhile, existing mesh-based modeling methods usually face numerical challenges when dealing with the large material deformations inherent in FSP. Here, to address these issues, this study introduces a meshfree process model for FSP based on the smoothed particle hydrodynamics (SPH) method, aimed at predicting process conditions under different parameters. The model is validated using experimental data from 11 combinations of tool traverse and rotation speeds on 316 L stainless steel. Correlations between process parameters, material flow, temperature, strain, strain rate, and recrystallized grain size are revealed through SPH simulations and electron backscatter diffraction (EBSD) imaging. The results show that in situ SZ temperatures range from 1071 to 1322°C, which exceed the tool temperature by over 300°C. Furthermore, SZ temperature, strain rate, and grain size increase monotonically with higher tool temperature and faster traverse speed. A relationship is then established between the model-predicted Zener-Hollomon parameter and the recrystallized grain size based on EBSD data, expressed as ln(d) = -0.364 ln(Z) + 14.673. Finally, this relationship exhibits satisfactory accuracy with errors of less than 26.9% in predicting grain sizes at various SZ locations, which offers valuable insights for optimizing FSP repair processes for 316 L stainless steel.

316L stainless steel↗

DOE OSTI2020

Short-wavelength-sensitive 2 (Sws2) visual photopigment models combined with atomistic molecular simulations to predict spectral peaks of absorbance

For many species, vision is one of the most important sensory modalities for mediating essential tasks that include navigation, predation and foraging, predator avoidance, and numerous social behaviors. The vertebrate visual process begins when photons of the light interact with rod and cone photoreceptors that are present in the neural retina. Vertebrate visual photopigments are housed within these photoreceptor cells and are sensitive to a wide range of wavelengths that peak within the light spectrum, the latter of which is a function of the type of chromophore used and how it interacts with specific amino acid residues found within the opsin protein sequence. Minor differences in the amino acid sequences of the opsins are known to lead to large differences in the spectral peak of absorbance (i.e. the λ max value). In our prior studies, we developed a new approach that combined homology modeling and molecular dynamics simulations to gather structural information associated with chromophore conformation, then used it to generate statistical models for the accurate prediction of λ max values for photopigments derived from Rh1 and Rh2 amino acid sequences. In the present study, we test our novel approach to predict the λ max of phylogenetically distant Sws2 cone opsins. To build a model that can predict the λ max using our approach presented in our prior studies, we selected a spectrally-diverse set of 11 teleost Sws2 photopigments for which both amino acid sequence information and experimentally measured λ max values are known. The final first-order regression model, consisting of three terms associated with chromophore conformation, was sufficient to predict the λ max of Sws2 photopigments with high accuracy. This study further highlights the breadth of our approach in reliably predicting λ max values of Sws2 cone photopigments, evolutionary-more distant from template bovine RH1, and provided mechanistic insights into the role of known spectral tuning sites.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

A multiscale anisotropic polymer network model coupled with phase field fracture

The study of polymers has continued to gain substantial attention due to their expanding range of applications, spanning essential engineering fields to emerging domains like stretchable electronics, soft robotics, and implantable sensors. These materials exhibit remarkable properties, primarily stemming from their intricate polymer chain network, which, in turn, increases the complexity of precisely modeling their behavior. Especially for modeling elastomers and their fracture behavior, accurately accounting for the deformations of the polymer chains is vital for predicting the rupture in highly stretched chains. Despite the importance, many robust multiscale continuum frameworks for modeling elastomer fracture tend to simplify network deformations by assuming uniform behavior among chains in all directions. Recognizing this limitation, our study proposes a multiscale fracture model that accounts for the anisotropic nature of elastomer network responses. At the microscale, damage in the chains is assumed to be driven by both the chain's entropy and the internal energy due to molecular bond distortions. In order to bridge the stretching in the chains to the macroscale deformation, we employ the maximal advance path constraint network model, inherently accommodating anisotropic network responses. As a result, chains oriented differently can be predicted to exhibit varying stretch and, consequently, different damage levels. To drive macroscale fracture based on damages in these chains, we utilize the micromorphic regularization theory, which involves the introduction of dual local-global damage variables at the macroscale. The macroscale local damage variable is obtained through the homogenization of the chain damage values, resulting in the prediction of an isotropic material response. The macroscale global damage variable is subjected to nonlocal effects and boundary conditions in a thermodynamically consistent phase field continuum formulation. Moreover, the total dissipation in the system is considered to be mainly due to the breaking of the molecular bonds at the microscale. To validate our model, we employ the double-edge notched tensile test as a benchmark, comparing simulation predictions with existing experimental data. Additionally, to enhance our understanding of the fracturing process, we conduct uniaxial tensile experiments on a square film made up of polydimethylsiloxane (PDMS) rubber embedded with a hole and notches and then compare our simulation predictions with the experimental observations. Furthermore, we visualize the evolution of stretch and damage values in chains oriented along different directions to assess the predictive capacity of the model. In conclusion, the results are also compared with another existing model to evaluate the utility of our model in accurately simulating the fracture behavior of rubber-like materials.

42 ENGINEERING↗

NASA NTRS1999

Dynamic Altitude Simulation System Performance Modeling

The "Dynamic Altitude Simulation Prediction Program," DASSPP, is a program to predict the transient response of an engine, test cell, ejector system under engine shutdown conditions. These transients are important to know so that corrective modifications can be adapted to prevent any damage to the engine or test cell. The "Dynamic Altitude System Simulation Prediction Program," DASSPP, is a major rewrite of the existing program "RL-1000" written in BASIC. The RL-1000 program was written to analyze the transients of the RL-10 system only. The new program is written to run in Excell 97 and utilizes the Visual BASIC language in Excell. The program has many added features not included in the original "Rl-1000" program. The program utilizes the ejector models developed during the summer of 1997. The new program is very user friendly and utilizes a dialog box for data input.

LaFrance, Leo J.↗

DOE OSTI2025

Uncertainties in the effects of organic aerosol coatings on polycyclic aromatic hydrocarbon concentrations and their estimated health effects

We used the CAM5 model to examine how different particle-bound polycyclic aromatic hydrocarbon (PAH) degradation approaches affect the spatial distribution of benzo(a)pyrene (BaP). Three approaches were evaluated: NOA (no effect of OA coatings state on BaP), shielded (viscous OA coatings shield BaP from oxidation under cool and dry conditions) and ROI-T (viscous OA coatings slow BaP oxidation in response to temperature and humidity). Results show that BaP concentrations vary seasonally, influenced by emissions, deposition, transport and degradation approach, all of which are influenced by meteorological conditions. All simulations predict higher population-weighted global average (PWGA) fresh BaP concentrations during December–January–February (DJF) compared to June–July–August (JJA), due to increased emissions from household activities and reduced removal processes during colder months. The shielded and ROI-T approaches, which account for OA coatings, result in 2–6 times higher BaP concentrations in DJF compared to NOA. The shielded simulation predicts the highest PWGA fresh BaP concentration (1.3 ng m −3 ), with 90 % of BaP protected from oxidation. In contrast, the ROI-T approach forecasts lower concentrations in middle to low latitudes, as it assumes less effective OA coatings under warmer, more humid conditions. Evaluations against observed BaP concentrations show the shielded approach performs best, with a normalized mean bias (NMB) within ± 20 %. The combined incremental lifetime cancer risk (ILCR) for both fresh and oxidized PAHs is similar across simulations, emphasizing the importance of considering both forms in health risk assessments. This study highlights the critical role of accurate degradation approaches in PAH modeling.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

DOE OSTI2025

Magnetohydrodynamic simulations preliminarily predict the habitability and radio emission of TRAPPIST-1e

TRAPPIST-1e, an Earth-sized exoplanet in the habitable zone of the nearby M dwarf TRAPPIST-1, may experience magnetospheric responses that vary with stellar space weather, which could potentially influence both its habitability and radio emissions. Our objective is to investigate how different Earth-like magnetospheric configurations of TRAPPIST-1e – specifically variations in dipolar magnetic field strength and axial tilt – respond to diverse stellar space weather conditions, including events analogous to coronal mass ejections (CMEs), and to assess their implications for potential habitability and expected radio emissions. We conducted 3D magnetohydrodynamic simulations of the TRAPPIST-1e system using the PLUTO code in spherical coordinates. The planetary magnetic field was modelled as dipolar, with equatorial strengths from Earth-like to several times stronger. The dipole axis spans a representative range of axial tilts. We investigate four stellar wind environments, from sub-Alfvénic flow to CME-like disturbances. Planetary shielding was quantified based on the magnetopause standoff distance, and radio powers were estimated via empirical scaling laws. Our simulations show that both shielding and radio power depend strongly on the magnetic configuration. Stronger fields increase protection, while larger tilts reduce it. Radio power increases with both field strength and tilt across all wind regimes. An Earth-like magnetic field can provide effective shielding even under intense CMEs, whereas high tilts require stronger fields. Predicted radio powers reach ~10 20 erg s −1 during CMEs, making bursts from close-in, magnetised planets more detectable. However, for TRAPPIST-1e, the maximum cyclotron frequency lies below the Earth’s ionospheric cutoff (~10 MHz), making ground-based detection currently infeasible.

Sun: magnetic fields↗