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DOE OSTI2026

Powered By SAM [Slides]

The System Advisor Model(TM) (SAM) is a free, open-source desktop application for techno-economic analysis of energy technologies. By combining detailed performance modeling with financial analysis, SAM allows users to assess technology trade-offs, explore future scenarios, and make informed decisions about energy investments. Users also have access to model details and the ability to embed SAM's core models in their own applications. This webinar, hosted by National Laboratory of the Rockies researchers Janine Keith and Matt Prilliman, highlights how this widely used modeling tool supports data-driven decision-making for energy systems.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS2019

Physics-Based Modeling and Simulation of Emerging Battery Technologies for Aerospace

Recently there is a growing interest in the aviation sector to reduce air and noise pollution. Electrochemical energy storage devices such as batteries coupled with a distributed electric propulsion system can reduce noise concerns as well as emissions and allow the concept of Urban Air Mobility to come to fruition. The battery performance needs to improve considerably compared from current state-of-art Li-ion battery (about 200Wh/Kg) to realize all-electric passenger jet for short flights (up to 690 miles). NASA is exploring lithium-oxygen battery chemistry to power hybrid (battery powered electrical system) and all-electric aircraft for short distance and long-distance flights. Li-O2 is one of the advanced Li-ion technologies that promise to provide specific energy of more than 750Wh/Kg. For this presentation, we present our work on improving power density of Li-O2 batteries through the use of multiphysics simulations. Next, a path is outlined to port these model to simulate performance for a new battery chemistry for space application, Li-CO2. Li-CO2 uses carbon dioxide as the active material instead of oxygen. Although this technology is in its early development, the offers two benefits: it can be used as a CO2 scrubber, as oxygen is one of the by-products on charging, and as a backup or a standalone battery for various Mars or Venus missions, where the carbon dioxide content in the atmosphere is high and need battery to operate at higher temperatures.

Mehta, Mohit↗

DOE OSTI2026

Optical transparency of LiF (100) shock compressed to ∼360 GPa

High-purity [100] lithium fluoride (LiF) is the most widely used optical window in dynamic compression experiments due to its wide bandgap and well-characterized mechanical response. Recent plate-impact experiments established the [100] LiF Hugoniot to ∼230 GPa and demonstrated shock-induced melting onset at 182 GPa with complete melting by 195 GPa; theoretical models predict LiF optical transparency to nearly 900 GPa. To experimentally examine the optical transparency of [100] LiF at higher pressures and in the liquid state, laser-driven shock experiments were performed at peak stresses ranging from 223 to 363 GPa. Optical response was examined by measuring the particle velocity histories at the Kapton/LiF interface using laser interferometry at 532 and 1550 nm wavelengths; in-material particle velocities were obtained using established refractive-index corrections. Continuous photonic Doppler velocimetry fringes were observed across the entire stress range, demonstrating that LiF remains transparent to 1550 nm light throughout the multi-megabar regime investigated. At 532 nm, fringe visibility depended on the reflector coating: aluminum mirrors provided signals to ∼235 GPa, while gold mirrors extended this limit to 270.5 GPa, indicating that the shorter-wavelength response is likely sensitive to experimental configuration rather than to the loss of LiF transparency. Continued optical transparency to at least 360 GPa indicates that shock-melted LiF does not display bandgap closure over the stress range explored. Furthermore, these results provide direct experimental constraints on the high-pressure optical response and establish LiF (100) as a robust optical window material for laser-driven dynamic compression experiments approaching 400 GPa.

Renganathan, P. [Argonne National Laboratory (ANL)↗

DOE OSTI2025

Numerical simulation of frost formation and heat transfer on fin-and-tube heat exchangers in turbulent cross-flow

Frost formation in fin-and-tube heat exchangers in turbulent cross-flow presents significant challenges in industrial refrigeration applications, affecting heat transfer efficiency and operational reliability. The purpose of this work is to investigate frost deposition and growth on a staggered bank of a fin-and-tube freezer coil under turbulent forced convection conditions. The focus here is on investigating conditions that closely replicate real-world scenarios in large walk-in industrial freezers. Using a direct numerical simulation approach, we examine the flow dynamics and thermal behaviour in the presence of frost, considering turbulent regimes characterized by a Reynolds number in the range 1050 ≤ R e D , avg ≤ 4800 , with the characteristic length being the outer diameter of the tube and the velocity being the bulk fluid velocity between the plates (fins). Computational fluid dynamics simulations are employed to resolve the interactions between turbulent airflow and the frost layer. Our approach incorporates a modified immersed boundary method and a slow-time acceleration technique to address the complex dynamic interface between the continuously evolving frost layer and the flowing air stream. Our findings indicate that frost forms more on the sides of the finned surfaces (plates) and less on the tubes themselves. This article is part of the theme issue ‘Heat and mass transfer in frost and ice’.

Science & Technology - Other Topics↗

NASA NTRS2011

Thermal Cycling and Isothermal Deformation Response of Polycrystalline NiTi: Simulations vs. Experiment

A recent microstructure-based FEM model that couples crystal-based plasticity, the B2<-> MB190 phase transformation and anisotropic elasticity at the grain scale is calibrated to recent data for polycrystalline NiTi (49.9 at.% Ni). Inputs include anisotropic elastic properties, texture and differential scanning calorimetry data, as well as a subset of recent isothermal deformation and load-biased thermal cycling data. The model is assessed against additional experimental data. Several experimental trends are captured - in particular, the transformation strain during thermal cycling monotonically increases and reaches a peak with increasing bias stress. This is achieved, in part, by modifying the martensite hardening matrix proposed by Patoor et al. [Patoor E, Eberhardt A, Berveiller M. J Phys IV 1996;6:277]. Some experimental trends are underestimated - in particular, the ratcheting of macrostrain during thermal cycling. This may reflect a model limitation that transformation-plasticity coupling is captured on a coarse (grain) scale but not on a fine (martensitic plate) scale.

Phase Transformations↗

NASA NTRSDate not supplied

The Use of Immersion Rigs for High Temperature Hydrogen Exposure Testing within the Nuclear Thermal Rocket Element Environmental Simulator (NTREES): Thermal Soak Rig (TSR)

The Nuclear Thermal Rocket Element Environmental Simulator (NTREES) facility was purpose constructed to perform non-nuclear evaluations of nuclear thermal propulsion (NTP) system fuel materials and structures within prototypic thermochemical environments. This system has been utilized steadily in its ability to subject test specimens to thermochemical and thermohydraulic environments simulating that of an operating nuclear rocket engine. Fission heat is simulated by induction power and experiments are conducted within a ~1000 psi pressure vessel. Hydrogen is conventionally passed through the heated fuel surrogate test specimen while pressure, temperature, and gas species data are collected at various points along the experiment. In order to test fuel and material coupon samples, a class of test apparatus named “immersion rigs” are being developed and employed to more rapidly test these smaller and more technically challenging test specimen. One example of a promising potential fuel structure, Tristructural-isotropic (TRISO) particles, presents unique challenges for testing of this type. TRISO fuel micro-particles are spheroids typically on the order of 500 – 1000 μm in diameter, and exposing a batch sample to hot hydrogen requires purpose-built special test equipment. Thusly, an immersion rig was developed and successfully demonstrated to expose ~1 g of micro-particles to hydrogen gas at temperatures and pressures relevant to NTP systems for the purpose of fuel evaluation. The rig, comprised primarily of graphite and pure tungsten, houses in its core a batch of micro-particles between pucks of porous silicon carbide (SiC). This approach permits gas flow while simultaneously retaining the particles in place. Herein is a discussion of the design, analysis, fabrication, and testing of the NTREES Thermal Soak Rig (TSR).

Space Nuclear Propulsion↗

DOE OSTI2026

Nonlocal Effect of Percolated Particle Networks on Viscoelasticity of Polymer–Filler Nanocomposites: A Mesoscale Simulation Study

With nanoparticles (NPs) as fillers, polymer nanocomposites (PNCs) usually exhibit enhanced mechanical properties. However, a direct connection between the microscopic structural relaxation and macroscopic mechanical properties of PNCs remains to be established. To investigate the micro-to-macro connection, we develop a mesoscale model, in which the NPbridging polymer chains are represented by a dynamic bonded interaction between NPs, and the bulk polymer matrix is implicitly modeled by overdamped Langevin dynamics. Extensive equilibrium simulations are performed to quantify the microscopic dynamics of model PNCs. Systematic analyses of modified Rouse dynamics, dynamic structure factor, and relaxation modulus uncover that the microscopic relaxation dynamics of PNCs are significantly decelerated across different length scales because of nonlocal effects of percolated particle networks a phenomenon that has not been adequately captured in prior simulation studies. We find that NPvolume- fraction and NP-bonding-energy barrier are the two critical variables that affect bulk viscoelasticity the most. The proposed mesoscale model is versatile and provides a powerful framework for studying structure−property relations of different PNCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

Preparation of the Ice Certification of the Dornier 328 Regional Airliner By Numerical Simulation and By Ground Test

The Dornier 328, a new regional airliner, is to be qualified to FAR25/JAR25 requirements for operation into known icing conditions. All lifting surfaces are pneumatically deiced. Impingement limits were determined using a validated computational fluid dynamic (CFD) code. Wind tunnel tests with a model of the whole aircraft and the isolated empennage equipped with artificial ice shapes showed a degradation of handling characteristics due to ice accretion. Extensive two and three dimensional CFD calculations evaluated ice accretion at the deflection elevator horn. Icing tunnel tests were performed with a model of the horizontal tail with icing similitude fulfilled. The Dornier Do328 powerplant air induction system has successfully completed a program of icing tests in support of aircraft certification for operation into known icing conditions. Potential flight icing conditions were extensively analyzed using a CFD potential flow code and 3-D particle tracking routine to identify critical flight icing conditions. The tunnel test program verified the analytically predicted critical ice accretion surfaces of the air induction system, the adequacy of the ice protection provisions and demonstrated compliance with the applicable (JAR25) regulatory material.

D Welte↗

NASA NTRSDate not supplied

Natural Fiber Simulations and Analysis for Composites

As the U.S. government and the aviation industry strive to achieve net-zero carbon emissions by 2050, the Sustainable Manufacturing of Aircraft (SUMAC) project, supported by the Convergent Aeronautics Solutions (CAS) program of the National Aeronautics and Space Administration (NASA), aims to develop sustainably derived thermoplastic composites and manufacturing technologies for future aviation. A multidisciplinary team of experts drives this initiative through a collective effort. The team’s key focus areas are sustainably derived thermoplastic resins, natural fiber reinforcement, composite manufacturing, structural health monitoring, computational materials modeling, and systems analysis. This presentation will give an overview of the SUMAC project. Fiber-scale microscopy analysis characterized fiber cross sections finding that hemp and flax fibers are very deformable and non-circular (circularities of 0.2 were observed), and diameters range from submicron to 20 μm. Fiber shapes range from flattened, with aspect ratios Rlong/Rshort up to 5, to round, Rlong/Rshort =1. And Fiber core perimeters, which likely drives deformability, were calculated Pcore=7 μm. Explicit-fiber yarn simulations, parameterized from single-fiber measurements, resolved and identified slack as a cause for yarn strain-hardening tensile behavior. The bonded network model of PLA, PHA and PA11 resins captures tensile behavior, and can model an infused weave. Computational models of the weave unit cells matched the pattern (including plain, twill and triaxial braid), yarn ply (1to 2), and yarn twist from optical microscopy.

thermoplastic↗

NASA NTRSDate not supplied

Natural Fiber Simulations and Analysis for Composites

thermoplastic↗

NASA NTRS1966

Space Programs Summary No. 37-40, Volume IV for the Period June 1, 1966 to July 31, 1966, Supporting Research and Advanced Development

The Space Programs Summary is a six-volume, bimonthly publication that documents the current project activities and supporting research and advanced development efforts conducted or managed by JPL for the NASA space exploration programs.

GUIDANCE AND CONTROL↗

DOE OSTI2026

Simulation to a Newborn Supernova Remnant from a Low-mass Iron Core Star

Supernova remnant observations show a high degree of asymmetry, mixing, and inhomogeneity. These asymmetries are seeded during the early seconds of the explosion and are further enhanced and modified as the shock and ejecta move through the stellar progenitor and into the circumstellar medium. We present simulations of a 9.6 M⊙ zero-metallicity progenitor initialized after shock revival and evolved for several years when the ejecta is in the circumstellar medium. A suite of 1D and 2D simulations examines the effects of neutron-star wind and radioactive decay heating. In 1D, decay heating forms a low-density bubble that suppresses the reverse shock. While in 2D, the heating is localized to metal-rich pockets, inflating them and compressing the surrounding material into dense shells. In 3D, the neutron-star wind and decay heating modify the plume morphology, producing more large-scale structures. The extended plume morphology leads to an asymmetrical shock breakout. After breakout, the leading plumes cannot keep up with the shock front, resulting in deceleration and fragmentation by the reverse shock while retaining the large-scale asymmetry. The projected ejecta morphology and velocities are strongly viewing angle dependent. The relatively uniform metal-rich distribution does not resemble the strongly inhomogeneous ejecta structure of Cas A. The 160-isotope decay network shows that 24.4% of the radioactive heating comes from decay chains other than the canonical 56Ni chain. The low explosion energy, low 56Ni yield, and Ni/Fe ratio greater than unity suggest an observational signature similar to an electron capture supernova.

Neopane, Sudarshan [University of Tennessee (UT)]↗

NASA NTRS2026

South Asian Monsoon Response to Regional Aerosol Emission Reductions: Insights From RAMIP

Anthropogenic aerosol and associated precursor gas emissions are already declining in many regions and are likely to decline significantly by 2050, with major implications for regional climate. Unlike greenhouse gases, aerosol impacts are spatially heterogeneous and can influence climate both near emission sources and through remote teleconnections. This is particularly important for the South Asian monsoon system, where both local and remote aerosol changes can significantly affect precipitation patterns. Using simulations from the Regional Aerosol Model Intercomparison Project, we examine how local and remote aerosol emission reductions influence South Asian climate across both pre-monsoon and monsoon seasons, including weakening of the elevated heat pump (EHP) mechanism during pre-monsoon months. Our analysis employs 10-member ensembles from 10 CMIP6-era models to compare three experiments with global, South Asian, and East Asian aerosol reductions relative to a high-emission baseline (SSP3-7.0). This experimental design allows us to isolate and quantify the distinct impacts of regional emission changes. Results reveal that global aerosol reductions produce a larger all-India precipitation increase (+0.28 mm day −1 ) than South Asian reductions alone (+0.19 mm day −1 ), with the strongest regional responses over the northern Bay of Bengal, the Western Ghats and Indo-Gangetic Plains. East Asian reductions show uncertain but modest precipitation reductions of 0.2-0.6 mm day −1 over parts of west-central and eastern Indian regions. Pre-monsoon carbonaceous aerosol reductions systematically weaken the EHP, cooling the mid-troposphere over the Himalayan foothills by up to 0.4 K and producing localised anomalous descent that opposes the climatological pre-monsoon ascent. Substantial inter-model diversity exists in the spatial patterns and magnitudes of these responses, highlighting key uncertainties in aerosol–monsoon interactions. The South Asian precipitation response is driven by enhanced land–sea thermal contrast, while the pre-monsoon EHP weakening is attributable exclusively to local South Asian carbonaceous aerosol forcing rather than remote teleconnections. These findings have direct implications for air quality and climate adaptation planning across South Asia as regional aerosol emissions diverge under different development pathways.

cmip6↗

DOE OSTI2026

Iron surface corrosion in supercritical CO2 at atomic scale investigated by molecular dynamics simulations

Understanding the corrosion behavior of steels in supercritical carbon dioxide (S-CO2) is essential for ensuring the safe application of S-CO2 as a heat-transfer fluid in high-temperature energy systems, including advanced nuclear reactors. In this work, molecular dynamics (MD) simulations using ReaxFF potential are performed to explore the atomic-scale corrosion mechanisms of body-centered cubic iron (BCC-Fe) in S-CO2. The results show that CO2 molecules in S-CO2 decompose at the Fe surface, generating free C and O atoms that form Fe-C and Fe-O bonds and subsequently produce oxides and carbides. Concurrently, Fe atoms dissolve from the surface and diffuse into the S-CO2 region, resulting in interdiffusion of Fe, C and O atoms at the interface. The corrosion-layer thickness calculations show that high pressure and temperature induced by S-CO2 have stronger effects than surface orientation on the corrosion process. In addition, surface Fe atoms undergo substantial displacement under S-CO2 exposure, further accelerating corrosion. When a radiation-induced void is introduced near the Fe surface, the corrosion is enhanced. The void-matrix interface expands the reaction surface area and simultaneously induces corrosion reactions inside the bulk, resulting in a deeper penetration of C and O and thicker corrosion layers. All these results indicate that high-temperature, high-pressure and radiation-induced voids can seriously affect the corrosion of Fe in S-CO2, and must be considered to better use S-CO2 in nuclear facilities.

Li, Wenhua↗

NASA NTRSDate not supplied

Spacecraft Fire Safety Predictions using Verified Saffire Model

A model developed using Fire Dynamics Simulator (FDS) that aimed to determine the effect of a fire in a spacecraft was validated by data collected during the Saffire campaign. The model used inlet and outlet temperatures and CO 2 concentrations of the Saffire payload where fire spread was taking place to determine the amount of heat and combustion products that made it into Northrop Grumman’s Cygnus vehicle. The model was then validated using six remote sensors in various places in the vehicle, as well as a far field device (FFD) in the open zenith section that was representative of average vehicle values. The current work focuses on using the model to predict fire safety scenarios. One simulation aimed to determine the fate of HCl, which sticks to surfaces. The model prediction showed that the HCl was removed from the atmosphere rapidly. This compared well against the FFD data in the Saffire VI campaign event where a bottle of 5% HCl was released into the vehicle. An additional simulation where the Environmental Control and Life Support System (ECLSS) was shut off once the FFD reached 5 ppm of HCl showed that HCl stayed in the atmosphere considerably longer. Continuing the simulation with the ECLSS activated and after temperatures returned to their initial conditions, resulted in a rapid removal of HCL similar to that observed in the original HCl release scenario model. Finally, a simulation that used the heat release rate from a lithium-ion battery test to determine the effect it would have on a spacecraft was performed. This simulation used a heat addition rate that is considerably higher than what was determined from the burning of solid fuels in the Saffire campaign and hence produced a non-trivial temperature increase in more locations within the vehicle.

Fire Safety↗

NASA NTRSDate not supplied

Simulated Lunar Gravity Testing of VIPER Loop Heat Pipe

NASA’s Volatiles Investigating Polar Exploration Rover (VIPER) mission consists of a rover designed to explore the lunar south pole. One of the main challenges faced by the rover during the lunar polar exploration is the adverse thermal environment. Temperatures can fluctuate more than a 100°C between day and night; potentially dropping to −246°C in permanent shadow regions. To maintain the rover components within temperature limits, VIPER’s Thermal Management System (TMS) relies heavily on Loop Heat Pipes (LHPs). To assist the design of the thermal management system, an Engineering Design Unit (EDU) LHP has been tested in several opportunities under thermal vacuum (TVAC) environment. Of particular interest was the LHP performance in lunar gravity. To that end, the EDU LHP was tested at the nominal orientation within the rover assembly, vertical, and inclined such that the gravitational component acting on the LHP evaporator and condenser was 1/6g (lunar gravity is 1/6 of Earth gravity) when compared to the vertical configuration. This paper will examine the LHP conductance as one the key parameters to assess the effect of the gravity on the LHP performance.

Loop Heat Pipe↗

NASA NTRSDate not supplied

Pragmatic Stress Prediction on Additively Manufactured Coupons

Prediction of residual stresses from process parameters for additively manufactured large metal parts is computationally expensive. NASA is currently developing meter-scale parts with direct energy deposition. Practically, the predictive computational methods need to efficiently scale-up to meter-scale parts. Coupled thermal-mechanical multi-physics simulations have been developed with the pragmatic method using ABAQUS, COMSOL Multiphysics, ALE3D software. The residual stresses are a result of the manufacturing process which creates thermal cycling of the build layers. The pragmatic method uses lumped thermal layers for stress predictions to reduce computational costs. The stress predictions as well as deformations of the different codes are compared with each other and with ANSYS Additive using identical material models, boundary and initial conditions. The codes were used to simulate three different geometries: a thin wall, hollow cylinder and twin-cantilever part. The coupon parts were then manufactured with Inconel-625. The residual stresses in these parts were measured using X-ray diffraction as well as neutron beam diffraction at NIST. The stress measurements for the two technologies are compared. The pragmatic stress prediction method enabled predictions of the multi-centimeter scale parts using desktop computer workstations in only a few hours for each coupon. The results of the simulated stress predictions compared favorably with the measured stresses even though thermally lumped layers were employed. Finally, a two-meter scale nozzle was simulated using ANSYS Additive. The simulations were used to examine the build orientation trade-space with respect to resulting geometric deformation. The predicted deformations were compared to measurements of an actual subscale part manufactured with direct energy deposition.

pragmatic method↗

NASA NTRSDate not supplied

Discrete Rotational Energy for Polyatomic Molecules in Direct Simulation Monte Carlo

The environments experienced by vehicles upon entry into planetary atmospheres generally result in severe aerothermodynamic loading. These flows are characterized by the formation of strong shock waves, behind which high temperatures and non-equilibrium environments are generated, and the accurate prediction of internal energy relaxation and chemical kinetics becomes important. This manuscript focuses on the internal relaxation of the rotational energy of polyatomic molecules. Previous work has described the implementation of a discrete rotational energy model for diatomic molecules (linear rotators). Later, Gimelshein et. al extended this model to include polyatomic molecular internal energies. However, they did not include details on how to generate the particles at equilibrium conditions and centrifugal distortion was not included in their model. The purpose of the present study is to extend the afore-mentioned models to the treatment of discrete rotational energy in polyatomic molecules with the addition of centrifugal distortion. An overview of the background theory needed for the implementation of the model will be given followed by the model itself and verification of the model. For example, sampled versus Boltzmann distributions are compared in Figure 1 for CH3 (oblate rotator – two quantum numbers) and examples of thermal relaxation behavior for linear and non-linear rotators are presented in Figure 2. In addition, comparisons of thermophysical properties will be presented, as well as examples of adiabatic relaxation and application to hypersonic flow.

Rarefied Gas Dynamics↗