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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Performance evaluation of underground thermal storage integrated dual-source heat pump systems

The increasing demand for electricity stresses the existing electric grids. Buildings consume 73% of all U.S. electricity and are responsible for 30% of U.S. greenhouse gas emissions. Integrating thermal energy storage (TES) in building heating/cooling systems, which consume considerable electricity, can mitigate the challenges to electric grids. Here, this study reports on a novel thermal energy storage device integrated heat pump system to reshape the building electricity demand profile while maintaining thermal comfort. The annual performance of the proposed system has been evaluated through a dynamic system simulation with high fidelity in the Modelica platform. The dynamic model of the novel hybrid component named ‘dual purpose underground thermal battery’ was developed and validated. It was then incorporated into the system model. Given a time-of-use tariff, a rule-based control strategy was designed to shift the electric demand and switch the heat pump source for a typical single-family house in different climate zones of the United States. The system performance of the new TES-integrated dual-source heat pump was compared with that of a conventional air-source heat pump system. The results indicate that the proposed system can reduce the annual HVAC electricity cost by up to 52% while saving 45.2% on electricity consumption. In the Northern areas, the annual peak load of the HVAC system can be reduced by 64.9%. However, this reduction is less in the Southern areas as the system’s higher efficiency in winter dominates the overall energy-saving potential.

25 ENERGY STORAGE↗
DOE OSTI2021

Healing of nanocracks by collision cascades in nickel

We use molecular dynamics simulations to investigate the interaction between collision cascades and pre-existing nano-cracks in nickel (Ni). We find that collision cascades cause the cracks to heal whenever a cascade initiates a thermal spike whose core overlaps with the crack. Moreover, crack healing affects the distribution of radiation-induced defects generated during a collision cascade: defect clusters, such as dislocations and stacking fault tetrahedra, dominate in the presence of crack healing, while isolated point defects dominate in its absence. Furthermore, this work indicates that irradiation may reduce the number of pre-existing crack-like flaws in metallic components, potentially improving their mechanical resilience.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermal Gradient Effects on Local Hotspot Ignition in 1,3,5,7‐Tetranitro‐1,3,5,7‐tetrazocane (HMX)

Understanding hotspot ignition, growth, and criticality, as well as the timescales of each, is crucial for parameterizing mesoscale and continuum‐level models that rely on a statistical understanding of hotspots. However, these models often consider hotspots to have uniform temperatures or for hotspots of a given temperature and size to always behave the same. Therefore, using molecular dynamics simulations, we assess the influence of thermal distribution effects on hotspot local ignition and time to ignition in 1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocane (HMX) nanoscale hotspots. Finally, by assessing hotspots with a gradient driven from an initial two‐temperature core–shell setup, we show that small increases in the core temperature under a constant average temperature can lead to order‐of‐magnitude effects on reaction and local ignition timescales.

36 MATERIALS SCIENCE↗
DOE OSTI2025

TiSe 2 is a band insulator created by lattice fluctuations, not an excitonic insulator

TiSe 2 is a narrow-gap insulator with a rich array of unique properties. In addition to being a superconductor under certain modifications, it is commonly thought to be a rare realisation of an excitonic insulator. Below 200 K, TiSe 2 undergoes a transition from a high-symmetry ($P\bar{3}m1$) phase to a low-symmetry ($P\bar{3}c1$) charge density wave (CDW). Here we establish that it is indeed an insulator in both $P\bar{3}m1$ and $P\bar{3}c1$ phases. However, the insulating state is driven not by excitonic effects but by symmetry-breaking. In the CDW phase it is static. At high temperature, thermally driven instantaneous deviations from $P\bar{3}m1$ break the symmetry on the characteristic time scale of a phonon. Even though the time-averaged lattice structure assumes $P\bar{3}m1$ symmetry, the time-averaged energy band structure is closer to the CDW phase - a rare instance of a metal-insulator transition induced by dynamical symmetry breaking. We establish these conclusions from quasiparticle self-consistent GW (QSGW) and many-body calculations (QS$G\widehat{W}$), in combination with molecular dynamics simulations to capture the effects of thermal disorder. The many-body theory includes explicitly ladder diagrams in the polarizability, which incorporates excitonic effects in an ab initio manner. We find that the excitonic modification to the potential is weak, ruling out the possibility that TiSe 2 is an excitonic insulator.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Simulating cosmological evolution by quantum quench of an atomic Bose-Einstein condensate

In cosmological evolution, it is the homogeneous scalar field (inflaton) that drives the universe to expand isotropically and to generate standard model particles. However, to simulate cosmology, atomic gas research has focused on the dynamics of Bose-Einstein condensates (BEC) with continuously applied forces. In this paper we argue that a complementary approach needs also to be pursued; we thus consider the analog BEC experiments in a nondriven and naturally closed atomic system. We implement this using a BEC in an optical lattice which, after a quench, freely transitions from an unstable to a stable state. Furthermore, this dynamical evolution displays the counterpart “preheating,” “reheating,” and “thermalization” phases of cosmology. Importantly, our studies of these analog processes yield tractable analytic models. Additionally, of great utility to the cold atom community, such understanding elucidates the dynamics of nonadiabatic condensate preparation. Indeed, the dynamical processes discussed here are generic and in future cold atom reequilibration experiments it will be important to observe both the preheating stage, corresponding to a fragmented condensate, and the reheating stage, corresponding to a particle cloud.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Thermal Modelling of Advanced Test Reactor Fuel in a Generalized Dry Storage System

Star-CCM+, a computational fluid dynamics (CFD) software was used to conduct modeling and simulation of the thermal performance of a dry storage configuration consisting of Department of Energy Standardized Canisters (DOESCs) loaded with aluminum-clad spent nuclear fuel (ASNF.) The configuration includes nine DOESCs loaded with Advanced Test Reactor ASNF contained within a stainless steel overcanister centered in a ventilated, concrete overpack. The simulations were used to estimate the maximum temperatures reached by backfill gases inside the overcanister and DOESCs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Effects of Hydrogen Bonding on Nuclear Data Development of Liquid Anhydrous HF

Anhydrous Hydrogen Fluoride (HF) at high temperatures and pressures is used to process and manufacture nuclear fuel. As HF is often used directly with uranium, correct neutron thermal scattering cross sections are crucial to criticality safety applications. Classical molecular dynamics (CMD) simulation of the flexible HF system was used to create the thermal scattering law (TSL) and cross sections. The initial 2-site model is used in LAMMPS, and it can not capture the H-bond. To correctly represent the H-bond effects, a second, 3-site model was constructed in GROMACS. The 3-site model handled H-bonds by connecting a massless charge to the molecule. Key model parameters were compared to experimental data to verify the approach and models. To get the normalized VACF, the model was compared using hydrogen and fluorine bond length, density, potential energy, and diffusion coefficient. The phonon DOSs for both models were derived from the normalized VACF. DOSs were used to estimate the TSL ( S ( α, β )) and neutron thermal scattering cross sections for hydrogen in HF. The TSLs were evaluated using the FLASSH code with the Schofield diffusion model. It was observed that the representation of the hydrogen bonding changes the TSL's diffusional contributions. This is represented in the low energy scattering cross section, where intermolecular binding effects shift the cross section.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Vibrational fingerprints of ferroelectric HfO 2

Hafnia (HfO 2 ) is a promising material for emerging chip applications due to its high-κ dielectric behavior, suitability for negative capacitance heterostructures, scalable ferroelectricity, and silicon compatibility. The lattice dynamics along with phononic properties such as thermal conductivity, contraction, and heat capacity are under-explored, primarily due to the absence of high quality single crystals. Herein, we report the vibrational properties of a series of HfO 2 crystals stabilized with yttrium (chemical formula HfO2: xY, where x = 20, 12, 11, 8, and 0%) and compare our findings with a symmetry analysis and lattice dynamics calculations. We untangle the effects of Y by testing our calculations against the measured Raman and infrared spectra of the cubic, antipolar orthorhombic, and monoclinic phases and then proceed to reveal the signature modes of polar orthorhombic hafnia. This work provides a spectroscopic fingerprint for several different phases of HfO 2 and paves the way for an analysis of mode contributions to high-κ dielectric and ferroelectric properties for chip technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Predicting Hugoniot equation of state in erythritol with ab initio and reactive molecular dynamics

Erythritol has been proposed as an inert surrogate for developing theoretical and computational models to study aging in energetic materials. In this work, we present a comparison of mechanical and shock properties of erythritol computed using the ReaxFF reactive force field and from ab initio calculations employing density functional theory (DFT). We screened eight different ReaxFF parameterizations, of which the CHO parameters developed for hydrocarbon oxidation provide the most accurate predictions of mechanical properties and the crystal structure of erythritol. Further validation of the applicability of this ReaxFF parameterization for modeling erythritol is demonstrated by comparing predictions of the elastic constants, crystal structure, vibrational density of states, and Hugoniot curves against DFT calculations. The ReaxFF predictions are in close agreement with the DFT simulations for the elastic constants and shock Hugoniot when the crystal is loaded along its c axis but show as much as 30% disagreement in the elastic constants in the ab plane and 12% difference in shock pressures when shocked along the a or b crystal axes. Last, we compare thermomechanical properties predicted from classical molecular dynamics with those calculated using the quasi-harmonic approximation and show that quantum mechanical effects produce large discrepancies in the computed values of heat capacity and thermal expansion coefficients compared with classical assumptions. Combining classical molecular dynamics predictions of mechanical behavior with phonon-based calculations of thermal behaviors, we show that predicted shock-induced temperatures for pressures up to 6.5 GPa do not exceed the pressure-dependent melting point of erythritol.

Hu, Jing↗
DOE OSTI2022

The importance of localized modes spectral contribution to thermal conductivity in amorphous polymers

Abstract Polymers are a unique class of materials from the perspective of normal mode analysis. Polymers consist of individual chains with repeating units and strong intra-chain covalent bonds, and amorphous arrangements among chains with weak inter-chain van der Waals and for some polymers also electrostatic interactions. Intuitively, this strong heterogeneity in bond strength can give rise to special features in the constituent phonons, but such effects have not been studied deeply before. Here, we use lattice dynamics and molecular dynamics to perform modal analysis of the thermal conductivity in amorphous polymers. We find an abnormally large population of localized modes in amorphous polymers, which is fundamentally different from amorphous inorganic materials. Contrary to the common picture of thermal transport, localized modes in amorphous polymers are found to be the dominant contributors to thermal conductivity. We find that a significant portion of the localization happens within individual chains, but heat is dominantly conducted when localized modes involve two chains. These results suggest localized modes generally play a key role in thermal transport for different polymers. The results provide an alternative perspective on why polymer thermal conductivity is generally quite low and gives insight into how to potentially change it.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Fourier-like Thermal Relaxation of Nanoscale Explosive Hot Spots

Hot spots are local regions of high temperature that are widely considered to govern explosive initiation. Hot spot dynamics rests on a delicate balance between heat generation due to chemical reactions and heat loss through thermal conduction, making accurate determinations of the conductivity under extreme conditions a key component of predictive explosive models. We develop here an approach to directly determine the thermal transport properties of explosive hot spots with realistic initial structures through a combination of molecular dynamics (MD) and diffusive heat equation (HEq) modeling. Effective thermal conductivity values are determined by fitting HEq models to MD predictions of long timescale hot spot relaxation. The approach is applied to model hot spots in the molecular crystalline explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) for a range of shock strengths and two limiting cases for impact orientation. Isotropic and anisotropic HEq models yield similar results, despite TATB exhibiting some of the largest and most anisotropic thermal conductivity values for explosive near normal conditions. The conductivity is found to be a strong function of density, which parametrically captures dependence on temperature, pressure, and material state. The associated root-mean-square errors of the fitted HEq models are approximately 5% of MD predicted final equilibrium temperatures. Here, the conductivity values determined here for TATB hot spots are considerably larger than those used in a prior hot spot criticality study, which may significantly impact predictions for critical hot spot sizes. The approach provides a convenient foundation for determining the effective thermal conductivity for hot spot problems in other explosives and directly yields information on reasonable approximations that might be taken in higher-level models for those materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Rapid Load Transition for Integrated Solid Oxide Fuel Cell - Gas Turbine (SOFC-GT) Energy Systems: A Demonstration of the Potential for Grid Response

Rapid load transition is an essential requirement for integrated energy systems to maintain grid resilience as more renewable resources are added to the grid. Integrated solid oxide fuel cell - gas turbine (SOFC-GT) systems can provide high efficiency and low carbon emissions over a broad range of turndown. These hybrids also have the potential to enable rapid grid response. The challenge has been to demonstrate effective control strategies to manage load transitions. In the present study, a load transition of ~50% was achieved in 10 s using a novel but simple strategy. Power demand on the SOFC and the GT were ramped down concurrently. During this transition, the SOFC anode fuel was manipulated to maintain SOFC fuel utilization while the cathode inlet air flow and temperature were also manipulated to thermally protect the SOFC. This study was conducted using the Hybrid Performance (Hyper) facility at the National Energy Technology Laboratory (NETL) in a co-simulation environment with the Idaho National Laboratory (INL)'s grid-simulation. The load ramping strategy was tested using a hardware-based cyber-physical simulation methodology. The results demonstrate a high-fidelity representation of SOFC-GT hybrid dynamics and validation of the control strategy. Thermal and electrochemical transients indicated that the SOFC was well protected during rapid load turndown without violating operability constraints. This demonstration revealed the non-linear nature of tightly coupled SOFC-GT system components, especially the non-linear response of SOFC cathode air flow and inlet temperature controls. These results highlight the needs and challenges in developing adaptive automatic controls for autonomous rapid load transitions. This work demonstrates that SOFC-GT hybrids are a viable option to provide the fast-ramping characteristics essential to accommodate high levels of variable renewable power while maintaining grid resilience, reliability, and environmental performance. The results also demonstrate the utility of co-simulation in advancing the tightly-coupled integrated energy systems needed to meet goals for zero-carbon power generation.

DIRECT ENERGY CONVERSION,POWER TRANSMISSION AND DI↗
DOE OSTI2021

Uranium Carbide and Uranium-Metal Thermal Scattering Law Evaluations and Cross Sections [Slides]

New Uranium Carbide and Uranium Metal evaluations have been developed using the FLASSH platform. Ab initio LD/MD models converged electronic, magnetic, and dynamical properties and demonstrate good agreement with experimental data. Thermal scattering cross sections generate inelastic and elastic thermal neutron scattering libraries in FLASSH . New TSL evaluations occurred in the production of ENDF File 7 data for Uranium Carbide and Uranium Metal submitted to NNDC for ENDF/B-VIII.1 release.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

ECAR-8055 Rev 0 Verification and Validation of Star-CCM+ for Computational Fluid Dynamics Analyses for the MARVEL Microreactor

The objective of this Engineering Calculations and Analysis Report (ECAR) is to provide documentation and highlight relevant information regarding the verification and validation (V&V) of the commercial computational fluid dynamics (CFD) code STAR-CCM+ for the thermal and fluids analyses performed for the MARVEL microreactor.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2025

Initial steady-state core simulation capability or thermal and pool-type molten salt reactors, coupling reactor physics, thermal-hydraulics, and evolving chemistry

This report presents the development and validation of an initial steady-state multiphysics capability for molten salt reactors (MSRs) under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in Fiscal Year 2025. The framework integrates neutronics, thermal-hydraulics, species transport, and thermochemistry to capture the coupled dynamics of liquid-fueled systems. Implementation and testing were performed on two representative designs: the Molten Salt Reactor Experiment (MSRE), a thermal-spectrum, channeled-flow reactor, and the Lotus Molten Salt Reactor (L-MSR), a fast-spectrum, pool-type reactor. The modeling suite employs Griffin for reactor physics and depletion, Pronghorn and SAM for thermal-hydraulics, Thermochimica for chemistry, and Saline for thermophysical properties, with benchmarking and validation carried out against historical MSRE data, experimental flow-loop measurements, and reference depletion calculations from Monte Carlo codes. The framework demonstrated the ability to reproduce key reactor behaviors including temperature feedback, reactivity losses, delayed neutron precursor transport, xenon poisoning, and redox potential evolution. The results confirm the feasibility and accuracy of the coupled models in predicting steady-state and selected transient MSR behaviors. This latter ones are used in this report as a proxy indicating that the steady-state models from which the transient starts are accurate. For MSRE, validation showed good agreement with pump start-up and natural circulation tests, while for the L-MSR, benchmarking confirmed hydraulic calibration and consistency of neutronics–thermal coupling. The tools also provided new insights into species transport, noble metal deposition, and salt solidification dynamics. On the Xenon transport front, the code is validated against the steady state Xenon poisoining measurement and showed good agreement with the experimental value. Identified areas for future work include advanced void transport modeling, three-dimensional simulations, improved alloy corrosion models, and tighter integration with high-fidelity Monte Carlo codes. These developments provide a foundation for high-fidelity MSR simulations that can support reactor design optimization, safety assessments, and long-term operational strategies.

42 - ENGINEERING↗
DOE OSTI2022

Do ambient shear and thermal stratification impact wind turbine tip-vortex breakdown?

Modern wind turbines experience uneven inflow conditions across the rotor, due to the ambient flow’s shear and thermal stratification. Such conditions alter the shape and length of turbine wakes and thus impact the loads and power generation of downstream turbines. To this end, understanding the spatial evolution of the individual wakes under different atmospheric conditions is key to controlling and optimising turbine arrays. With this numerical study we aim to obtain a better understanding of the fundamental physics governing the near-wake dynamics of wind turbines under shear and thermal stability, by examining their tip-vortex breakup mechanisms. Our approach considers scale-resolving simulations of a single turbine wake under a linear shear profile as well as the application of harmonic tip perturbations to trigger flow instabilities. For the subsequent analysis we use the proper orthogonal decomposition (POD) method to extract coherent structures from the flow, and we also calculate mean kinetic energy fluxes to quantify each coherent structure’s contribution to wake recovery. The wake’s helical spiral is found to hinder wake recovery for all studied ambient flow conditions, whereas the mutual inductance instability has positive MKE flux leading to an enhanced wake recovery. Finally, the ambient shear has the largest impact on the local MKE flux with respect to downstream location by changing the shape of the curve and location of extrema, whereas thermal stratification has only a minimal impact on the magnitude of the near-wake local MKE flux distribution.

17 WIND ENERGY↗
DOE OSTI2020

Graphite-Embedded High-Performance Insulated Metal Substrate for Wide-Bandgap Power Modules

Emerging wide-bandgap (WBG) semiconductor devices such as silicon carbide (SiC) metal–oxide semiconductor field-effect transistors (MOSFETs) and gallium nitride high-electron-mobility transistors can handle high power in reduced semiconductor areas better than conventional Si-based devices owing to superior material properties. With increased power loss density in a WBG-based converter and reduced die size in power modules, thermal management of power devices must be optimized for high performance. Here, we present a graphite-embedded insulated metal substrate (thermally-annealed-pyrolytic-graphite-embedded insulated metal substrate—IMSwTPG) designed for WBG power modules. Theoretical thermal performance analysis of graphite-embedded metal cores is presented, with design details for IMSwTPG with embedded graphite to replace a direct-bonded copper (DBC) substrate. The proposed IMSwTPG is compared with an aluminum nitride-based DBC substrate using finite-element thermal analysis for steady-state and transient thermal performance. The solutions’ thermal performances are compared under different coolant temperature and thermal loading conditions, and the proposed substrate's electrical performance is validated with static and dynamic characterization. Using graphite-embedded substrates, junction-to-case thermal resistance of SiC MOSFETs can be reduced up to 17%, and device current density can be increased by 10%, regardless of the thermal management strategy used to cool the substrate. Reduced transient thermal impedance of up to 40% of dies owing to increased heat capacity is validated in transient thermal simulations and experiments. The half-bridge power module's electrical performance is evaluated for on -state resistance, switching performance, and switching loss at three junction temperature conditions. The proposed substrate solution has minimal impact on conduction and switching performance of SiC MOSFETs.

42 ENGINEERING↗
DOE OSTI2026

Domain-wall-mediated polarization switching in ferroelectric AlScN: Strain relief and field-dependent dynamics

While scandium-doped aluminum nitride (AlScN) exhibits robust ferroelectricity and excellent thermal stability, its utility is limited by an exceptionally high coercive field (𝐸 𝑐 ) for polarization switching. Unraveling the atomistic switching dynamics is therefore critical for tailoring 𝐸 𝑐 . Here, in this study, we combine density functional theory and machine-learning molecular dynamics to elucidate the polarization switching mechanisms in AlScN over various Sc concentrations and applied electric fields. We find that excessive lattice strain strictly prohibits collective polarization switching, but the preexisting domain walls relieve strain and lead to a distinct switching dynamics—dictating a field-dependent switching mechanism. At low electric fields, switching occurs via gradual domain-wall propagation consistent with the Kolmogorov-Avrami-Ishibashi model. In contrast, high fields stimulate additional nucleation, driving a rapid, homogeneous reversal process described by the simultaneous nonlinear nucleation and growth model. These findings highlight the critical role of domain-wall dynamics and suggest domain engineering as a viable strategy to tailor coercive fields in AlScN and related ferroelectrics.

36 MATERIALS SCIENCE↗