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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Molecular Dynamics Simulation of Pore-Size Effects on Gas Adsorption Kinetics in Zeolites

Strong gas-mineral interactions or slow adsorption kinetics require a molecular-level understanding of both adsorption and diffusion for these interactions to be properly described in transport models. In this combined molecular simulation and experimental study, noble gas adsorption and mobility is investigated in two naturally abundant zeolites whose pores are similar in size (clinoptilolite) and greater than (mordenite) the gas diameters. Simulated adsorption isotherms obtained from grand canonical Monte Carlo simulations indicate that both zeolites can accommodate even the largest gas (Rn). However, gas mobility in clinoptilolite is significantly hindered at pore-limiting window sites, as seen from molecular dynamics simulations in both bulk and slab zeolite models. Further, experimental gas adsorption isotherms for clinoptilolite confirm the presence of a kinetic barrier to Xe uptake, resulting in the unusual property of reverse Kr/Xe selectivity. Finally, a kinetic model is used to fit the simulated gas loading profiles, allowing a comparison of trends in gas diffusivity in the zeolite pores.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Dynamic modeling of near isothermal compressor for Transcritical carbon dioxide cycle to support efficiency improvement

Compressors are the primary components of energy consumption in vapor compression systems, drawing considerable research effort to reduce carbon emissions and improve energy efficiency. This work presents an isothermal compressor that integrates the compression chamber with the gas cooler to achieve near-isothermal compression, resulting in up to 30% energy reduction compared to traditional isentropic compression, according to the experiment results. A detailed dynamic model for the isothermal compression cycle of carbon dioxide (CO 2 ) is first presented, coupled with a liquid-piston model for chamber design. The model is experimentally validated on a 3.5 kW prototype, yielding a 6.2% relative error in chamber pressure and a 0.5 K deviation in chamber temperature. The liquid piston exhibits reduced frictional heating and geometric adaptability relative to the mechanical piston. Leveraging these attributes, the study further evaluates approaches that enhance the heat transfer to achieve isothermal compression by increasing the effective heat transfer area during compression. As a result, simulations demonstrated up to a 5% improvement in the coefficient of performance over the baseline case through chamber design, providing guidelines for design of isothermal compression cycle.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations

Understanding carbonate speciation and how it may be modulated is essential for the advancement of carbon dioxide (CO 2 ) capture and storage technologies, which often rely on the transformation of CO 2 into carbonate, e.g. via the formation of carbonate minerals. To date, few atomic-level, quantum-mechanics-based simulations have been carried out to characterize how carbonic acid (H 2 CO 3 ) and bicarbonate ($HCO^{-}_{3}$) form in aqueous solution, and how pH affects this process. Recently, Martirez and Carter utilized rare-event sampling density functional theory molecular dynamics simulations in combination with multi-level embedded correlated wavefunction theory, thus accounting for both solvent dynamics and electron correlation accurately, to elucidate the mechanism of H 2 CO 3 formation in neutral solution (J. Am. Chem. Soc., 145, 12561, 2023). Here, we perform a complementary simulation using the same method to map out the energetics of $HCO^{-}_{3}$ formation from dissolved CO 2 in basic solution. We find that, as in H 2 CO 3 formation, including water dynamics is important to obtain an accurate prediction of the energetics for the aforementioned reaction. Furthermore, only with MD did we identify the correct pathway for the reaction, in which water – not hydroxide – acts as the initial nucleophile and only at the transition state does it lose a proton.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1990

International Hypersonic Waverider Symposium, 1st, University of Maryland, College Park, MD, Oct. 17-19, 1990, Proceedings

The papers presented in this volume provide an overview of current theoretical and experimental research in the field of hypersonic waveriders. In particular, attention is given to efficient waveriders from known axisymmetric flow fields, hypersonic waverider design from given shock waves, limitations of waveriders, and aerodynamic stability theory of hypersonic waveriders. The discussion also covers momentum analysis of waverider flow fields, tethered aerothermodynamic research for hypersonic waveriders, simulation of hypersonic waveriders, and an idealized tip-to-tail waverider model.

Anderson, John D., Jr.↗
NASA NTRS1993

Spaceflight dynamics 1993; AAS/NASA International Symposium, 8th, Greenbelt, MD, Apr. 26-30, 1993, Parts 1 & 2

A conference on spaceflight dynamics produced papers in the areas of orbit determination, spacecraft tracking, autonomous navigation, the Deep Space Program Science Experiment Mission (DSPSE), the Global Positioning System, attitude control, geostationary satellites, interplanetary missions and trajectories, applications of estimation theory, flight dynamics systems, low-Earth orbit missions, orbital mechanics, mission experience in attitude dynamics, mission experience in sensor studies, attitude dynamics theory and simulations, and orbit-related experience. These papaers covered NASA, European, Russian, Japanese, Chinese, and Brazilian space programs and hardware.

Teles, Jerome↗
DOE OSTI2021

Precambrian Crystalline Basement Properties From Pressure History Matching and Implications for Induced Seismicity in the US Midcontinent

Injection-induced seismicity across the US midcontinent has almost exclusively occurred in the crystalline basement that underlies the Arbuckle Group aquifer and its equivalents, the primary wastewater disposal zone in this region. However, the properties of the basement are not well known. Newly compiled data, from Class I wells in Kansas, provide a unique record of pressures in the Arbuckle and an opportunity to constrain the reservoir-scale properties of the basement such as permeability, diffusivity, and specific storage. Constraints on these parameters are critical for modeling fluid flow and pressures across the entire Arbuckle-basement system, and are necessary for accurate evaluation and prediction of injection-induced earthquakes. Here, we present a detailed, three-dimensional geological and pressure history-matched numerical model for the Arbuckle and basement, based on data from >400 wells covering a large region in south-central Kansas, where injection-induced seismicity has been concentrated since 2014. Simulations of dynamic data from 319 wells indicate that Arbuckle pressures have increased by 1.1 MPa in high injection rate areas and an overpressure of <0.1 MPa may be the cause of seismicity in the basement. Pressure-history matching also yields the likely range in porosity (0.3%–7%), permeability (0.1–0.7 mD), and diffusivity (0.004–0.07 m2 /s) for the basement. The resulting estimates suggest reservoir-scale properties of the basement are enhanced by faults and fractures. Importantly, the diffusivities determined in this study are lower than estimates derived from Kansas earthquake triggering fronts, and suggest that such seismicity-based techniques may have limitations, particularly where spacetime patterns between injection and seismicity are complex.

58 GEOSCIENCES↗
DOE OSTI2023

A First Principles Approach to Spectral Phonon Transport in Heterostructures

Understanding thermal transport across interfaces which give rise to a thermal resistance (also known as Kapitza resistance) is a critical issue affecting the development of nanotechnologies. Much modern and emergent nanotechnology consist of adjacent materials, and phonon mediated heat transfer governs thermal behavior across internal interfaces in these devices. The physics of thermal transport in solids are governed both by phenomena occurring at the atomic scale and interactions with the material's microstructure. The forecasting of fundamental quantities such as temperature, heat flux and thermal conductivity typically employs the semi-classical Boltzmann transport equation to predict the macroscopic behavior of materials in terms of the microscopic dynamics of its heat carriers. Kapitza resistance was first discovered in liquid helium experiments and has led to a fundamental research thrust in micro and nano-scale heat transport, the behavior of thermal carriers across internal interfaces. Thermal interfacial resistance (TIR) is a widely studied phenomenon, first engaged by Swartz and Pohl through their development of the acoustic and diffuse mismatch methods, then continued through myriad efforts with varying methods and approaches in an attempt to resolve carrier behavior at thermal interfaces. Many of the fundamental approaches to TIR have been at the nanoscale, and research is conducted with molecular dynamics (MD) and density functional theory (DFT) methods. The limitations of these methods is system size; atomistic methods tend to be limited to system sizes of 100,000 atoms or less. Larger length-scale methods have also been pursued, based on the principles of acoustic or diffuse mismatch, but not all include simulation of TIR using a full phonon band spectrum, or temperature dependent methods. Our approach to enabling phonon transport in layered materials draws upon our previous work of demonstrating spectrally coupled phonon transport in homogeneous and heterogeneous materials. We use a semi-analytical approach in which the Bose-Einstein (B-E) statistics set the strength of the phonon radiance in a frequency group, but the B-E statistics are informed with information from the transport system. The B-E statistics in a single frequency group feels the influence of all the groups through the spatial temperature. We also include a new field term which is an indicator of the amount of non-equilibrium behavior of the phonon spectrum---this is added to the phonon source term in all groups to ensure closure and conservation of energy, as the phonon groups in the transport system and the analytical systems are coupled. This work builds upon our previous approach by adding a phonon coupling term at an internal interface, using the principles of the DMM through transmission and reflection coefficients. In this work, the coefficients are determined through computing a common temperature at the interface, influenced by the phonon band structure of both materials, in effect, providing mixing between the two material systems and using the common temperature to set the strength of the phonon radiance at the boundaries on either side of the interface. Our approach uses material properties computed along various crystallographic orientations, and while some isotropy is built into the interface condition, the material properties weight the phonon distributions in the proper crystalline direction. Greater resolution of phonon behavior in proximity to an interface, and more accurate predictions of TIR are obtained. While it is true the assumption of diffuse mismatch can yield inconsistent results compared to experiment especially at low temperatures, this work focuses on room temperature and beyond effects, for future applications in nuclear fuel, or thermoelectric devices; a modified mismatch approach may be feasible if applied properly. Additionally, our methods focus on bridging mesoscale to engineering scale

36 MATERIALS SCIENCE↗
DOE OSTI2023

A prediction of the thermodynamic, thermophysical, and mechanical properties of CrTaO 4 from first principles

It is reported that the self-forming CrTaO 4 oxide scale can protect refractory high-entropy alloys from oxidation, superior to Cr 2 O 3 . In this paper, the phase stability, mechanical, and thermal properties of three polymorphous phases of CrTaO 4 are systematically investigated from first-principles density functional theory calculations. The mechanical properties predicted using the strain–energy methods indicated that all three phases are mechanically stable. The temperature dependence of elastic constants and polycrystalline moduli of three phases demonstrated the thermal softening as temperature increase. The Helmholtz-free energies as a function of volume and temperature are derived from phonon dispersions within the quasi-harmonic approximation at six strained volumes. The calculated apparent bulk coefficients of thermal expansion of these three phases are evaluated, the highest value approximately 13.4× 10 –6 K –1 within a temperature range of 500–2000 K for the rutile I4 1 md phase. The lattice thermal conductivity calculated by the Debye–Callaway model suggested that the rutile type I4 1 md phase has the lowest value of approximately 2.1 W/m/K at 1800 K. The other two phases, C2/m and P2/c, exhibit higher values due to relatively lower Grüneisen parameters and larger phonon velocities. The melting point of CrTaO 4 is predicted to be between 1975 and 2449 K using ab initio molecular dynamics simulations. Finally, this work provides a comprehensive theoretical understanding of the thermodynamic, mechanical, and thermal properties for the new material CrTaO 4 and serves as an example of a viable computational design strategy for improved oxidation resistance of refractory alloys at high temperatures.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Using Engine Thrust for Emergency Flight Control: MD-11 and B-747 Results

With modern digital control systems, using engine thrust for emergency flight control to supplement or replace failed aircraft normal flight controls has become a practical consideration. The NASA Dryden Flight Research Center has developed a propulsion-controlled aircraft (PCA) system in which computer-controlled engine thrust provides emergency flight control. An F-15 and an MD-11 airplane have been landed without using any flight control surfaces. Preliminary studies have also been conducted that show that engines on only one wing can provide some flight control capability if the lateral center of gravity can be shifted toward the side of the airplane that has the operating engine(s). Simulator tests of several airplanes with no flight control surfaces operating and all engines out on the left wing have all shown positive control capability within the available range of lateral center-of-gravity offset. Propulsion-controlled aircraft systems that can operate without modifications to engine control systems, thus allowing PCA technology to be installed on less capable airplanes or at low cost, are also desirable. Further studies have examined simplified 'PCA Lite' and 'PCA Ultralite' concepts in which thrust control is provided by existing systems such as auto-throttles or a combination of existing systems and manual pilot control.

Burcham, Frank W., Jr.↗
DOE OSTI2021

Ensuring reliable connectivity to cellular-connected UAVs with up-tilted antennas and interference coordination

To integrate unmanned aerial vehicles (UAVs) in future large-scale deployments, a new wireless communication paradigm, namely, the cellular-connected UAV has recently attracted interest. However, the line-of-sight dominant air-to-ground channels along with the antenna pattern of the cellular ground base stations (GBSs) introduce critical interference issues in cellular-connected UAV communications. In particular, the complex antenna pattern and the ground reflection (GR) from the down-tilted antennas create both coverage holes and patchy coverage for the UAVs in the sky, which leads to unreliable connectivity from the underlying cellular network. To overcome these challenges, in this paper, we propose a new cellular architecture that employs an extra set of co-channel antennas oriented towards the sky to support UAVs on top of the existing down-tilted antennas for ground user equipment (GUE). To model the GR stemming from the down-tilted antennas, we propose a path-loss model, which takes both antenna radiation pattern and configuration into account. Next, we formulate an optimization problem to maximize the minimum signal-to-interference ratio (SIR) of the UAVs by tuning the up-tilt (UT) angles of the up-tilted antennas. Since this is an NP-hard problem, we propose a genetic algorithm (GA) based heuristic method to optimize the UT angles of these antennas. After obtaining the optimal UT angles, we integrate the 3GPP Release-10 specified enhanced inter-cell interference coordination (eICIC) to reduce the interference stemming from the down-tilted antennas. Our simulation results based on the hexagonal cell layout show that the proposed interference mitigation method can ensure higher minimum SIRs for the UAVs over baseline methods while creating minimal impact on the SIR of GUEs.

3GPP↗
DOE OSTI2026

Laplace Transform–Based Quantum Eigenvalue Transformation via Linear Combination of Hamiltonian Simulation

Eigenvalue transformations, which include solving time-dependent differential equations as a special case, have a wide range of applications in scientific and engineering computation. While quantum algorithms for singular value transformations are well studied, eigenvalue transformations are distinct, especially for nonnormal matrices. Here, we propose an efficient quantum algorithm for performing a class of eigenvalue transformations that can be expressed as a certain type of matrix Laplace transformation. This allows us to significantly extend the recently developed linear combination of Hamiltonian simulation method [D. An, J.-P. Liu, and L. Lin, Phys. Rev. Lett., 131 (2023), 150603; D. An, A. M. Childs, and L. Lin, Commun. Math. Phys. 407, 19 (2026)] to represent a wider class of eigenvalue transformations, such as powers of the matrix inverse, 𝐴 −𝑘 , and the exponential of the matrix inverse, 𝑒 −𝐴 −1 . The latter can be interpreted as the solution of a mass-matrix differential equation of the form form 𝐴⁢𝑢′⁡⁡(𝑡) =−𝑢⁡(𝑡). We demonstrate that our eigenvalue transformation approach can solve this problem without explicitly inverting 𝐴, thereby reducing the computational complexity.

Laplace transform↗
DOE OSTI2025

Simulation Models for Exploring Magnetic Reconnection

Simulations have played a critical role in the advancement of our knowledge of magnetic reconnection. However, due to the inherently multiscale nature of reconnection, it is impossible to simulate all physics at all scales. For this reason, a wide range of simulation methods have been crafted to study particular aspects and consequences of magnetic reconnection. This article reviews many of these methods, laying out critical assumptions, numerical techniques, and giving examples of scientific results. Plasma models described include magnetohydrodynamics (MHD), Hall MHD, Hybrid, kinetic particle-in-cell (PIC), kinetic Vlasov, Fluid models with embedded PIC, Fluid models with direct feedback from energetic populations, and the Rice Convection Model (RCM).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Evaluating the Effectiveness of Soil Profile Rehabilitation for Pluvial Flood Mitigation Through Two-Dimensional Hydrodynamic Modeling

Pluvial flooding, driven by increasingly impervious surfaces and intense storm events, presents a growing challenge for urban areas worldwide. In Baltimore City, MD, USA, climate change, rapid urbanization, and aging stormwater infrastructure are exacerbating flooding impacts, resulting in significant socio-economic consequences. This study evaluated the effectiveness of a soil profile rehabilitation scenario using a 2D hydrodynamic modeling approach for the Tiffany Run watershed, Baltimore City. This study utilized different extreme storm events, a high-resolution (1 m) LiDAR Digital Terrain Model (DTM), building footprints, and hydrological soil data. These datasets were integrated into a fully coupled 2D hydrodynamic model, the City Catchment Analysis Tool (CityCAT), to simulate urban flood dynamics. The pre-soil rehabilitation simulation revealed a maximum water depth of 3.00 m in most areas, with hydrologic soil groups C and D, especially downstream of the study area. The post-soil rehabilitation simulation was targeted at vacant lots and public parcels, accounting for 33.20% of the total area of the watershed. This resulted in a reduced water depth of 2.50 m. Additionally, the baseline runoff coefficient of 0.49 decreased to 0.47 following the rehabilitation, and the model consistently recorded a peak runoff reduction rate of 4.10 across varying rainfall intensities. The validation using a contingency matrix demonstrated true-positive rates of 0.75, 0.50, 0.64, and 0 for the selected events, confirming the model’s capability at capturing real-world flood occurrences.

Baltimore City↗
DOE OSTI2022

Limiting velocities and transonic dislocations in Mg

To accurately predict the mechanical response of materials, especially at high strain rates, it is important to account for dislocation velocities in these regimes. Under these extreme conditions, it has been hypothesized that dislocations can move faster than the speed of sound. However, the presence of such dislocations remains elusive due to challenges associated with measuring these experimentally. In this work, molecular dynamics simulations were used to investigate the dislocation velocities for the basal edge, basal screw, prismatic edge, and prismatic screw dislocations in Mg in the sub-, trans-, and supersonic regimes. Also, our results show that only prismatic edge dislocations achieve supersonic velocities. Furthermore, this work demonstrates that the discrepancy between the theoretical limiting velocity and the MD results for Mg is due to its sensitivity to large hydrostatic stress around the dislocation core, which was not the case for fcc metals such as Cu.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nanoscale Decoupling of Carrier-Phonon Transport in Carbon Nanotube-Halide Perovskite Heterostructures

In conventional semiconductors, electrical and thermal conductivity are typically coupled, posing a challenge in optimizing both simultaneously. Overcoming this inherent trade-off enables strategies for advancing electronic applications. Herein, a strategy is demonstrated to decouple electrical and thermal conductivity trade-off by creating heterostructures of highly conductive single-walled carbon nanotubes (SWCNTs) coated with low conductivity hybrid perovskites. Coating SWCNTs with methylammonium lead iodide perovskite results in an enhancement in electrical conductivity (408-1266 S cm-1) due to p-type doping followed by a threefold decrease of the in-plane thermal conductivity (3.3-1 W m-1 K-1), compared to pristine SWCNTs. Molecular dynamics simulations uncover phonon boundary scattering at the SWCNT/perovskite interface as well as localization of methylammonium-related and softening of the Pb-I-related phonon modes in methylammonium lead iodide perovskite decreasing the thermal conductivity.

14 SOLAR ENERGY↗
DOE OSTI2025

Cu Evolution over Bimetallic Cu‐Y/Beta Zeolite Under H 2 and Ethanol Atmospheres: Unveiling the Role of Diatomic Metal–Metal Interactions

Understanding the dynamic evolution of Cu species under varying environmental conditions is critical for addressing challenges related to the activity and the stability of copper‐based catalysts in thermo‐, photo‐, and electrocatalysis. However, metal–metal interactions between dual single atoms and their effects on Cu evolution after exposure to different environmental molecules remain underexplored. Herein, we synthesized bimetallic Cu‐Y/Beta catalysts with dual single‐atom Cu and Y sites and monometallic Cu‐Beta catalysts with isolated Cu sites in dealuminated Beta zeolites. By varying Cu and Y compositions, diatomic interactions were studied under H 2 and ethanol atmospheres. With 6 wt% Y loading, approximately 0.4 wt% of Cu species in Cu‐Y/Beta remained partially oxidized as Cu(I) after reduction in pure H 2 at 350 °C, in contrast to the full transition to metallic Cu observed in Cu‐Beta. Combining X‐ray absorption spectroscopy with kinetic studies revealed that metallic Cu became the predominant species after reduction with H 2 as Cu loading increased from 0.4 to 1.7 wt%, quadrupling the initial ethanol dehydrogenation rate and demonstrating the dominant role of Cu(0) sites. In conclusion, scanning transmission electron microscopy and density functional theory simulations indicated spatial proximity between dual single‐atom Cu and Y sites and elucidated Cu speciation controlled by diatomic interactions.

Copper↗
DOE OSTI2026

Aerosol effective radiative forcing increases Earth’s energy imbalance in recent decades

Earth’s energy imbalance (EEI), a key driver of climate change, has risen markedly over the last two decades. Greenhouse gas forcing, aerosol forcing, and cloud feedback all contribute to this increase. However, the role of aerosol forcing, particularly effective radiative forcing through aerosol-cloud interactions (ERF ACI ), remains highly uncertain and closely intertwined with cloud feedback. Here, we estimate shortwave ERF ACI using satellite observations and show its importance as a contributor to the EEI increase between 2003 and 2023. ERF ACI exhibits a significant increasing trend of 0.33 Wm −2 /decade averaged over oceans between 60°S and 60°N. The increasing trend of ERF ACI stems from a global decline in cloud droplet number concentration driven by decreasing anthropogenic aerosol emissions. It is of similar magnitude as the combined instantaneous forcing trend from greenhouse gases and aerosol-radiation interactions. Our results may reduce the gap between the simulated and observed shortwave contribution to EEI trends while implying a weak shortwave cloud feedback. They also suggest a stronger aerosol forcing than the multi-model mean.

Yuan, Tianle [NASA Goddard Space Flight Center (GS↗
DOE OSTI2024

Development of a Model for Irradiation-Induced Grain Growth in UO2 thin films

In this work, we develop a model of irradiation-induced grain growth in UO2 using the MARMOT mesoscale nuclear materials simulation tool. We couple the existing thermally activated grain growth model with a heat conduction model that includes random heat sources representing thermal spikes. We compare the results with the irradiation data on UO2 thin films.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗