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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Walking with the Atoms in a Chemical Bond: A Perspective Using Quantum Phase Transition

Phase transitions happen at critical values of the controlling parameters, such as the critical temperature in classical phase transitions, and system critical parameters in the quantum case. However, true criticality happens only at the thermodynamic limit, when the number of particles goes to infinity with constant density. To perform the calculations for the critical parameters, a finite-size scaling approach was developed to extrapolate information from a finite system to the thermodynamic limit. With the advancement in the experimental and theoretical work in the field of ultra-cold systems, particularly trapping and controlling single atomic and molecular systems, one can ask: do finite systems exhibit quantum phase transition? To address this question, finite-size scaling for finite systems was developed to calculate the quantum critical parameters. The recent observation of a quantum phase transition in a single trapped 171 Yb + ion indicates the possibility of quantum phase transitions in finite systems. This perspective focuses on examining chemical processes at ultra-cold temperatures, as quantum phase transitions—particularly the formation and dissociation of chemical bonds—are the basic processes for understanding the whole of chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Full potential solution of transonic quasi-3-D flow through a cascade using artificial compressability

The three-dimensional flow in a turbomachinery blade row was approximated by correcting for streamtube convergence and radius change in the throughflow direction. The method is a fully conservative solution of the full potential equation incorporating the finite volume technique on body fitted periodic mesh, with an artificial density imposed in the transonic region to insure stability and the capture of shock waves. Comparison of results for several supercritical blades shows good agreement with their hodograph solutions. Other calculations for these profiles as well as standard NACA blade sections indicate that this is a useful scheme analyzing both the design and off-design performance of turbomachinery blading.

Farrell, C.↗
NASA NTRS1993

A C-band backscatter model for lake ice in Alaska

ERS-1 SAR imagery of lake ice growing on shallow tundra lakes in northern Alaska shows interesting radar backscatter variations. Based on the analysis of ice cores from these lakes, a multi-layer backscatter model comprised of the following elements has been developed: (1) specular air-ice; ice-water and ice-frozen soil boundaries; (2) an ice layer of variable thickness; (3) ice sub-layers with air inclusions of variable density, size and shape including spheres, prolate spheroids, and cylinders of finite length. Preliminary model results confirm that backscatter is a sensitive function of greater reflectivity than from an ice-frozen soil interface. The model has also been tested using bubble data derived from ice cores in April 1992. The modelled backscatter is compared with backscatter derived from ERS-1 SAR images obtained at the same time as the fieldwork.

Wakabayashi, H.↗
NASA NTRS1999

Charge and Spin Dynamics of the Hubbard Chains

We calculate the local correlation functions of charge and spin for the one-chain and two-chain Hubbard model using density matrix renormalization group method and the recursion technique. Keeping only finite number of states we get good accuracy for the low energy excitations. We study the charge and spin gaps, bandwidths and weights of the spectra for various values of the on-site Coulomb interaction U and the electron filling. In the low energy part, the local correlation functions are different for the charge and spin. The bandwidths are proportional to t for the charge and J for the spin respectively.

Park, Youngho↗
NASA NTRS1985

Automatic crack propagation tracking

A finite element based approach to fully automatic crack propagation tracking is presented. The procedure presented combines fully automatic mesh generation with linear fracture mechanics techniques in a geometrically based finite element code capable of automatically tracking cracks in two-dimensional domains. The automatic mesh generator employs the modified-quadtree technique. Crack propagation increment and direction are predicted using a modified maximum dilatational strain energy density criterion employing the numerical results obtained by meshes of quadratic displacement and singular crack tip finite elements. Example problems are included to demonstrate the procedure.

Shephard, M. S.↗
DOE OSTI2026

The critical role of intrinsic defects and many-body interactions on the stability of MnBi2Te4

Intrinsic antisite defects pose a major challenge to understanding and predicting the exotic properties of the layered topological magnetic insulator MnBi2Te4 (MBT). In this work, we study the origin of the abundance of intrinsic defects in MBT, including many-body defect–defect interactions and many-body electronic correlations. Until now, ab initio methods have struggled to explain thermodynamic stability and properties influenced by defect behavior in MBT. We model native Mn–Bi antisite defects in MBT at finite temperatures using a cluster expansion that includes defect–defect interactions. To overcome the limitations of conventional density functional theory (DFT), we introduce a hybrid approach that incorporates high-accuracy quantum Monte Carlo (QMC) calculations, introducing missing correlations. This strategy allows for accurate estimation of defect energetics and finite-temperature properties. We compute the configurational free energy, defect concentration, and configurational heat capacity, revealing a second-order order–disorder phase transition near the experimental synthesis temperature. Our study provides the first theoretical insight into the thermodynamics of intrinsic defects in MBT. The negative free energy relative to pristine MBT at synthesis temperatures indicates that Mn–Bi antisite formation is thermodynamically spontaneous. We also present a broadly applicable general framework for correcting low-level theoretical theories using highly accurate many-body corrections from QMC.

Ghaffar, Abdul [ORNL] (ORCID:0000000241190168)↗
NASA NTRS2019

A Multi-Physics Study on High-Specific Power Li-O2 Batteries for Electric Aircraft

Commercialization of lithium-air batteries faces many challenges, such as electrolyte decomposition, short cycle life, low energy and power density, etc. However, commercialization of Li-O2 batteries for aeronautics is much more challenging due to additional safety constraints on cyclability and performance (high specific power and specific energy). For this presentation, we will discuss inter-related aspects of physics-based modeling of a pack: cell and battery model calibration. In addition, we will evaluate and present optimal battery designs for high discharge current density, high discharge time, and low battery mass using simulation-based optimization.The Finite Element Model (FEM) used to simulate a Li-O2 cell is based on the work of Bevara [1]. The different aspects of the model are based on: porous electrode theory and concentrated electrolyte theory; quantum tunneling model for the resistance of conformal layer of discharge product (Li2O2) [1]; Butler-Volmer kinetics for electrochemical reaction; Fick's diffusion for oxygen transport; and an oxygen dissolution model is applied at the air/electrolyte interface [2]. The electrolyte properties such as ion conductivity, ion diffusion, oxygen diffusion, and mass density of the electrolyte were taken from Molecular Dynamics (MD) simulations [3]; while the other model parameters, which includes mass of cell components, were calibrated to match experiments at high discharge current densities. The cell mass includes the anode, cathode, separator, electrolyte, and other components (such as current collector). This calibrated model is used to perform parametric studies on cathode thickness, porosity, tortuosity, carbon particle size, electrolyte transport and material properties, partial pressure of oxygen, discharge time, and discharge current density to study optimal designs for high specific power and energy. References:1. Bevara, V. & Andrei, P. (2014), J. Electrochem. Soc. 161 (14), A2068-A2079.2.Mehta, M. & Andrei, P. (2015), J. Power Sources. 286, 299-308.3.Liyana-Arachchi, T.; Haskins, J.; Burke, C.; Diederichsen, K.; McCloskey, B.; & Lawson, J. (2018), J. Phys. Chem. B. 122 (36), 8548 - 8559.4.Choi, W.; Kikumoto, H.; Choudhary, R. & Ooka, R. (2018), Applied Energy, 209, 306-321.

Mehta, Mohit↗
DOE OSTI2023

Triangular lattice Hubbard model physics at intermediate temperatures

Moiré systems offer an exciting playground to study the many-body effects of strongly correlated electrons in regimes that are not easily accessible in conventional material settings. Motivated by a recent experiment on WSe 2 /WS 2 moiré bilayers [Y. Tang et al., Nature (London) 579, 353 (2020)], which realized a triangular superlattice with a small hopping (of approximately 10 Kelvin), with tunable density of holes, we explore the Hubbard model on the triangular lattice for intermediate temperatures t ≲ T < U. Employing finite-temperature Lanczos calculations and closely following the fitting protocols used in the experiment, we recover the observed trends in the reported Curie-Weiss temperature Θ with filling, using the reported interaction strength U/t=20. Here, we focus on the large increase of |Θ| on decreasing the density below half filling and the sign change of Θ at higher fillings, which signals the onset of ferromagnetism. The increase in |Θ| is also seen in the t–J model (the low-energy limit of the Hubbard model) in the intermediate temperature range, which we clarify is opposite to the trend in its high temperature limit. Differences between the low, intermediate, and high temperature regimes are discussed. Our numerical calculations also capture the crossover between short-range antiferromagnetic to ferromagnetic order in the intermediate temperature regime, a result broadly consistent with the experimental findings. We find that this behavior is a finite-temperature remnant of the underlying zero-temperature phase transition, which we explore with ground-state density matrix renormalization group calculations. We provide evidence of ferromagnetism characterized by weak (but robust) correlations that explain the small Θ seen in the experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Effect of lattice orientation on compressive properties of selective laser sintered nylon lattice coupons

As AM lattices become more popular in medical devices, it is important to consider how lattice design parameters affect the mechanical integrity and performance of a device. This research investigated the effect of lattice orientation on the compressive mechanical response of five common lattice geometries: Hexagonal Honeycomb (Hex), Diamond, Voronoi Tessellation Method (VTM), sheet-based Gyroid, and Face-Centered-Cubic (FCC). Samples were tested at two relative densities and eight orientations, printed in Nylon 12 (PA2200) on an EOS P396. The mechanical response was compared to simulated finite element analysis (FEA) response for Hex and FCC lattices. Hex lattices displayed significant orientation dependance. Diamond lattices demonstrated some orientation dependance when at a lower relative density. Gyroid, FCC, and VTM all displayed minimal orientation dependance. Increasing lattice relative density appeared to reduce anisotropy among tested orientations of all lattice geometries except Hex. FEA simulations were able to produce a trend response that matched the mechanical response trends based on the investigated orientations. Furthermore, these results support the need for multi axial lattice mechanical test considerations. It also bolsters the need for lattice FEA models to have a sufficient comparator when identifying “worst-case” lattice test scenarios.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Heat Transfer in High-Temperature Fibrous Insulation

The combined radiation/conduction heat transfer in high-porosity, high-temperature fibrous insulations was investigated experimentally and numerically. The effective thermal conductivity of fibrous insulation samples was measured over the temperature range of 300-1300 K and environmental pressure range of 1.33 x 10(exp -5)-101.32 kPa. The fibrous insulation samples tested had nominal densities of 24, 48, and 72 kilograms per cubic meter and thicknesses of 13.3, 26.6 and 39.9 millimeters. Seven samples were tested such that the applied heat flux vector was aligned with local gravity vector to eliminate natural convection as a mode of heat transfer. Two samples were tested with reverse orientation to investigate natural convection effects. It was determined that for the fibrous insulation densities and thicknesses investigated no heat transfer takes place through natural convection. A finite volume numerical model was developed to solve the governing combined radiation and conduction heat transfer equations. Various methods of modeling the gas/solid conduction interaction in fibrous insulations were investigated. The radiation heat transfer was modeled using the modified two-flux approximation assuming anisotropic scattering and gray medium. A genetic-algorithm based parameter estimation technique was utilized with this model to determine the relevant radiative properties of the fibrous insulation over the temperature range of 300-1300 K. The parameter estimation was performed by least square minimization of the difference between measured and predicted values of effective thermal conductivity at a density of 24 kilograms per cubic meters and at nominal pressures of 1.33 x 10(exp -4) and 99.98 kPa. The numerical model was validated by comparison with steady-state effective thermal conductivity measurements at other densities and pressures. The numerical model was also validated by comparison with a transient thermal test simulating reentry aerodynamic heating conditions.

Daryabeigi, Kamran↗
NASA NTRS1988

Existence, uniqueness and regularity of a time-periodic probability density distribution arising in a sedimentation-diffusion problem

The sedimentation and diffusion of a nonneutrally buoyant Brownian particle in vertical fluid-filled cylinder of finite length which is instantaneously inverted at regular intervals are investigated analytically. A one-dimensional convective-diffusive equation is derived to describe the temporal and spatial evolution of the probability density; a periodicity condition is formulated; the applicability of Fredholm theory is established; and the parameter-space regions are determined within which the existence and uniqueness of solutions are guaranteed. Numerical results for sample problems are presented graphically and briefly characterized.

Nitsche, Ludwig C.↗
NASA NTRS2011

Carbon Nanofiber-Based, High-Frequency, High-Q, Miniaturized Mechanical Resonators

High Q resonators are a critical component of stable, low-noise communication systems, radar, and precise timing applications such as atomic clocks. In electronic resonators based on Si integrated circuits, resistive losses increase as a result of the continued reduction in device dimensions, which decreases their Q values. On the other hand, due to the mechanical construct of bulk acoustic wave (BAW) and surface acoustic wave (SAW) resonators, such loss mechanisms are absent, enabling higher Q-values for both BAW and SAW resonators compared to their electronic counterparts. The other advantages of mechanical resonators are their inherently higher radiation tolerance, a factor that makes them attractive for NASA s extreme environment planetary missions, for example to the Jovian environments where the radiation doses are at hostile levels. Despite these advantages, both BAW and SAW resonators suffer from low resonant frequencies and they are also physically large, which precludes their integration into miniaturized electronic systems. Because there is a need to move the resonant frequency of oscillators to the order of gigahertz, new technologies and materials are being investigated that will make performance at those frequencies attainable. By moving to nanoscale structures, in this case vertically oriented, cantilevered carbon nanotubes (CNTs), that have larger aspect ratios (length/thickness) and extremely high elastic moduli, it is possible to overcome the two disadvantages of both bulk acoustic wave (BAW) and surface acoustic wave (SAW) resonators. Nano-electro-mechanical systems (NEMS) that utilize high aspect ratio nanomaterials exhibiting high elastic moduli (e.g., carbon-based nanomaterials) benefit from high Qs, operate at high frequency, and have small force constants that translate to high responsivity that results in improved sensitivity, lower power consumption, and im - proved tunablity. NEMS resonators have recently been demonstrated using topdown, lithographically fabricated ap - proaches to form cantilever or bridgetype structures. Top-down approaches, however, rely on complicated and expensive e-beam lithography, and often require a release mechanism. Reso - nance effects in structures synthesized using bottom-up approaches have also recently been reported based on carbon nanotubes, but such approaches have relied on a planar two-dimensional (2D) geometry. In this innovation, vertically aligned tubes synthesized using a bottom- up approach have been considered, where the vertical orientation of the tubes has the potential to increase integration density even further. The simulation of a vertically oriented, cantilevered carbon nanotube was performed using COMSOL Multi - physics, a finite element simulation package. All simulations were performed in a 2D geometry that provided consistent results and minimized computational complexity. The simulations assumed a vertically oriented, cantilevered nanotube of uniform density (1.5 g/cu cm). An elastic modulus was assumed to be 600 GPa, relative permittivity of the nanotube was assumed to be 5.0, and Poisson s ratio was assumed to be 0.2. It should be noted that the relative permittivity and Poisson s ratio for the nanotubes of interest are not known accurately. However, as in previous simulations, the relative permittivity and Poisson s ratios were treated as weak variables in the simulation, and no significant changes were recognized when these variables were varied.

Kaul, Anupama B.↗
DOE OSTI2026

Power coupled to the slow wave resonance cone in cold plasma

We consider the power coupled to the plasma from a cylindrical source emitting resonance cones, propagative slow waves which exist in low density magnetized plasmas when the signs of the Stix parameters S and P differ. In this work, we calculate this power for the first time for any collisionality, and show that it remains finite in the cold collisionless limit, even as the radiofrequency electric field itself, and the associated power absorption density, is singular. We give the main parameter dependencies of the coupled power.

Tierens, Wouter [ORNL] (ORCID:0000000269798140)↗
DOE OSTI2022

Level density within a micro-macroscopic approach

Statistical level density $ρ$($E, A$) is derived for nucleonic system with a given energy $E$, particle number $A$ and other integrals of motion in the micro-macroscopic approximation beyond the standard saddle-point method of the Fermi gas model. This level density reaches the two limits; the well-known Fermi gas grand-canonical ensemble limit for a large entropy $S$ related to large excitation energies, and the finite micro-canonical limit for a small combinatorical entropy $S$ at low excitation energies. In conclusion, the inverse level density parameter $K$ as function of the particle number $A$ in the semiclassical periodic orbit theory, taking into account the extended Thomas-Fermi and Strutinsky shell corrections, is calculated and compared with experimental data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1984

Effect of microcracks on the thermal expansion of composite laminates

A finite element analysis was used to quantitatively predict the effect of matrix microcracks in the 90 deg plies of graphite/epoxy composites on the coefficient of thermal expansion in the 0 deg direction, alpha (y) (perpendicular to the cracks). Results were generated for (0m/90n)s, (0/+ or 45/90)s and (0/90/ + or - 45)s graphite/epoxy laminate configurations. Analytical predictions were compared with experimental results for the two quasi-isotropic laminate configurations. Both analytical and experimental results showed that microcracks reduced the effective stiffness of the 90 deg plies, thus causing the laminates, thermal response to be more like that of a (0) laminate. The change in alpha(y) was a function of lamina material properties, microcrack density, fiber orientation, and stacking sequence. A combination of classical lamination theory and finite element analysis was used to predict the effect of microcracks in both the 90 deg and 0 deg plies. Analytical results showed that the addition of microcracks in the 0 deg plies do affect alpha(y), but to a lesser extent than those in the 90 deg plies.

Bowles, D. E.↗
DOE OSTI2023

Block2 : A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, time-dependent, response, and finite-temperature algorithms. In addition, it carries special optimizations for ab initio electronic structure Hamiltonians and implements many quantum chemistry extensions to the density matrix renormalization group, such as dynamical correlation theories. The code is designed with an emphasis on flexibility, extensibility, and efficiency and to support integration with external numerical packages. Here, we explain the design principles and currently supported features and present numerical examples in a range of applications.

Chemistry↗