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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 127 records · Page 7

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DOE OSTI2021

Real-Frequency Response Functions at Finite Temperature

Building on previous developments [A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlanc, Phys. Rev. B 99, 035120 (2019); A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlancPhys. Rev. B101, 125109 (2020); A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlancPhys. Rev. B102, 045115 (2020), B. Holm and U. von Barth, Phys. Rev. B 57, 2108 (1998), J. Vičičevic and M. Ferrero, Phys. Rev. B 101, 075113 (2020)], we show that the diagrammatic Monte Carlo technique allows us to compute finite-temperature response functions directly on the real-frequency axis within any field-theoretical formulation of the interacting fermion problem. There are no limitations on the type and nature of the system’s action or whether partial summation and self-consistent treatment of certain diagram classes are used. In particular, by eliminating the need for numerical analytic continuation from a Matsubara representation, our scheme allows us to study spectral densities of arbitrary complexity with controlled accuracy in models with frequency-dependent effective interactions. Finally, for illustrative purposes we consider the problem of the plasmon linewidth in a homogeneous electron gas (jellium).

3-dimensional systems↗

DOE OSTI2018

A numerical method for deriving shape functions of nanoparticles for pair distribution function refinements

We report that in the structural refinement of nanoparticles, discrete atomistic modeling can be used for small nanocrystals (< 15 nm), but becomes computationally unfeasible at larger sizes, where instead unit-cell-based small-box modeling is usually employed. However, the effect of the nanocrystal's shape is often ignored or accounted for with a spherical model regardless of the actual shape due to the complexities of solving and implementing accurate shape effects. Recent advancements have provided a way to determine the shape function directly from a pair distribution function calculated from a discrete atomistic model of any given shape, including both regular polyhedra (e.g. cubes, spheres, octahedra) and anisotropic shapes (e.g. rods, discs, ellipsoids) [Olds et al. (2015). J. Appl. Cryst. 48, 1651–1659], although this approach is still limited to small size regimes due to computational demands. In order to accurately account for the effects of nanoparticle size and shape in small-box refinements, a numerical or analytical description is needed. This article presents a methodology to derive numerical approximations of nanoparticle shape functions by fitting to a training set of known shape functions; the numerical approximations can then be employed on larger sizes yielding a more accurate and physically meaningful refined nanoparticle size. Lastly, the method is demonstrated on a series of simulated and real data sets, and a table of pre-calculated shape function expressions for a selection of common shapes is provided.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Attitude Ground System: Recent Experiences in Attitude Sensor Calibration and Upcoming Mission Support for Momentum Unloading

A key component of the mission ground system used for supporting NASA Goddard Space Flight Center space missions, known as the Attitude Ground System (AGS), is used to perform operational and analytical support for the spacecraft attitude con-trol system (ACS). The AGS is comprised of a real-time attitude analysis and moni-toring system, and a tool for performing offline analysis of the ACS system using key sensor telemetry collected and stored onboard and transmitted to the mission operations center. The AGS performs numerous functions, including independent ground attitude determination, attitude slew planning and commanding, attitude sensor calibration, and real-time monitoring of the health and safety of the ACS. The AGS is developed in MATLAB using a core library of utility functions called the Multi-Mission Three-Axis Satellite System (MTASS). The MTASS library has been used to support mission operations for over thirty NASA missions starting in the late 1990s. It is customized for each mission to meet specific mission requirements. In this paper we describe recent operational experience using the AGS to support the launch and early orbit (L&EO) phase of the Plankton, Aerosol, Cloud Ocean Ecosys-tem (PACE) and Joint Polar Satellite System (JPSS) missions. Our summary of L&EO support for PACE and JPSS includes ACS sensor calibration of the alignment and scale factors for the Star Trackers, Inertial Reference Unit, and Three-Axis Magnetometers. We will also describe new capabilities for planning and executing reaction wheel momentum unloading for the Roman Space Telescope (RST) During the spacecraft early orbit phase, the AGS is operated in the mission operations center by a team of subject matter experts that also develop and configure the AGS soft-ware. This unique approach, integrating system development and operation in a sin-gle engineering team, provides valuable expertise for quick assessment of ACS per-formance and safety; critical to anomaly resolution and mission success.

Guidance, Navigation, and Control↗

DOE OSTI2020

Development of Monitoring Techniques for Binderjet Additive Manufacturing of Silicon Carbide Structures

The Transformational Challenge Reactor (TCR) program is leveraging additive manufacturing (AM) technologies to fabricate nuclear components to be assembled into a fully functional microreactor core. Compared with traditional manufacturing technologies, AM technologies allow (1) observation of the manufacturing process at a much higher resolution in real-time using in situ monitoring technologies to capture the sensor signature that scientifically describes each event occurring over time and space and (2) validation of the manufacturing process quality using domain-informed data analytics techniques as a potential qualification and certification methodology for the final component. This report provides an update on the program work on binder jetting in situ process monitoring and associated data analytics results, as well as sample placement and tracking for the subsequent chemical vapor infiltration (CVI) process. Examples are provided to illustrate the progress. Elements of the Digital Thread and data management are discussed in the main document, and an extensive supplemental material section is provided detailing the Digital Platform, as well as its implementation and components. In conclusion the path forward for the next fiscal year is discussed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Development of Monitoring Techniques for Laser Powder Bed Additive Manufacturing of Metal Structures (Progress Report)

The Transformational Challenge Reactor (TCR) program is leveraging additive manufacturing (AM) technologies to fabricate nuclear grade components to be assembled into a fully functional microreactor core. Compared to traditional manufacturing technologies, additive manufacturing technologies allow (1) observation of the manufacturing process at a much higher resolution in real time using in situ monitoring technologies to capture the sensor signature that scientifically describes each event occurring over time and space, and (2) validation of the manufacturing process quality using domain-informed data analytics techniques as a potential qualification and certification methodology for the final component. This report provides an update on the program work on laser powder bed fusion in-situ process monitoring and associated data analytics results. Examples are provided to illustrate the progress. Elements of the Digital Thread and data management are discussed in the main document, and an extensive supplemental material section is provided detailing the Digital Platform, as well as its implementation and components. In conclusion the path forward for the next fiscal year is discussed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Report on Progress of correlation of in-situ and ex-situ data and the use of artificial intelligence to predict defects

The Transformational Challenge Reactor (TCR) program is leveraging additive manufacturing (AM) technologies to fabricate nuclear components which will be assembled into a fully functional microreactor core. Compared with traditional manufacturing technologies, AM technologies allow (1) real-time observation of the manufacturing process at a much higher resolution using in-situ monitoring technologies to capture the sensor signatures that scientifically describe each event occurring over time and space and (2) validation of the manufacturing process quality using domain-informed data analytics techniques as a potential qualification and certification methodology for the final component. This report provides an update on the program work on in-situ and ex-situ data correlation and associated data analytics results. Examples are provided to illustrate progress with respect to laser powder bed fusion (L-PBF), binder jetting, computed tomography (CT) reconstruction, and mechanical testing. Elements of the Digital Thread and data management infrastructure are discussed in the main document, and an extensive supplemental appendix is provided detailing the Digital Platform, as well as its implementation and subcomponents. In conclusion, the path forward for the next fiscal year is also discussed.

42 ENGINEERING↗

DOE OSTI2018

Open and Extensible Control & Analytics Platform for Synchrophasor Data (Final Report)

The objective of the Open and Extensible Control and Analytics (openECA) Platform for Phasor Data project was to develop an open source software platform that significantly accelerates the production, use, and ongoing development of real-time decision support tools, automated control systems, and off-line planning systems that (1) incorporate synchrophasor data and (2) enhance system reliability while enabling the North American Electric Reliability Corporation (NERC) operating functions of reliability coordinator, transmission operator, and/or balancing authority to be executed more effectively.

99 GENERAL AND MISCELLANEOUS↗

NASA NTRS2016

Development of a Refined Space Vehicle Rollout Forcing Function

For several decades, American manned spaceflight vehicles and the associated launch platforms have been transported from final assembly to the launch pad via a pre-launch phase called rollout. The rollout environment is rich with forced harmonics and higher order effects can be used for extracting structural dynamics information. To enable this utilization, processing tools are needed to move from measured and analytical data to dynamic metrics such as transfer functions, mode shapes, modal frequencies, and damping. This paper covers the range of systems and tests that are available to estimate rollout forcing functions for the Space Launch System (SLS). The specific information covered in this paper includes: the different definitions of rollout forcing functions; the operational and developmental data sets that are available; the suite of analytical processes that are currently in-place or in-development; and the plans and future work underway to solve two immediate problems related to rollout forcing functions. Problem 1 involves estimating enforced accelerations to drive finite element models for developing design requirements for the SLS class of launch vehicles. Problem 2 involves processing rollout measured data in near real time to understand structural dynamics properties of a specific vehicle and the class to which it belongs.

James, George↗

DOE OSTI2023

Real-space Green's function approach for intrinsic losses in x-ray spectra

Intrinsic inelastic losses in x-ray spectra originate from excitations in an interacting electron system due to a suddenly created core-hole. These losses characterize the features observed in x-ray photoemission spectra (XPS), as well as many-body effects such as satellites and edge-singularities in x-ray absorption spectra (XAS). However, they are usually neglected in practical calculations. As shown by Langreth these losses can be treated within linear response in terms of a cumulant Green's function in momentum space. Here we present a complementary ab initio real-space Green's function generalization of the Langreth cumulant in terms of the dynamically screened core-hole interaction W c (ω) and the independent particle response function. Here we find that the cumulant kernel β⁡(ω) is analogous to XAS, but with the transition operator replaced by the core-hole potential with monopole selection rules. The behavior reflects the analytic structure of the loss function, with peaks near the zeros of the dielectric function, consistent with delocalized quasiboson excitations. The approach simplifies when W c (ω) is localized and spherically symmetric. In conclusion, illustrative results and comparisons are presented for the electron gas, sodium, and some early transition metal compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1986

Analytical aberration model for an infrared telescope

An analytical model for an infrared telescope is described. The model gives not only the prescription and the third-order aberrations but also the influence of tilts and decenters of the secondary ont he first- and third-order properties of the system as a function of the input parameters. Predictions obtained with this model are compared with the results of real ray tracing.

Shack, Roland V.↗

DOE OSTI2026

Quantum dynamics of cosmological particle production: interacting quantum field theories with matrix product states

Understanding real-time dynamics of interacting quantum fields in curved space-time remains a major theoretical challenge. We employ tensor network methods to study such dynamics using interacting scalar and gauge theories in 1+1 spacetime dimensions, subject to a quench modeling a homogeneously expanding gravitational background. The models considered are the scalar λϕ 4 theory and the Schwinger model, i.e. a Dirac fermion coupled to a U(1) gauge field which is equivalent via bosonization to a scalar field with a cosine self-interaction. In the free scalar limit, both theories reproduce known analytical results, providing a nontrivial numerical validation of bosonization in curved spacetime for the Schwinger model. Our central finding is that self-interactions lead to a suppression of gravitational particle production compared to the free-field case, as evidenced by two-point functions and the spectra of produced particles. We further examine the behavior of entanglement generation and find that interactions suppress entanglement growth in the λϕ 4 theory, while in the Schwinger model, the interplay between suppressed particle production and enhanced inter-particle correlations leads to more complex entanglement behavior. Our results pave the way for further explorations of nonperturbative quantum real-time dynamics of interacting scalar and gauge theories in arbitrary gravitational backgrounds.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

ν-point energy correletors with F AST EEC: Small-x physics from LHC jets

In recent years, energy correlators have emerged as a powerful tool for studying jet substructure, with promising applications such as probing the hadronization transition, analyzing the quark-gluon plasma, and improving the precision of top quark mass measurements. The projected N-point correlator measures correlations between N final-state particles by tracking the largest separation between them, showing a scaling behavior related to DGLAP splitting functions. These correlators can be analytically continued in N, commonly referred to as ν-correlators, allowing access to non-integer moments of the splitting functions. Of particular interest is the ν → 0 limit, where the small momentum fraction behavior of the splitting functions requires resummation. Originally, the computational complexity of evaluating ν-correlators for M particles scaled as 2 2M , making it impractical for real-world analyses. However, by using recursion, we reduce this to M 2M , and through the FastEEC method of dynamically resolving subjets, M is replaced by the number of subjets. This breakthrough enables, for the first time, the computation of ν-correlators for LHC data. In practice, limiting the number of subjets to 16 is sufficient to achieve percent-level precision, which we validate using known integer-ν results and convergence tests for non-integer ν. We have implemented this in an update to FastEEC and conducted an initial study of power-law scaling in the perturbative regime as a function of ν, using CMS Open Data on jets. The results agree with DGLAP evolution, except at small ν, where the anomalous dimension saturates to a value that matches the BFKL anomalous dimension.

Energy correlators↗

DOE OSTI2020

Real-Time Time-Dependent Electronic Structure Theory

Real-time electronic structure methods provide an unprecedented view of electron dynamics and ultrafast spectroscopy on the atto- and femtosecond time scale with vast potential to yield new insights into the electronic behavior of molecules and materials. Here, we discuss the fundamental theory underlying various real-time electronic structure methods as well as advantages and disadvantages of each. We give an overview of the numerical techniques that are widely used for real-time propagation of the quantum electron dynamics with an emphasis on Gaussian basis set methods. We also showcase many of the chemical applications and scientific advances made by using real-time electronic structure calculations and provide an outlook of possible new directions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Density Matrix Implementation of the Fermi–Löwdin Orbital Self-Interaction Correction Method

The Fermi–Löwdin orbital self-interaction correction (FLOSIC) method effectively provides a transformation from canonical orbitals to localized Fermi–Löwdin orbitals which are used to remove the self-interaction error in the Perdew–Zunger (PZ) framework. This transformation is solely determined by a set of points in space, called Fermi–Löwdin descriptors (FODs), and the occupied canonical orbitals or the density matrix. In this work, we provide a detailed workflow for the implementation of the FLOSIC method for removal of self-interaction error in DFT calculations in an orbital-by-orbital basis that takes advantage of the unitary invariant nature of the FLOSIC method. In this way, it is possible to cast the self-consistent energy minimization at fixed FODs in the same manner than standard Kohn–Sham with one additional term in the Kohn–Sham Hamiltonian that introduces the PZ self-interaction correction. Each energy minimization iteration is divided in two substeps, one for the density matrix and one for the FODs. Expressions for the effective Kohn–Sham matrix and FOD gradients are provided such that its implementation is suitable for most electronic structure codes. Here, we analyze the convergence characteristics of the algorithm and present applications for the evaluation of NMR shielding constants and real-time time-dependent DFT simulations based on the Liouville–von Neumann equation to calculate excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set

We have used diffusion Monte Carlo (DMC) to perform calculations on the L7 benchmark set. DMC is a stochastic numerical integration scheme in real-space and part of a larger set of quantum Monte Carlo methods. The L7 set was designed to test the ability of electronic structure methods to include dispersive interactions. While the agreement between DMC and quantum-chemical state-of-the-art methods is excellent for some of the structures, there are significant differences in others. In contrast to wavefunction-based quantum chemical methods, DMC is a first-principle many-body method with the many-body wavefunction evolving in real space. It includes explicitly all electron–electron interactions and is relatively insensitive to the size of the basis set.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Excitation of fishbone-like mode in tokamaks due to bounce resonances of trapped thermal ions

When the drift kinetic effect of thermal ions is taken into account, a high-frequency fishbone-like mode (FLM) is found to be driven unstable by trapped thermal ions (TTIs) in tokamak plasmas, according to self-consistent magneto-hydrodynamic (MHD)-kinetic hybrid modeling utilizing the MARS-K code [Liu et al., Phys. Plasmas 15, 112503 (2008)] as well as an analytic theory. It is found that, similar to energetic particles, TTIs can also stabilize the internal kink mode, whereas the FLM is excited when the effective beta of TTIs exceeds a threshold value. The real frequency of the FLM is comparable to the bounce frequency of TTIs. The mode structure of the FLM can be significantly different from the conventional step-like function for the associated plasma radial displacement. This drift kinetic induced modification of the mode structure near the q = 1 surface is captured by non-perturbative MHD-kinetic hybrid computations with MARS-K. Furthermore, the FLM can only be triggered by TTIs at sufficiently high thermal temperatures. Both the FLM and the internal kink can be stabilized by sufficiently fast plasma toroidal rotation and parallel sound wave damping. These two conditions of high thermal temperature and (fast) flow stabilization, though making it challenging to observe the TTI-driven FLM in present day experiments, are favorable for the mode excitation in future reactor scale devices.

36 MATERIALS SCIENCE↗

DOE OSTI2018

openECA Platform and Analytics Alpha Test Results

The objective of the Open and Extensible Control and Analytics (openECA) Platform for Phasor Data project is to develop an open source software platform that significantly accelerates the production, use, and ongoing development of real-time decision support tools, automated control systems, and off-line planning systems that (1) incorporate high-fidelity synchrophasor data and (2) enhance system reliability while enabling the North American Electric Reliability Corporation (NERC) operating functions of reliability coordinator, transmission operator, and/or balancing authority to be executed more effectively.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2016

Use of the NLP10x10 Sequential Quadratic Programming Algorithm To Solve Rotorcraft Hub Loads Minimisation Problems

Previous research and experimentation on the use of a non-linear programming constrained optimisation technique to define an optimal control vector for rotorcraft applications indicated that use of this methodology was feasible and desirable in many cases. In particular, use of non-linear programming methods that solve a sequence of related quadratic-programming sub-problems were used successfully to solve these problems. Accordingly, a licence for one of the latest versions of Professor Klaus Schittkowskis very successful Sequential Quadratic Programming NLPQLP software was obtained and used to experiment with and analyse typical optimisation problems of the type encountered in various rotorcraft wind tunnel and flight tests. This research resulted in the development of the general NLPQLP Computation System that could be used to solve problems of the type encountered in various rotorcraft applications where there is a linear dependence of the measurement vector on the control vector, and where equality andor inequality constraints might be imposed. This development was accomplished on a mainframe computer not part of actual wind tunnel andor flight-test experiment, but in a format which was transferable to wind tunnel lap-top computers. Emphasis was directed toward obtaining efficiency, robustness and speed in computation.The System was developed in support of the five-bladed SMART Rotor Active Flap Rotor Hub Loads analytical minimisation research. The design and development of the Computation System was tailored to address the particular requirements of the problem to minimise a performance metric function of measured hub load harmonic angular couple components by optimising the control vector harmonic flap angular couple components subject to constraints on the amplitudes of these control vector harmonic flap angular couple components. In addition, to facilitate real time wind tunnel experimentation, the ability to rapidly selectchange the particular hub load harmonic angular couple components andor the particular control vector harmonic angular couple components to be considered in the optimisation procedure was provided in the System. This capability allows the singling out of particular hub load frequencies andor particular flap angle frequencies to be analysed during testing operations. The System was used very successfully for the SMART Active Flap Rotor Hub minimisation problems considered in the study, the results of which were presented at the American Helicopter Society Fifth Decennial Aeromechanics Specialist Conference in January 2014. Excellent agreement between cases initiated with best guess starting estimates for the control vector elements and cases initiated with zero control vector starting element estimates resulted, indicating the robustness of the NLP10x10 algorithm.

Rotorcraft Hub Loads↗