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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

Improved treatment of exact exchange in Quantum ESPRESSO

Here, we present an algorithm and implementation for the parallel computation of exact exchange in Quantum ESPRESSO (QE) that exhibits greatly improved strong scaling. QE is an open-source software package for electronic structure calculations using plane wave density functional theory, and supports the use of local, semi-local, and hybrid DFT functionals. Wider application of hybrid functionals is desirable for the improved simulation of electronic band energy alignments and thermodynamic properties, but the computational complexity of evaluating the exact exchange potential limits the practical application of hybrid functionals to large systems and requires efficient implementations. We demonstrate that existing implementations of hybrid DFT that utilize a single data structure for both the local and exact exchange regions of the code are significantly limited in the degree of parallelization achievable. We present a band-pair parallelization approach, in which the calculation of exact exchange is parallelized and evaluated independently from the parallelization of the remainder of the calculation, with the wavefunction data being efficiently transformed on-the-fly into a form that is optimal for each part of the calculation. For a 64 water molecule supercell, our new algorithm reduces the overall time to solution by nearly an order of magnitude.

97 MATHEMATICS AND COMPUTING↗

Integrating quantum computing resources into scientific HPC ecosystems

Quantum Computing (QC) offers significant potential to enhance scientific discovery in fields such as quantum chemistry, optimization, and artificial intelligence. Yet QC faces challenges due to the noisy intermediate-scale quantum era’s inherent external noise issues. Here, this paper discusses the integration of QC as a computational accelerator within classical scientific high-performance computing (HPC) systems. By leveraging a broad spectrum of simulators and hardware technologies, we propose a hardware-agnostic framework for augmenting classical HPC with QC capabilities. Drawing on the HPC expertise of the Oak Ridge National Laboratory (ORNL) and the HPC lifecycle management of the Department of Energy (DOE), our approach focuses on the strategic incorporation of QC capabilities and acceleration into existing scientific HPC workflows. This includes detailed analyses, benchmarks, and code optimization driven by the needs of the DOE and ORNL missions. Our comprehensive framework integrates hardware, software, workflows, and user interfaces to foster a synergistic environment for quantum and classical computing research. This paper outlines plans to unlock new computational possibilities, driving forward scientific inquiry and innovation in a wide array of research domains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Employing Long-Range Inductive Effects to Modulate Metal-to-Ligand Charge Transfer Photoluminescence in Homoleptic Cu(I) Complexes

Four Cu(I) bis(phenanthroline) photosensitizers formulated from a new ligand structural motif (Cu1-Cu4) coded according to their 2,9-substituents, were synthesized, structurally characterized, and fully evaluated using steady-state and time-resolved absorption and photoluminescence (PL) measurements as well as electrochemistry. The 2,9-disubstituted-3,4,7,8-tetramethyl-1,10-phenanthroline ligands feature the following six-membered ring systems prepared through photochemical synthesis: 4,4-dimethylcyclohexyl (1), tetrahydro-2H-pyran-4-yl (2), tetrahydro-2H-thiopyran-4-yl (3), and 4,4-difluorocyclohexyl (4). Universally, these Cu(I) metal-to-ligand charge transfer (MLCT) chromophores display excited state lifetimes on the microseconds time scale at room temperature, including the three longest-lived homoleptic cuprous phenanthroline excited states measured to date in deaerated CH 2 Cl 2 , τ = 2.5 to 4.3 μs. This series of molecules also feature high PL quantum efficiencies (ΦPL = 5.3 to 12% in CH 2 Cl 2 ). Temperature-dependent PL lifetime experiments confirmed that all these molecules exhibit reverse intersystem crossing and display thermally activated delayed PL from a 1 MLCT excited state lying slightly above the 3 MLCT state, 1050 – 1490 cm -1 . Ultrafast and conventional transient absorption measurements confirmed that the PL originates from the MLCT excited state, which remains sterically arrested, preventing an excessive flattening distortion even when dissolved in Lewis basic CH 3 CN. Combined PL and electrochemical data provided evidence that Cu1-Cu4 are highly potent photoreductants (E ox * = -1.73 to -1.62 V vs. Fc +/o in CH 3 CN), whose potentials are altered solely based on which heteroatoms or substituents are resident on the 2,9-appended ring derivatives. It is proposed that long-range electronic inductive effects are responsible for the systematic modulation observed in the PL spectra, excited state lifetimes, as well as the ground state absorption spectra and redox potentials. Cu1-Cu4 quantitatively follow the energy gap law, correlating well with structurally related cuprous phenanthrolines and are also shown to triplet photosensitize the excited states of 9,10-diphenylanthracene with bimolecular rate constants ranging from 1.61 to 2.82 × 10 8 M –1 s –1 . Furthermore, the ability to tailor both photophysical and electrochemical properties using long-range inductive effects imposed by the 2,9-ring platforms advocates new directions for future MLCT chromophore discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Model-to-model interface for multiscale materials modeling

A low-level model-to-model interface is presented that will enable independent models to be linked into an integrated system of models. The interface is based on a standard set of functions that contain appropriate export and import schemas that enable models to be linked with no changes to the models themselves. These ideas are presented in the context of a specific multiscale material problem that couples atomistic-based molecular dynamics calculations to continuum calculations of fluid ow. These simulations will be used to examine the influence of interactions of the fluid with an adjacent solid on the fluid ow. The interface will also be examined by adding it to an already existing modeling code, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and comparing it with our own molecular dynamics code.

74 ATOMIC AND MOLECULAR PHYSICS↗

Increasing CO 2 Capture Rate in Liquid-Solvent Direct-Air Carbon Capture via Additive Manufacturing

Carbon capture is essential to meeting climate change mitigation goals. One approach currently being commercialized utilizes liquid-based solvents to capture CO 2 directly from the atmosphere but is limited by slow absorption of CO 2 into the liquid. Improved air/solvent liquid mixing increases CO 2 absorption rate, and this increased CO 2 absorption efficiency allows for smaller carbon capture systems with lower capital costs and better economic viability. In this project, we study the use of passive micromixers fabricated by metal additive manufacturing. The micromixer’s small-scale surface geometric features perturb and mix the liquid film to enhance mass transfer and CO 2 absorption. In this project, we evaluated this hypothesis through computational and experimental studies. Computational investigations focused on developing capabilities to simulate thin film (~ 100μm) fluid flow on rough surfaces. Such thin films are in a surface-tension dominated regime and simulations in this regime are prone to instabilities. Improvements to the Nalu code completed in this project resulted in a 10x timestep stability improvement for these problems.

36 MATERIALS SCIENCE↗

Application of satellite time transfer in autonomous spacecraft clocks

The conceptual design of a spacecraft clock that will provide a standard time scale for experimenters in future spacecraft., and can be sychronized to a time scale without the need for additional calibration and validation is described. The time distribution to the users is handled through onboard computers, without human intervention for extended periods. A group parallel binary code, under consideration for onboard use, is discussed. Each group in the code can easily be truncated. The autonomously operated clock not only achieves simpler procedures and shorter lead times for data processing, but also contributes to spacecraft autonomy for onboard navigation and data packetization. The clock can be used to control the sensor in a spacecraft, compare another time signal such as that from the global positioning system, and, if the cost is not a consideration, can be used on the ground in remote sites for timekeeping and control.

Chi, A. R.↗

Assessing the Effects of Various Surface Textures and Features on Turbulent Heat Transfer in Hypersonic Flight

Experiments were conducted in the NASA Ames Hypervelocity Free Flight Aerodynamic Facility (ballistic range) to quantify the effects on turbulent convective heat transfer of distributed surface roughness, and of isolated features, representative of thermal protection systems on atmospheric entry vehicles. The surface textures and features were applied on the conic frusta of 45o sphere-cone models having a nose-to-base radius ratio of 0.5, similar to the forebody geometry of the Galileo and Pioneer-Venus entry probes. Test conditions were selected to provide turbulent roughness Reynolds numbers, k+, in the ranges expected for outer planet entry missions. Turbulent flow on the conic frustum was achieved by tripping the flow on the sphere-segment nose cap with distributed surface roughness, created by sand-blasting the nose cap. Surface textures included distributed, acreage, roughness, as well as cavity and groove discrete features. The majority of the data to be presented are results for distributed roughness, which includes both random, sand-grain-like roughness, and regular pattern roughness. The pattern roughness was designed to represent the roughness on woven thermal protection system materials, such as NASA’s 3-D Medium Density Carbon Phenolic (3MDCP), also known as HEEET, developed by the Heatshield for Extreme Entry Environments Technology project. The pattern roughness tested is a 3-D wavy surface, and includes three different roughness element height-to-spacing ratios representative of two configurations of 3MDCP, and spanning ratios measured both before, and after, ablation in an arc jet test facility. The patterns tested in the ballistic range were laser-etched on metal models, and represented an idealized version of the real-world materials in which each roughness element was nearly identical. Additional tests were performed wherein the laser-etched patterns were degraded by sand-blasting with various sized grit media, to produce regular patterns with superimposed irregular roughness, more representative of flight materials. Results of each will be compared. The discrete features tested included cylindrical cavities and rectangular grooves of various width-to-depth ratios. Cavities represent either heatshield damage, such as from micro-meteoroid and orbital debris (MMOD) damage, or from designed penetrations, such as on the Genesis sample return capsule. The grooves were scaled representations of seams between segments of HEEET material in a notional tiled thermal protection system. The tests examined the effects on turbulent heating downstream of the isolated features. The tests were conducted at speeds between 3 km/s and 4 km/s in air between 0.15 atm and 0.25 atm (Mach numbers between 9 and 12). Roughness Reynolds numbers, k+, ranged from 12 to 70 for the sand roughness, and as high as 200 for the pattern roughness. Boundary-layer parameters required for calculating k+ were evaluated using computational fluid dynamics simulations using the DPLR (Data Parallel Line Relaxation) code. Each model included both rough- and smooth-wall segments, and heat transfer augmentation factors were determined as the ratio of the rough-wall to smooth-wall heat flux measured on each test.

hypersonic↗

A NASA Perspective on Quantum AI, Error Correction, and Beyond

Quantum computing is one of the most enticing computational paradigms with the potential to revolutionize diverse areas of future-generation computational systems. While quantum computing hardware has advanced rapidly, from tiny laboratory experiments to quantum chips that can outperform even the largest supercomputers on specialized computational tasks, these noisy-intermediate scale quantum (NISQ) processors are still too small and non-robust to be directly useful for any real-world applications. We discuss the prospects for quantum computing and AI, highlighting advances in algorithms, both near- and longer-term. Quantum error correction is critical to the realization of any such vision. The talk with touch on some recent exciting advanced in quantum error correction, particularly in dynamical codes. The talk will conclude with an example of how the combination of quantum computing and artificial intelligence can help probe fundamental aspect of quantum physics.

quantum optimization algorithms and sampling↗

Evaluation of Irradiation Creep Effects in HT9 Cladding for FAST Experiments

The push for advanced reactor fuels for improved reactor safety and efficiency had led to a renewed interest in metallic fuel for nuclear reactor applications. Experimental investigation is necessary to ensure a robust understanding of the thermomechanical properties of new metallic fuel designs. Unfortunately, with the current experimental facilities, thoroughly investigating the responses of metallic fuel burnup would take a prohibitively long time. To alleviate this, the Fission Accelerated Steady State Test (FAST) was developed to accelerate the irradiation testing while simultaneously decreasing the sensitivity to fabrication tolerances by reducing the fuel diameter and scaling the experiment. This method successfully scales the radiation effects on the fuel, but the HT9 cladding is not exposed to prototypic radiation conditions. This raises questions on whether the FAST experiment results are truly indicative of the HT9 cladding performance due to radiation induced creep effects not being appropriately accounted for. Using BISON fuel performance code, the simulated FAST cladding strain is compared to simulated EBR-II cladding strain. This is done through a sensitivity study of input parameters and scaling of neutron fluence on the cladding. This allows a parametric comparison of physical phenomena on the effective difference between cladding strains between FAST and equivalent burnup EBR-II fuel pins. The results show that the irradiation induced deformation (creep or swelling) is insignificant compared to the thermal-mechanical deformation. Therefore, the difference between the FAST experiment cladding and the EBR-II experiment cladding is negligible and comparison of fuel system performance between the two experiments is appropriate.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Reuse: A knowledge-based approach

This paper describes our research in automating the reuse process through the use of application domain models. Application domain models are explicit formal representations of the application knowledge necessary to understand, specify, and generate application programs. Furthermore, they provide a unified repository for the operational structure, rules, policies, and constraints of a specific application area. In our approach, domain models are expressed in terms of a transaction-based meta-modeling language. This paper has described in detail the creation and maintenance of hierarchical structures. These structures are created through a process that includes reverse engineering of data models with supplementary enhancement from application experts. Source code is also reverse engineered but is not a major source of domain model instantiation at this time. In the second phase of the software synthesis process, program specifications are interactively synthesized from an instantiated domain model. These specifications are currently integrated into a manual programming process but will eventually be used to derive executable code with mechanically assisted transformations. This research is performed within the context of programming-in-the-large types of systems. Although our goals are ambitious, we are implementing the synthesis system in an incremental manner through which we can realize tangible results. The client/server architecture is capable of supporting 16 simultaneous X/Motif users and tens of thousands of attributes and classes. Domain models have been partially synthesized from five different application areas. As additional domain models are synthesized and additional knowledge is gathered, we will inevitably add to and modify our representation. However, our current experience indicates that it will scale and expand to meet our modeling needs.

Iscoe, Neil↗

Direct-View Multi-Point Two-Component Interferometric Rayleigh Scattering Velocimeter

This paper describes an instantaneous velocity measurement system based on the Doppler shift of elastically scattered laser light from gas molecules (Rayleigh scattering) relative to an incident laser. The system uses a pulsed laser as the light source, direct-viewing optics to collect the scattered light, an interferometer to analyze spectrally the scattered light mixed with the incident laser light, and a CCD camera to capture the resulting interferogram. The system is capable of simultaneous, spatially (approximately 0.2 mm(exp 3)) and temporally (approximately 40 ns) resolved, multiple point measurements of two orthogonal components of flow velocity in the presence of background scattered light, acoustic noise and vibrations, and flow particulates. Measurements in a large-scale axi-symmetric Mach 1.6 H2-air combustion-heated jet running at a flow sensible enthalpy specific to Mach 5.5 hypersonic flight are performed to demonstrate the technique. The measurements are compared with CFD calculations using a finite-volume discretization of the Favre-averaged Navier-Stokes equations (VULCAN code).

Bivolaru, Daniel↗

Middle atmosphere project. A semi-spectral numerical model for the large-scale stratospheric circulation

The complete model is a semispectral model in which the longitudinal dependence is represented by expansion in zonal harmonics while the latitude and height dependencies are represented by a finite difference grid. The model is based on the primitive equations in the log pressure coordinate system. The lower boundary of the model domain is set at the 100 mb level (i.e., near the tropopause) and the effects of tropospheric forcing are included in the lower boundary condition. The upper boundary is at approximately 96 km, and the latitudinal extent is either global or hemispheric. The basic differential equations and boundary conditions are outlined. The finite difference equations are described. The initial conditions are discussed and a sample calculation is presented. The FORTRAN code is given in the appendix.

Holton, J. R.↗

Multiscale aperture synthesis imager

Synthetic aperture imaging has enabled breakthrough observations from radar to astronomy. However, optical implementation remains challenging due to stringent wavefield synchronization requirements among multiple receivers. Here we present the multiscale aperture synthesis imager (MASI), which utilizes parallelism to break complex optical challenges into tractable sub-problems. MASI employs a distributed array of coded sensors that operate independently yet coherently to surpass the diffraction limit of single receiver. It combines the propagated wavefields from individual sensors through a computational phase synchronization scheme, eliminating the need for overlapping measurement regions to establish phase coherence. Light diffraction in MASI naturally expands the imaging field, generating phase-contrast visualizations that are substantially larger than sensor dimensions. Without using lenses, MASI resolves sub-micron features at ultralong working distances and reconstructs 3D shapes over centimeter-scale fields. MASI transforms the intractable optical synchronization problem into a computational one, enabling practical deployment of scalable synthetic aperture systems at optical wavelengths.

electrical and electronic engineering↗

Center for Extended Magnetohydrodynamic Modeling (CEMM), Final Technical Report for UW-Madison Engineering Physics

The Center for Extended Magnetohydrodynamic Modeling (CEMM) focused on the further development, verification, validation, and application of two scientific computation programs, the NIMROD and M3D-C1 codes, for modeling macroscopic dynamics in magnetized plasma. Both NIMROD and M3D-C1 solve the mathematical equations that model two-fluid 3D magnetohydrodynamic (MHD). They are designed and optimized to be efficient and accurate for toroidal confinement physics calculations. The effort improved the fidelity of the physics models, the realism of the treatment of the surrounding vessel, coils, and other structures, the accuracy and efficiency of the algorithms, and the ability to scale calculations to thousands of processors in order to take advantage of leading-edge computers. The primary application areas of Resonant Magnetic Perturbations (RMP), Edge Harmonic Oscillations (EHO), Edge Localized Modes (ELMs), Disruption Studies, Sawteeth and Stationary States, and Kinetic MHD and Neoclassical Tearing Modes (NTM) are of concern for the international ITER experiment, which is under construction in France. The effort by the UW-Madison Engineering Physics component of CEMM improved the numerical methods in the NIMROD code with respect to modeling MHD interchange and two-fluid effects. It also improved the algorithm for solving large algebraic systems to enhance NIMROD's computational performance when running the code in parallel on increasing numbers of processor cores. The modeling efforts included a study of the nonlinear evolution of ballooning, and the findings were supported by analytical theory and computation. Numerical MHD modeling also examined the influences of two-fluid effects on ELMs and RMPs, where "two-fluid" refers to separation of electron dynamics from ion dynamics. Another related aspect considered the effects of a localized layer of electrical current density near the edge of the plasma confinement region. Two-fluid effects on resonant reconnecting instabilities were verified and applied to computations of sawtooth and drift-tearing dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Parallel Simulation of Beam Dynamics in Particle Accelerators [Slides]

Particle accelerators are among the most versatile and important tools of scientific discovery. The Nation's accelerators are responsible for a wealth of advances in materials science, chemistry, the biosciences, particle physics, and nuclear physics. They also have important applications to national security, the environment, energy, medicine, and on the quality of people's lives. LANL has a long history of making pioneering contributions to Accelerator Science including key contributions to the field of Computational Accelerator Physics. These include the development of early beam dynamics codes with space charge (such as PARMILA and PARMELA), the development of rf cavity codes and magnet codes (including Poisson and Superfish), and the development and distribution of codes to the accelerator community through the Los Alamos Accelerator Code Group. LANL researchers also helped pioneer the development of massively parallel space-charge codes. In project t22_accelsim we have moved beyond electrostatic models of collective effects (i.e., solving the Poisson equation in the bunch frame) to fully electromagnetic models based on the Lienard-Wiechert formalism. This approach enables the large-scale simulation of radiation production and collective effects in high brightness electron beams. This is highly relevant to LANL given its future goal of developing an X-ray Free Electron Laser (XFEL). It also directly impacts a LANL LDRD project to develop an undulator-based non-invasive beam profile monitor for beams created in laser-plasma accelerator systems.

43 PARTICLE ACCELERATORS↗

Extend an innovative HPC-Compatible Multiple Temporal-spatial Resolution Concurrent Finite Element Modeling Approach to Guide Laser Powder Bed Fusion Additive

Laser power bed fusing (PBF) additive manufacturing is a key enabling technology to manufacture highly complex and integrated automotive structures. However, the geometric complexity of PBF-AM technique also leads to highly non-uniform heating and cooling rate in the manufactured part, which may cause flaw formation and produce excessive and nonuniform residual stresses, which increase quality uncertainties and manufacture issues, leading to increases in cost and energy consumption in the form of rejected parts. In this research project, we developed an innovative Multi-Spatial-Temporal-Resolution Finite Element (MUST-FE) method and completed the corresponding high performance computation (HPC) platform-based in-house code, which enables high accuracy prediction of temperature and residual stress fields for component-scale PBF-AM manufacture in efficient computation time. The MUST-FE model is calibrated and validated with a “2D pad” AlSi10Mg experiments by matching the melt pool shape and dimension, and with a “XY-cross” AlSi10Mg experiment by matching the thermal distortion and residual stress. The innovative multi-resolution and concurrent modeling approach adopted in this code ensures accuracy and computational efficiency, which will enable energy-efficient and high-yield, low-cost manufacturing of optimized, qualifiable automotive structures and contribute towards reaching technical targets outlined in AMO’s Program Plan to develop additive manufacturing systems that deliver consistently reliable parts with predictable properties.

36 MATERIALS SCIENCE↗

The occultation of beta Scorpii by Jupiter and Io. I - Jupiter.

Use of computer-controlled one-dimensional area-scanning photometers to observe the occultation of the Beta Scorpii system by Jupiter on May 13, 1971. Six high-quality light curves were obtained; three of the occultations of the brighter component Beta Sco A and three of Beta Sco C. The mean scale height of the Jovian upper atmosphere is 32 plus or minus 6 km near -10 deg zenographic latitude, 31 plus or minus 2 km at -47 deg zenographic latitude, and 24 plus or minus 2 km at -57 deg zenographic latitude. The determination of the atmospheric scale height is highly sensitive to the background level subtracted, providing a possible explanation of an earlier result by Baum and Code (1953) placing the scale height at about 8 km. Correlated departures of the light curve from a theoretical isothermal curve are reproduced in the three bright-star curves, and are thus not due to random density fluctuations in the Jovian atmosphere, but are rather due to global stratification. Details of the stratification, which includes at least a number of warm layers, are examined by deconvolution of the light curves. There is evidence for a high-temperature (T greater than 300 K) thermosphere on two of the bright-star light curves.

Hubbard, W. B.↗

Rotationally Adaptive Flight Test Surface

Research on a new design of flutter exciter vane using adaptive materials was conducted. This novel design is based on all-moving aerodynamic surface technology and consists of a structurally stiff main spar, a series of piezoelectric actuator elements and an aerodynamic shell which is pivoted around the main spar. The work was built upon the current missile-type all-moving surface designs and change them so they are better suited for flutter excitation through the transonic flight regime. The first portion of research will be centered on aerodynamic and structural modeling of the system. USAF DatCom and vortex lattice codes was used to capture the fundamental aerodynamics of the vane. Finite element codes and laminated plate theory and virtual work analyses will be used to structurally model the aerodynamic vane and wing tip. Following the basic modeling, a flutter test vane was designed. Each component within the structure was designed to meet the design loads. After the design loads are met, then the deflections will be maximized and the internal structure will be laid out. In addition to the structure, a basic electrical control network will be designed which will be capable of driving a scaled exciter vane. The third and final stage of main investigation involved the fabrication of a 1/4 scale vane. This scaled vane was used to verify kinematics and structural mechanics theories on all-moving actuation. Following assembly, a series of bench tests was conducted to determine frequency response, electrical characteristics, mechanical and kinematic properties. Test results indicate peak-to-peak deflections of 1.1 deg with a corner frequency of just over 130 Hz.

Barrett, Ron↗