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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Perspective on Many-Body Methods for Molecular Polaritonic Systems

Recent advances in strong light–matter interactions have revealed a wealth of new physical phenomena in molecules embedded in optical cavities, including modified chemical reactivity, altered excitation spectra, and novel quantum correlations. To describe these effects from first-principles, the field of ab initio quantum electrodynamics (QED) has emerged as a compelling extension of quantum chemistry that treats electronic and photonic degrees of freedom on equal footing. In this Perspective, we review the growing landscape of many-body QED methods, including Hartree–Fock, density functional theory (QEDFT), time-dependent DFT (QED-TDDFT), configuration interaction (QED-CI), complete active space (QED-CASSCF), coupled cluster (QED-CC), quantum Monte Carlo (QED-QMC), and density matrix renormalization group (QED-DMRG), highlighting recent developments and implementations. We further explore real-time methods, gradient and Hessian formalisms, and the integration of nonadiabatic nuclear dynamics. Applications range from benchmark simulations of polaritonic chemistry to quantum simulations on emerging quantum hardware. We conclude by outlining future directions for theory development and interdisciplinary efforts at the interface of quantum chemistry, condensed matter, and quantum optics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Condensed Phase Water Molecular Multipole Moments from Deep Neural Network Models Trained on Ab Initio Simulation Data

Ionic solvation phenomena in liquids involve intense interactions in the inner solvation shell. For interactions beyond the first shell, the ion–solvent interaction energies result from the sum of many smaller-magnitude contributions that can still include polarization effects. Deep neural network (DNN) methods have recently found wide application in developing efficient molecular models that maintain near-quantum accuracy. In this work, we extend the DeePMD-kit code to produce accurate molecular multipole moments in the bulk and near interfaces. The new method is validated by comparing the DNN moments with those generated by ab initio simulations. The moments are used to compute the electrostatic potential at the center of a molecular-sized hydrophobic cavity in water. The results show that the fields produced by the DNN models are in quantitative agreement with the AIMD-derived values. These efficient methods will open the door to more accurate solvation models for large solutes such as proteins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Investigations on the multiple-sector hard-copper X-band accelerating structures

The development of advanced, high gradient accelerating structures is one of the leading activity of the particle accelerator community. In the technological research of new construction methods for these devices, high-power testing is a critical step for the verification of their viability. Recent experiments showed that accelerating cavities made out of hard copper, fabricated without high-temperature processes, can achieve better performance as compared with soft copper ones. Recently, we have built cavities using Tungsten Inert Gas welding and the high-power experiments confirmed that this joining process is a robust and low-cost alternative to brazing or diffusion bonding. This is a good solution for high-gradient operation, with a gradient of about 150 MV/m in X-band, at a breakdown rate of 10 -3 /pulse/meter using a shaped RF pulse with a 150 ns flat part. We continue the design, construction and high power tests of three-cells standing-wave X-band accelerating cavities fabricated with a split-open geometry, made of hard copper and vacuum-sealed by welding. Our aim is the fabrication of accelerating structures made out of hard copper alloys by using innovative cost-effective technologies. Moreover, our method of multiple-sector structures opens the way to new technological approaches and design methods, for example providing the possibility of placing dampers of the parasitic higher-order modes. Such structures with dampers allow for acceleration of multi-bunch beams, both in standing and in travelling-wave accelerating modality. Here, this paper describes the design of two cavities made of multiple sectors that were fabricated at the Italian Institute for Nuclear Physics in Frascati, Italy (INFN-LNF), assembled by means of clamping and then joined with the Tungsten Inert Gas welding in order to preserve the hardness of the metal. These are three-cell standing-wave X-band accelerating cavities, to be operated in the π-mode. We report the low-power RF tests of the first one, made of two halves, and the RF design of the second one, made of four quadrants. Both structures were built for high-gradient tests at SLAC National Accelerator Laboratory.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1978

Tabulation and summary of thermodynamic effects data for developed cavitation on ogive-nosed bodies

Thermodynamic effects data for developed cavitation on zero and quarter caliber ogives in Freon 113 and water are tabulated and summarized. These data include temperature depression (delta T), flow coefficient (C sub Q), and various geometrical characteristics of the cavity. For the delta T tests, the free-stream temperature varied from 35 C to 95 C in Freon 113 and from 60 C to 125 C in water for a velocity range of 19.5 m/sec to 36.6 m/sec. Two correlations of the delta T data by the entrainment method are presented. These correlations involve different combinations of the Nusselt, Reynolds, Froude, Weber, and Peclet numbers and dimensionless cavity length.

Holl, J. W.↗
NASA NTRS1998

Method for Surface Texturing Titanium Products

The present invention teaches a method of producing a textured surface upon an arbitrarily configured titanium or titanium alloy object for the purpose of improving bonding between the object and other materials such as polymer matrix composites and/or human bone for the direct in-growth of orthopaedic implants. The titanium or titanium alloy object is placed in an electrolytic cell having an ultrasonically agitated solution of sodium chloride therein whereby a pattern of uniform "pock mark" like pores or cavities are produced upon the object's surface. The process is very cost effective compared to other methods of producing rough surfaces on titanium and titanium alloy components. The surface textures produced by the present invention are etched directly into the parent metal at discrete sites separated by areas unaffected by the etching process. Bonding materials to such surface textures on titanium or titanium alloy can thus support a shear load even if adhesion of the bonding material is poor.

Banks, Bruce A.↗
DOE OSTI2025

Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems

Coupled-cluster theory (CC) is a highly accurate and versatile method for simulating complex interactions within quantum systems. The extension of CC theory to model mixed electron-photon processes with quantum electrodynamics (QED) has improved our capability to predict cavity-modified chemistry, a field where photons are used as cost-effective and eco-friendly alternatives to catalyze/inhibit chemical reactions. However, calculations with CC methods, even without incorporating QED effects, are often prohibitively expensive. Simulations of larger systems require scalable infrastructures that exist for traditional CC methods but not for QED-CC methods. As such, we present a GPU-enabled, high-performance, open-source implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) within the ExaChem quantum chemistry software package. ExaChem relies on the Tensor Algebra for Many-body Methods (TAMM) infrastructure: a parallel heterogeneous tensor library designed to achieve scalable performance on modern heterogeneous supercomputing platforms. Furthermore, we discuss theoretical foundations, algorithmic details, and numerical benchmarks to showcase the larger systems that ExaChem can simulate and how the integration of photonic degrees-of-freedom alters their ground-state properties.

Basis sets↗
DOE OSTI2025

Learning and discovering multiple solutions using physics-informed neural networks with random initialization and deep ensemble

In this work we explore the capability of physics-informed neural networks (PINNs) to discover multiple solutions. Many real-world phenomena governed by nonlinear differential equations (DEs), such as fluid flow, exhibit multiple solutions under the same conditions, yet capturing this solution multiplicity remains a significant challenge. A key difficulty lies in providing appropriate initial conditions or guesses, as widely used time-marching schemes and Newton’s method are highly sensitive to these choices when solving complex computational problems. While machine learning models, particularly PINNs, have shown promise in solving DEs, their ability to capture multiple solutions remains underexplored. In this work, we propose a simple and practical approach using PINNs to learn and discover multiple solutions. We first demonstrate that PINNs, when combined with random initialization and deep ensemble method—originally developed for uncertainty quantification—can effectively uncover multiple solutions to nonlinear ordinary and partial DEs. Although training large ensembles of PINNs may appear computationally demanding, this can be done efficiently using vectorization techniques supported by modern deep learning frameworks, allowing many networks to be trained simultaneously. Our approach highlights the critical role of initialization in shaping solution diversity, addressing an often-overlooked aspect of machine learning for scientific computing. Furthermore, we propose utilizing PINN-generated solutions as initial conditions or initial guesses for conventional numerical solvers to enhance accuracy and efficiency in capturing multiple solutions. Extensive numerical experiments, including the Allen–Cahn equation and cavity flow, where our approach successfully identifies both stable and unstable solutions, validate the effectiveness of our method. These findings establish a general and efficient framework for addressing solution multiplicity in nonlinear DEs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Improved temperature control for measuring the humidity dependence of aerosol optical properties

Aerosols impact climate and cloud formation by their ability to take up water, which leads to changes in their optical properties. To better characterize the interactions of aerosol with water vapor, a humidification section has been added to the Cavity Attenuation Phase-shift Spectrometry (CAPS) instrument. The CAPS is a diode based method that provides simultaneous measurements of both aerosol total optical extinction and scattering in real-time. We are improving the humidity controlled sample line with new temperature controls. The current system suffers from particlelosses and poorly controlled humidity profiles, both of which were corrected for in the systems redesign. This improved wet-CAPS system has been integrated with a dry-CAPS to simultaneously measure the wet and dry aerosol optical properties. The two CAPS monitors were operated in a dry collection mode to ensure there were no biases between the instruments. Initial calibrations and data were collected to test the functionality of the dual CAPS system (wet + dry). The new two channel CAPS system improves our ability to measure the effects of humidity on aerosol optical properties.

58 GEOSCIENCES↗
DOE OSTI2025

Measuring & Verifying Monopole Gauge Factors Into 50 Ohms

Student poster for HEART 2025. Abstract: Experimental data from multiple methods of measurement as compared to simulation and model data show that free-field antenna characterization methods can be appropriately applied to short, surface mount monopole antennas used in small cavities for shielding effectiveness testing.

Ferreri, Joseph Anthony [Sandia National Laborator↗
NASA NTRS2018

Poppet Valve System and Method

A poppet valve system that includes a valve body having a first and second end and defining a valve cavity and a poppet assembly extending from the first end to the second end and through the valve cavity. The poppet assembly can include a movable poppet head disposed at the first end of the poppet assembly and configured generate a seal by contacting a portion of the valve body and configured to define an opening between the valve cavity and a pressure cavity. The poppet assembly can also include a movable guiding element disposed at the second end of the valve body and a shaft extending from the first end to the second end and coupled to the poppet head and guiding element.

Lynn, Pete↗
DOE OSTI2024

Methods of controllable interstitial oxygen doping in niobium

A method for vacuum heat treating Nb, such as is used in superconducting radio frequency cavities, to engineer the interstitial oxygen profile with depth into the surface to conveniently optimize the low-temperature rf surface resistance of the material. An example application is heating of 1.3 GHz accelerating structures between 250-400° C. to achieve a very high quality factor of 5×1010 at 2.0 K. With data supplied by secondary ion mass spectrometry measurements, application of oxide decomposition and oxygen diffusion theory was applied to quantify previously unknown parameters crucial in achieving the oxygen alloy concentration profiles required to optimize the rf surface resistance. RF measurements of vacuum heat treated Nb superconducting radio frequency cavities confirmed the minimized surface resistance (higher Q0) previously expected only from 800° C. diffusive alloying with nitrogen.

Palczewski, Ari D.↗
NASA NTRS1990

Multigrid solution of unsteady Navier-Stokes equations using a pressure method

A multigrid relaxation method is applied to a pressure-based implicit procedure to solve unseady, incompressible Navier-Stokes equations. The present multigrid method is a Correction Scheme according to Brandt. This method is used to solve the scalar matrices resulting from the finite-volume formulation and uses flux averaging as the restriction operator. The accuracy and computational efficiency are demonstrated with a steady state driven cavity flow and an unsteady flow over a circular cylinder case. The results are compared with single grid results using the OrthoMin conjugate gradient method and experimental data.

Jiang, Y.↗
NASA NTRS1990

Improved boundary layer heat transfer calculations near a stagnation point

A thermal design of a solar receiver has been developed for the solutions of problems involving phase-change thermal energy storage and natural convection loss. Two dimensional axisymmetrical solidification and melting of materials contained between two concentric cylinders of finite length has been studied for thermal energy storage analysis. For calculation of free convection loss inside receiver cavity, two dimensional axisymmetrical, laminar, transient free convection including radiation effects has been studied using integral/finite difference method. Finite difference equations are derived for the above analysis subject to constant or variable material properties, initial conditions, and boundary conditions. The validity of the analyses has been substantiated by comparing results of the present general method with available analytic solutions or numerical results reported in the literature. Both explicit and implicit schemes are tested in phase change analysis with different number of nodes ranging from 4 to 18. The above numerical methods have been applied to the existing solar receiver analyzing computer code as additional subroutines. The results were computed for one of the proposed Brayton cycle solar receiver models running under the actual environmental conditions. Effect of thermal energy storage on the thermal behavior of the receiver has been estimated. Due to the thermal energy storage, about 65% reduction on working gas outlet temperature fluctuation has been obtained; however, maximum temperature of thermal energy storage containment has been increased about 18%. Also, effect of natural convection inside a receiver cavity on the receiver heat transfer has been analyzed. The finding indicated that thermal stratification occurs during the sun time resulting in higher receiver temperatures at the outlet section of the gas tube, and lower temperatures at the inlet section of the gas tube when compared with the results with no natural convection. Due to heat supply from the air during the shade time, minimum temperature has been increased, while maximum temperature has been reduced due to convection loss to air. Consequently, cyclic temperature fluctuation has been reduced 29% for working gas and 16% for thermal energy storage containment. On the other hand, despite the presence of the natural convection the time-averaged temperatures for receiver components were found to be similar for two cases with/without natural convection (maximum difference was 1.8%).

Ahn, Kyung Hwan↗
DOE OSTI2023

Linear shaped-charge jet optimization using machine learning methods

Linear shaped charges are used to focus energy into rapidly creating a deep linear incision. The general design of a shaped charge involves detonating a confined mass of high explosive (HE) with a metal-lined concave cavity on one side to produce a high velocity jet for the purpose of striking and penetrating a given material target. This jetting effect occurs due to the interaction of the detonation wave with the cavity geometry, which produces an unstable fluid phenomenon known as the Richtmyer–Meshkov instability and results in the rapid growth of a long narrow jet. We apply machine learning and optimization methods to hydrodynamics simulations of linear shaped charges to improve the simulated jet characteristics. The designs that we propose and investigate in this work generally involve modifying the behavior of the detonation waves prior to interaction with the liner material. These designs include the placement of multiple detonators and the use of metal inclusions within the HE. In conclusion, we are able to produce a linear shaped-charge design with a higher penetration depth than the baseline case that we consider and accomplish this using the same amount of or less HE.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Ordering Unstructured Meshes for Sparse Matrix Computations on Leading Parallel Systems

The ability of computers to solve hitherto intractable problems and simulate complex processes using mathematical models makes them an indispensable part of modern science and engineering. Computer simulations of large-scale realistic applications usually require solving a set of non-linear partial differential equations (PDES) over a finite region. For example, one thrust area in the DOE Grand Challenge projects is to design future accelerators such as the SpaHation Neutron Source (SNS). Our colleagues at SLAC need to model complex RFQ cavities with large aspect ratios. Unstructured grids are currently used to resolve the small features in a large computational domain; dynamic mesh adaptation will be added in the future for additional efficiency. The PDEs for electromagnetics are discretized by the FEM method, which leads to a generalized eigenvalue problem Kx = AMx, where K and M are the stiffness and mass matrices, and are very sparse. In a typical cavity model, the number of degrees of freedom is about one million. For such large eigenproblems, direct solution techniques quickly reach the memory limits. Instead, the most widely-used methods are Krylov subspace methods, such as Lanczos or Jacobi-Davidson. In all the Krylov-based algorithms, sparse matrix-vector multiplication (SPMV) must be performed repeatedly. Therefore, the efficiency of SPMV usually determines the eigensolver speed. SPMV is also one of the most heavily used kernels in large-scale numerical simulations.

Oliker, Leonid↗
NASA NTRS1995

User's manual for CBS3DS, version 1.0

CBS3DS is a computer code written in FORTRAN 77 to compute the backscattering radar cross section of cavity backed apertures in infinite ground plane and slots in thick infinite ground plane. CBS3DS implements the hybrid Finite Element Method (FEM) and Method of Moments (MoM) techniques. This code uses the tetrahedral elements, with vector edge basis functions for FEM in the volume of the cavity/slot and the triangular elements with the basis functions for MoM at the apertures. By virtue of FEM, this code can handle any arbitrarily shaped three-dimensional cavities filled with inhomogeneous lossy materials; due to MoM, the apertures can be of any arbitrary shape. The User's Manual is written to make the user acquainted with the operation of the code. The user is assumed to be familiar with the FORTRAN 77 language and the operating environment of the computer the code is intended to run.

Reddy, C. J.↗
NASA NTRS2003

Spin Testing for Durability Began on a Self-Tuning Impact Damper for Turbomachinery Blades

NASA and Pratt & Whitney will collaborate under a Space Act Agreement to perform spin testing of the impact damper to verify damping effectiveness and durability. Pratt & Whitney will provide the turbine blade and damper hardware for the tests. NASA will provide the facility and perform the tests. Effectiveness and durability will be investigated during and after sustained sweeps of rotor speed through resonance. Tests of a platform wedge damper are also planned to compare its effectiveness with that of the impact damper. Results from baseline tests without dampers will be used to measure damping effectiveness. The self-tuning impact damper combines two damping methods-the tuned mass damper and the impact damper. It consists of a ball located within a cavity in the blade. This ball rolls back and forth on a spherical trough under centrifugal load (tuned mass damper) and can strike the walls of the cavity (impact damper). The ball s rolling natural frequency is proportional to the rotor speed and can be designed to follow an engine-order line (integer multiple of rotor speed). Aerodynamic forcing frequencies typically follow these engineorder lines, and a damper tuned to the engine order will most effectively reduce blade vibrations when the resonant frequency equals the engine-order forcing frequency. This damper has been tested in flat plates and turbine blades in the Dynamic Spin Facility. During testing, a pair of plates or blades rotates in vacuum. Excitation is provided by one of three methods--eddy-current engine-order excitation (ECE), electromechanical shakers, and magnetic bearing excitation. The eddy-current system consists of magnets located circumferentially around the rotor. As a blade passes a magnet, a force is imparted on the blade. The number of magnets used can be varied to change the desired engine order of the excitation. The magnets are remotely raised or lowered to change the magnitude of the force on the blades. The other two methods apply force to the rotating shaft itself at frequencies independent of the rotor speed. During testing, blade vibration is monitored with strain gauges and laser displacement probes.

Duffy, Kirsten↗