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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Development of Next-Generation Additive Chemistry for Direct Air Capture Sorbents (CRADA Final Report)

Introducing antioxidant additives into amine-based DAC sorbents can extend their lifetime. These sorbents are readily prepared by physically mixing additives with amines, a straightforward approach using commercially available materials. Advancing this strategy requires understanding how additives function under varying conditions, especially humidity. This project aims to reveal how humidity and additive chemistry influence oxidative degradation of PEI-based sorbents, levereging LLNL’s expertise in physics-based computational modeling, and Global Thermostat (GT)’s expertise in materials synthesis, characterization, and degradation kinetics testing, to gain fundamental insights into the chemistries and mechanisms of PEI oxidative degradation, and develop design principles that enhance sorbent durability.

36 MATERIALS SCIENCE↗
DOE OSTI2021

CFD Analysis of RLUOB Zone 1 HEPA Filter Plenum and Testing Manifolds

The purpose of this computational fluid dynamics (CFD) analysis is to ensure that Camfil Farr’s upstream and downstream injection and sampling manifolds can meet or exceed the requirements outlined in the ASME AG-1 1997 a(2000) Code on Nuclear Air and Gas Treatment for the testing of HEPA and adsorbent filters. This paper will present a numerical simulation of airflow in the Radiological Laboratory Utility Office Building (RLUOB) zone 1 HEPA filter plenum and testing manifolds using the commercial CFD software ANSYS FLUENT 2020R1. The CFD analysis focuses on the investigation of the air flow distribution and air-aerosol mixing uniformity. The evaluation was done for all steps of the modeling process: grid generation, physics setup, simulation, and post-processing. The mass flow rate in each section of the zone 1 injection and sampling manifolds is also reported.

42 ENGINEERING↗
DOE OSTI2025

A discontinuous Galerkin spectral element method for compressible reacting flows

High-order methods have recently been shown to be an effective tool for high-fidelity flow computations like direct numerical simulations and large-eddy simulations because of their strong balance between accuracy and computational cost. In this work, a high-order discontinuous Galerkin spectral element method (DGSEM) is developed to solve the chemically reacting Navier-Stokes equations. To handle the disparate length and time scales associated with these equations, we develop a novel method which combines the spectral accuracy of the SEM with the flexibility of the DG approach. The framework, implemented in the spectral element code Nek5000, is well suited to capture turbulence in smooth regions of the flow, while maintaining numerical stability in the presence of shocks. An entropy-residual based artificial viscosity is added to smooth shocked regions of flow, and a positivity-preserving limiter is implemented to suppress non-physical oscillations. These enhancements support the numerical stability of the hydrodynamic sub-step, which is decoupled from the chemistry integration through a second-order operator splitting method. Here, a series of smooth and discontinuous validation cases are presented in increasing physical and computational complexity for both inviscid and viscous flows. In particular, simulations of canonical one-dimensional and two-dimensional detonations are performed, and the high-order numerical results are validated against available literature data. Additional validation studies are carried out for classical three-dimensional numerical simulations of incompressible and compressible turbulent flows.

Compressible reacting flows↗
DOE OSTI2018

Reliable density functional calculations for the electronic structure of thermoelectric material ZnSb

In this paper, we present the results of systematic test calculations for the electronic structure of thermoelectric material ZnSb using a first-principles full-potential all electron computational method. We used a linear combination of atomic orbitals (LACO) formalism, based on density functional theory (DFT). The exchange-correlation interaction potential of the many electron system was described by using a generalized gradient approximation (GGA). We compared the calculated indirect and direct band gaps as well as the effective masses of holes and electrons in ZnSb with experimental measurement results. The calculated indirect band gap of ZnSb is 0.56 eV, which agrees very well with the experimentally measured values of 0.50 eV ~ 0.61 eV. The calculated direct band gap at X point is 0.89 eV. The calculated effective masses of electrons and holes in ZnSb also agree with experimental data. The systematical test calculations as well as the comparisons of the calculated results with experimental measurements show that the obtained electronic structure of ZnSb would be reliable. We did not observe a major deficiency of the first-principles DFT calculation for the electronic structure of ZnSb, using full-potential all electron LACO method. The reported electronic structure of single crystal ZnSb from this work may provide a fundamental knowledge base for further research and applications for this important thermoelectric material.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Temperature dependent structural behavior of Mg{sub 70}Zn{sub 30}: A molecular dynamics study

Mg{sub 70}Zn{sub 30} is simplest of metallic glasses having good mechanical properties, biocompatibility with human body and is biodegradable, so it is widely studied material in its class. We present in this paper first principle calculations showing the change in the structure of the system with temperature. The computations are performed using PWSCF tool of Quantum ESPRESSO package, which uses density functional theory for calculations of electronic ground state properties and dynamical structures. With increasing temperature the number of peaks in RDFs reduce in number leaving only a single peak,the system thus makes a transition from non-crystalline solid to liquid state within the range of 300–1000K. First coordination number was found to decrease with rising temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Dissolving salt is not equivalent to applying a pressure on water

Abstract Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water’s structure is drastically changed by dissolved ions is still debated. Based on density functional theory, we employ machine learning based molecular dynamics to model sodium chloride, potassium chloride, and sodium bromide solutions at different concentrations. The resulting reciprocal-space structure factors agree quantitatively with neutron diffraction data. Here we provide clear evidence that the ions in salt water do not distort the structure of water in the same way as neat water responds to elevated pressure. Rather, the computed structural changes are restricted to the ionic first solvation shells intruding into the hydrogen bond network, beyond which the oxygen radial-distribution function does not undergo major change relative to neat water. Our findings suggest that the widely cited pressure-like effect on the solvent in Hofmeister series ionic solutions should be carefully revisited.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

NSRD-15:Computational Capability to Substantiate DOE-HDBK-3010 Data

Safety basis analysts throughout the U.S. Department of Energy (DOE) complex rely heavily on the information provided in the DOE Handbook, DOE-HDBK-3010, Airborne Release Fractions/Rates and Respirable Fractions for Nonreactor Nuclear Facilities, to determine radionuclide source terms from postulated accident scenarios. In calculating source terms, analysts tend to use the DOE Handbook’s bounding values on airborne release fractions (ARFs) and respirable fractions (RFs) for various categories of insults (representing potential accident release categories). This is typically due to both time constraints and the avoidance of regulatory critique. Unfortunately, these bounding ARFs/RFs represent extremely conservative values. Moreover, they were derived from very limited small-scale bench/laboratory experiments and/or from engineered judgment. Thus, the basis for the data may not be representative of the actual unique accident conditions and configurations being evaluated. The goal of this research is to develop a more accurate and defensible method to determine bounding values for the DOE Handbook using state-of-art multi-physics-based computer codes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Recent advances in theoretical and numerical studies of wire array Z-pinch in the IAPCM

Fast Z-pinch has produced the most powerful X-ray radiation source in laboratory and also shows the possibility to drive inertial confinement fusion (ICF). Recent advances in wire-array Z-pinch researches at the Institute of Applied Physics and Computational Mathematics are presented in this paper. A typical wire array Z-pinch process has three phases: wire plasma formation and ablation, implosion and the MRT instability development, stagnation and radiation. A mass injection model with azimuthal modulation coefficient is used to describe the wire initiation, and the dynamics of ablated plasmas of wire-array Z-pinches in (r, θ) geometry is numerically studied. In the implosion phase, a two-dimensional(r, z) three temperature radiation MHD code MARED has been developed to investigate the development of the Magneto-Rayleigh-Taylor(MRT) instability. We also analyze the implosion modes of nested wire-array and find that the inner wire-array is hardly affected before the impaction of the outer wire-array. While the plasma accelerated to high speed in the implosion stage stagnates on the axis, abundant x-ray radiation is produced. The energy spectrum of the radiation and the production mechanism are investigated. The computational x-ray pulse shows a reasonable agreement with the experimental result. We also suggest that using alloyed wire-arrays can increase multi-keV K-shell yield by decreasing the opacity of K-shell lines. In addition, we use a detailed circuit model to study the energy coupling between the generator and the Z-pinch implosion. Recently, we are concentrating on the problems of Z-pinch driven ICF, such as dynamic hohlraum and capsule implosions. Our numerical investigations on the interaction of wire-array Z-pinches on foam convertors show qualitative agreements with experimental results on the “Qiangguang I” facility. An integrated two-dimensional simulation of dynamic hohlraum driven capsule implosion provides us the physical insights of wire-array plasma acceleration, shock generation and production, hohlraum formation, radiation ablation and fuel compression.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

An approach for drag correction based on the local heterogeneity for gas-solid flows

The drag models typically used for gas-solids interaction are mainly developed based on homogeneous systems of flow passing fixed particle assembly. It has been shown that the heterogeneous structures, i.e., clusters and bubbles in fluidized beds, need to be resolved to account for their effect in the numerical simulations. Since the heterogeneity is essentially captured through the local concentration gradient in the computational cells, this study proposes a simple approach to account for the non-uniformity of solids spatial distribution inside a computational cell and its effect on the interaction between gas and solid phases. Finally, to validate this approach, the predicted drag coefficient has been compared to the results from direct numerical simulations. In addition, the need to account for this type of heterogeneity is discussed for a periodic riser flow simulation with highly resolved numerical grids and the impact of the proposed correction for drag is demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Reflection and extinction of light by self-assembled monolayers of a quinque-thiophene derivative: A coherent scattering approach

Scattering matrix theory is used to describe resonant optical properties of molecular monolayers. Three types of coupling are included: exciton-exciton, exciton-photon, and exciton-phonon coupling. We use the K-matrix formalism, developed originally to describe neutron scattering spectra in nuclear physics to compute the scattering of polaritons by phonons. This perturbation approach takes into account the three couplings and allows one to go beyond molecular exciton theory without the need of introducing additional boundary conditions for the polariton. We demonstrate that reflection, absorption, and extinction of light by 2D self-assembled monolayers of molecules containing quinque-thiophene chromophoric groups can be calculated. The extracted coherence length of the Frenkel exciton is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Computational Methods for Multi-Physics Simulation of Melting in Steelmaking

Iron and steel production accounts for approximately 8% of global carbon dioxide (CO) emissions. Pathways to decarbonize include replacing fossil fuels in iron ore reduction and electrifying other steelmaking processes. Iron pellets produced by hydrogen, called Hydrogen Direct Reduced Iron (HDRI), have property differences from those produced using conventional DRI processes. These differences may impact melting in electric arc furnaces (EAF) and other downstream processes. The physical properties of iron pellets vary significantly with temperature during heating, complicating predictions of their behavior. In this project, we seek to develop an integrated simulation, including the fluid flow and convective thermal transport around the pellet particle. We also examine conduction and phase changes within the particle as they impact the melting process. We use adaptive mesh refinement (AMR) to resolve both the changing size of the particle and the complex physics of the interaction between the pellet and the surrounding fluid. We base our simulations on the AMReX-incflo module, which allows large-scale Navier-Stokes simulation while resolving the changing particle size during melting. As we advance our numerical tools, we anticipate an improved understanding of the dynamics of HDRI melting, which will, in turn, accelerate the adoption of low-carbon technologies in the steelmaking industry.

AMReX↗
DOE OSTI2025

Learning robust parameter inference and density reconstruction in flyer plate impact experiments

Estimating physical parameters or material properties from experimental observations is a common objective in many areas of physics and material science. In many experiments, especially in shock physics, radiography is the primary means of observing the system of interest. However, radiography does not provide direct access to key state variables, such as density, which prevents the application of traditional parameter estimation approaches. Here we focus on flyer plate impact experiments on porous materials, and resolving the underlying parameterized equation of state (EoS) and crush porosity model parameters given radiographic observation(s). We use machine learning as a tool to demonstrate with high confidence that using only high impact velocity data does not provide sufficient information to accurately infer both EoS and crush model parameters, even with fully resolved density fields or a dynamic sequence of images. We thus propose an observable data set consisting of low and high impact velocity experiments/simulations that capture different regimes of compaction and shock propagation, and proceed to introduce a generative machine learning approach which produces a posterior distribution of physical parameters directly from radiographs. We demonstrate the effectiveness of the approach in estimating parameters from simulated flyer plate impact experiments, and show that the obtained estimates of EoS and crush model parameters can then be used in hydrodynamic simulations to obtain accurate and physically admissible density reconstructions. Finally, we examine the robustness of the approach to model mismatches, and find that the learned approach can provide useful parameter estimates in the presence of out-of-distribution radiographic noise and previously unseen physics, thereby promoting a potential breakthrough in estimating material properties from experimental radiographic images.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Eavesdropping on the Decohering Environment: Quantum Darwinism, Amplification, and the Origin of Objective Classical Reality

“How much information about a system S can one extract from a fragment F of the environment E that decohered it?” is the central question of Quantum Darwinism. To date, most answers relied on the quantum mutual information of SF, or on the Holevo bound on the channel capacity of F to communicate the classical information encoded in S. Furthermore, these are reasonable upper bounds on what is really needed but much harder to calculate—the accessible information in the fragment F about S. We consider a model based on imperfect c-not gates where all the above can be computed, and discuss its implications for the emergence of objective classical reality. We find that all relevant quantities, such as the quantum mutual information as well as various bounds on the accessible information exhibit similar behavior. In the regime relevant for the emergence of objective classical reality this includes scaling independent of the quality of the imperfect c-not gates or the size of E, and even nearly independent of the initial state of S.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Logical memory address regions

Systems, apparatuses, and methods for implementing logical memory address regions in a computing system. The physical memory address space of a computing system may be partitioned into a plurality of logical memory address regions. Each logical memory address region may be dynamically configured at run-time to meet changing application needs of the system. Each logical memory address region may also be configured separately from the other logical memory address regions. Each logical memory address region may have associated parameters that identify region start address, region size, cell-level mode, physical-to-device mapping scheme, address masks, access permissions, wear-leveling data, encryption settings, and compression settings. These parameters may be stored in a table which may be used when processing memory access requests.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Fock-Space Schrieffer–Wolff Transformation: Classically-Assisted Rank-Reduced Quantum Phase Estimation Algorithm

We present an extension of many-body downfolding methods to reduce the resources required in the quantum phase estimation (QPE) algorithm. In this paper, we focus on the Schrieffer–Wolff (SW) transformation of the electronic Hamiltonians for molecular systems that provides significant simplifications of quantum circuits for simulations of quantum dynamics. We demonstrate that by employing Fock-space variants of the SW transformation (or rank-reducing similarity transformations (RRST)) one can significantly increase the locality of the qubit-mapped similarity-transformed Hamiltonians. The practical utilization of the SW-RRST formalism is associated with a series of approximations discussed in the manuscript. In particular, amplitudes that define RRST can be evaluated using conventional computers and then encoded on quantum computers. The SW-RRST QPE quantum algorithms can also be viewed as an extension of the standard state-specific coupled-cluster downfolding methods to provide a robust alternative to the traditional QPE algorithms to identify the ground and excited states for systems with various numbers of electrons using the same Fock-space representations of the downfolded Hamiltonian. The RRST formalism serves as a design principle for developing new classes of approximate schemes that reduce the complexity of quantum circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Simplex-stochastic collocation method with improved scalability

The Simplex-Stochastic Collocation (SSC) method is a robust tool used to propagate uncertain input distributions through a computer code. However, it becomes prohibitively expensive for problems with dimensions higher than 5. The main purpose of this paper is to identify bottlenecks, and to improve upon this bad scalability. In order to do so, we propose an alternative interpolation stencil technique based upon the Set-Covering problem, and we integrate the SSC method in the High-Dimensional Model-Reduction framework. In addition, we address the issue of ill-conditioned sample matrices, and we present an analytical map to facilitate uniformly-distributed simplex sampling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Discrete Thermodynamics

Here, we consider the dependence of velocity probability distribution functions on the finite size of a thermodynamic system. We are motivated by applications to computational fluid dynamics, hence discrete thermodynamics. We then begin by describing a coarsening process that represents geometric renormalization. Then, based only on the requirements of conservation, we demonstrate that the pervasive assumption of local thermodynamic equilibrium is not form invariant. We develop a perturbative correction that restores form invariance to second-order in a small parameter associated with macroscopic gradients. Finally, we interpret the corrections in terms of unresolved kinetic energy and discuss the implications of our results both in theory and as applied to numerical simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

AMPX: A Modern cross section processing system for generating nuclear data libraries - 14619

Nuclear data libraries are essential for nuclear analysis code systems like SCALE. AMPX has been continuously developed since the early 1970's and is used to generate these data libraries for SCALE. Recently, Oak Ridge National Laboratory (ORNL) initiated a major modernization effort to position AMPX for continued development and deployment on modern computing platforms. An important step toward modernization has been to merge AMPX under the SCALE continuous integration (CI) development framework. As a result, AMPX is now developed under the SCALE software quality assurance plan, providing increased confidence in the quality of data libraries developed and deployed by AMPX. This merge allowed us to develop novel methods to generate self-shielding factors that combine SCALE's resonance self-shielding capabilities with the AMPX library-generation capabilities. AMPX processes Evaluated Nuclear Data Format (ENDF/B) files. The ENDF community is working to develop a more modern format that will replace the existing ENDF/B format. Due to strict space and memory requirements when AMPX was first developed, the original AMPX processing and reading of ENDF data were tightly integrated. On newer computer systems, this is no longer necessary. Now there is a separation between reading and processing which allows for simultaneous support of current and new ENDF formats. As a result, AMPX is positioned to adopt any new ENDF format when available. For end users, the modernization effort has resulted in improved processing capabilities for generating nuclear data libraries. The objective of the paper is to document the latest AMPX cross-section processing capabilities and provide the current status of the AMPX modernization effort. (authors)

42 ENGINEERING↗