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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Heterogeneous phase transformation pathways in additively manufactured Al-Ce-Mn alloys

Heat treatment of additively manufactured Al-Ce based multicomponent alloys leads to complex microstructure evolution. In this research, the ability to extend the phase transformation theories involving nucleation of a product phase from a heterogeneous multi-phase microstructure typical to that of additively manufactured samples is explored. The Al-10Ce-8Mn (wt%) was used as a model alloy system. Under additive manufacturing conditions different solidification microstructures were obtained due to spatial and temporal variations of thermal gradients (G) and liquid-solid interface velocities (R) within a given melt pool. Near the melt pool boundary (high G and low R, referred as MPB region), initially, Al 20 Mn 2 Ce forms from the liquid followed by a eutectic of FCC Al and Al 11 Ce 3 . In the melt pool interiors (low G and high R referred as ES region) a eutectic structure between FCC Al and Al 20 Mn 2 Ce is observed. During subsequent heat treatments, the MPB and ES regions transform into different sets of microstructures. In the MPB region, a fine globular microstructure containing FCC Al, Al 11 Ce 3 , Al 6 Mn, and Al 12 Mn results from the decomposition of Al 20 Mn 2 Ce. In the ES region a faceted Al 51 Mn 7 Ce 4 plate phase results from the decomposition of Al 20 Mn 2 Ce. The formation of the Al 51 Mn 7 Ce 4 phase within the eutectic microstructure at the boundaries of FCC Al and Al 20 Mn 2 Ce has not been reported in the literature. Further, these two distinct phase transformation pathways are rationalized based on the role of driving force on the nucleation of (Al 6 Mn) and/or metastable intermetallic (Al 51 Mn 7 Ce 4 ) phases at the interface of aluminum (FCC) and the non-equilibrium intermetallic (Al 20 Mn 2 Ce) phases.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Data-Driven Exploration of Climate Attractor Manifolds For Long-Term Predictability

Focal Area: This white paper responds to Focal Area 3. We seek to gain insight into decadal-scale climate predictability by applying novel manifold-finding probabilistic AI techniques to the complex data produced by Earth System models (ESMs) such as E3SM. The associated portfolio of research activities leverages DOE’s asset mix of HPC platforms, climate expertise, climate simulation codes, and AI expertise. Science Challenge: Climate and climate models are dynamical systems exhibiting properties that are interpretable through chaos theory. The theory contains an important concept that is relevant to multi-decade-scale climate prediction: a chaotic attractor. While the space containing all the possible states of the Earth’s atmosphere and ocean, the possible weather, is large, the realized states tend to stay near the smaller-dimensioned attractor. This behavior is responsible for the “order behind the irregularity” [1] of climate phenomena. Climate change can be thought of as a change in the properties of the attractor, and predicting the climate over years to decades is equivalent to predicting how those properties will change. To date, the attractor has been a useful conceptual tool, but has not been amenable to direct characterization. A new development is the advent of efficient high-dimensional manifold-finding probabilistic AI techniques, which permit a data-driven characterization of the ESM attractor and its probability distribution over weather states. Such a characterization would result in a natural dimensional reduction — a “non-linear Principal Components Analysis (PCA) adapted to climate simulation data” — leading to important advances in scenario-based long-term climate prediction, long-term prediction of water cycle extremes, ESM verification, inter-model comparison, and process model development.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2002

An Experimental Investigation of Incompressible Richtmyer-Meshkov Instability

Richtmyer-Meshkov (RM) instability occurs when two different density fluids are impulsively accelerated in the direction normal to their nearly planar interface. The instability causes small perturbations on the interface to grow and eventually become a turbulent flow. It is closely related to Rayleigh-Taylor instability, which is the instability of a planar interface undergoing constant acceleration, such as caused by the suspension of a heavy fluid over a lighter one in the earth's gravitational field. Like the well-known Kelvin-Helmholtz instability, RM instability is a fundamental hydrodynamic instability which exhibits many of the nonlinear complexities that transform simple initial conditions into a complex turbulent flow. Furthermore, the simplicity of RM instability (in that it requires very few defining parameters), and the fact that it can be generated in a closed container, makes it an excellent test bed to study nonlinear stability theory as well as turbulent transport in a heterogeneous system. However, the fact that RM instability involves fluids of unequal densities which experience negligible gravitational force, except during the impulsive acceleration, requires RM instability experiments to be carried out under conditions of microgravity. This experimental study investigates the instability of an interface between incompressible, miscible liquids with an initial sinusoidal perturbation. The impulsive acceleration is generated by bouncing a rectangular tank containing two different density liquids off a retractable vertical spring. The initial perturbation is produced prior to release by oscillating the tank in the horizontal direction to produce a standing wave. The instability evolves in microgravity as the tank travels up and then down the vertical rails of a drop tower until hitting a shock absorber at the bottom. Planar Laser Induced Fluorescence (PLIF) is employed to visualize the flow. PLIF images are captured by a video camera that travels with the tank. Figure 1 is as sequence of images showing the development of the instability from the initial sinusoidal disturbance far into the nonlinear regime which is characterized by the appearance of mushroom structures resulting from the coalescence of baroclinic vorticity produced by the impulsive acceleration. At later times in this sequence the vortex cores are observed to become unstable showing the beginnings of the transition to turbulence in this flow. The amplitude of the growing disturbance after the impulsive acceleration is measured and found to agree well with theoretical predictions. The effects of Reynolds number (based on circulation) on the development of the vortices and the transition to turbulence are also determined.

Jacobs, J. W.↗
DOE OSTI2023

Robustness of electronic screening effects in electron spectroscopies: Example of V 2 O 5

In bulk and low-dimensional extended systems, the screening of excitations by the electron cloud is a key feature governing spectroscopic properties. Widely used computational approaches, especially in the framework of many-body perturbation theory, such as the GW approximation and the resulting approximate Bethe-Salpeter equation, are explicitly formulated in terms of the screened Coulomb interaction. In the present work, we explore the effect of screening in absorption and electron energy loss spectroscopy, concentrating on the effect of local distortions on the screening and elucidating the resulting changes in the various spectra. Using the layered bulk oxide V 2 O 5 as prototype material, we show in which way local distortions affect the screening, and in which way changes in the screening impact electron energy loss and absorption spectra including excitons. We highlight cancellations that make many-body effects in the spectra very robust with respect to structural modifications, while the band structure undergoes significant changes and the nature of the excitations may also be affected. Here, this yields insight concerning the structure-properties relations that are crucial for the use of V 2 O 5 as energy storage material, and more generally, that may be used to optimize the analysis and the calculation of electronic spectra in complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Reaction processes at step edges on S-decorated Cu(111) and Ag(111) surfaces: MD analysis utilizing machine learning derived potentials

We report a variety of complexation, reconstruction, and sulfide formation processes can occur at step edges on the {111} surfaces of coinage metals (M) in the presence of adsorbed S under ultra-high vacuum conditions. Given the cooperative many-atom nature of these reaction processes, Molecular Dynamics (MD) simulation of the associated dynamics is instructive. However, only quite restricted Density Functional Theory (DFT)-level ab initio MD is viable. Thus, for M = Ag and Cu, we instead utilize the DeePMD framework to develop machine-learning derived potentials, retaining near-DFT accuracy for the M–S systems, which should have broad applicability. These potentials are validated by comparison with DFT predictions for various key quantities related to the energetics of S on M(111) surfaces. The potentials are then utilized to perform extensive MD simulations elucidating the above diverse restructuring and reaction processes at step edges. Key observations from MD simulations include the formation of small metal–sulfur complexes, especially MS 2 ; development of a local reconstruction at A-steps featuring an S-decorated {100} motif; and 3D sulfide formation. Additional analysis yields further information on the kinetics for metal–sulfur complex formation, where these complexes can strongly enhance surface mass transport, and on the propensity for sulfide formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Fundamental limitations on photoisomerization from thermodynamic resource theories

Small, out-of-equilibrium, and quantum systems defy simple thermodynamic expressions. Such systems are exemplified by molecular switches, which exchange heat with a bath. These molecules can photoisomerize, or change conformation, or switch, on absorbing light. The photoisomerization probability depends on kinetic details that couple the molecule’s energetics to its dissipation. Therefore, a simple, general, thermodynamic-style bound on the photoisomerization probability seems out of reach. We derive such a bound using a resource theory. The resource-theory framework is a set of mathematical tools, developed in quantum information theory, used to generalize thermodynamics to small and quantum settings. From this toolkit has been derived a generalization of the second law, the thermomajorization preorder. We use thermomajorization to upper-bound the photoisomerization probability. Then, we compare the bound with an equilibrium prediction and with a Lindbladian model. We identify a realistic parameter regime in which the Lindbladian evolution saturates the thermomajorization bound. We also quantify the energy coherence in the electronic degree of freedom, and we argue that this coherence cannot promote photoisomerization. Overall, this work illustrates how quantum-information-theoretic thermodynamics can elucidate complex quantum processes in nature, experiments, and synthetics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Local-Field Effects in Linear Response Properties within a Polarizable Frozen Density Embedding Method

In this work, we present a polarizable frozen density embedding (FDE) method for calculating polarizabilities of coupled subsystems. The method (FDE-pol) combines a FDE method with an explicit polarization model such that the expensive freeze/thaw cycles can be bypassed, and approximate nonadditive kinetic potentials are avoided by enforcing external orthogonality between the subsystems. To describe the polarization of the frozen environment, we introduce a Hirshfeld partition-based density-dependent method for calculating the atomic polarizabilities of atoms in molecules, which alleviates the need to fit the atomic parameters to a specific system of interest or to a larger general set of molecules. Further, we show that the Hirshfeld partition-based method predicts molecular polarizabilities close to the basis set limit, and thus, a single basis set-dependent scaling parameter can be introduced to improve the agreement against the reference polarizability data. To test the model, we characterized the uncoupled and coupled response of small interacting molecular complexes. Here, the coupled response properties include the perturbation of the frozen system due to the external perturbation which is ignored in the uncoupled response. We show that FDE-pol can accurately reproduce both the exact uncoupled polarizability and the coupled polarizabilities of the supermolecular systems. Using damped response theory, we also demonstrate that the coupled frequency-dependent polarizability can be described by including local field effects. The results emphasize the necessity of including local-field effects for describing the response properties of coupled subsystems, as well as the importance of accurate atomic polarizability models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Highly Asymmetric Graphene Layer Doping and Band Structure Manipulation in Rare Earth–Graphene Heterostructure by Targeted Bonding of the Intercalated Gadolinium

Heterostructures consisting of vertically stacked two-dimensional (2D) materials have recently gained large attention due to their highly controllable electronic properties and resulting quantum phases. In contrast to the mechanically stacked multilayered systems, which offer exceptional control over a stacking sequence or interlayer twist angles, the epitaxially grown 2D materials express unprecedented quality and stability over wafer-scale lengths. However, controlling the growth conditions remains a major obstacle toward the formation of complex, epitaxial heterostructures with well-defined electronic properties. Here, we synthesized a trilayer graphene heterostructure on the SiC(0001) substrate with two specific interlayer locations occupied by gadolinium. We applied multitechnique methodology based on low-temperature scanning tunneling microscopy/spectroscopy (STM/S) and angle-resolved photoelectron spectroscopy (ARPES) to determine the intercalant’s locations in the complex, epitaxial graphene heterostructure. Our approach relies on very high quality and large, micrometer-scale homogeneity of the synthesized system. The experimentally determined electronic structure is dominated by the two topmost graphene layers. Overall, our spectroscopic results show quantitative agreement between global ARPES, local STM/S, and density functional theory predictions. The characterized electronic properties primarily reflect highly anisotropic doping levels between the two corresponding graphene layers, which significantly affect the band structure topology. Two pairs of hybridized massive Dirac bands from our initial synthesis–the bilayer graphene on the SiC(0001) substrate–are transformed upon Gd intercalation into two pairs of massless Dirac bands with a new hybridization region in between. Our results open perspectives in the realization of exotic 2D quantum materials via atomically precise synthesis of epitaxial, multilayered graphene–rare earth heterostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Real-space Kohn–Sham density functional theory for complex energy applications

Real-space Kohn-Sham density functional theory (real-space KS-DFT) enables large-scale electronic structure simulations that is particularly well-suited for the modern high-performance computing (HPC) architectures. This feature article reviews its theoretical foundations, highlights the algorithmic advances and recent developments, and showcases applications in complex nano systems. We aim to provide a perspective on the trajectory of real-space KS-DFT as an emerging tool for computational chemistry and materials science in the exascale era.

Zhang, Zeyi↗
DOE OSTI2026

Comparison between explicit and implicit discretization strategies for a dissipative thermal environment

We investigate strategies for simulating open quantum systems coupled to dissipative baths by comparing explicit wave function-based discretization [via multi-layer multi-configuration time-dependent Hartree (ML-MCTDH)] and the implicit density matrix-based master equation method [via tree tensor network hierarchical equations of motion (TTN-HEOM)]. For dissipative baths characterized by exponentially decaying bath correlation functions, the implicit discretization approach of HEOM—rooted in bath correlation function decompositions—proves significantly more efficient than explicit discretization of the bath into discrete harmonic modes. Explicit methods, like ML-MCTDH, require extensive mode discretization to approximate continuum baths, leading to computational bottlenecks. Case studies for two-level systems and a Fenna–Matthews–Olson complex model highlight TTN-HEOM’s superiority in capturing dissipative dynamics with relaxations with a minimal number of auxiliary modes, while the explicit methods are as exact as the HEOM in pure dephasing regimes. This comparison is enabled by the TENSO package, which has both ML-MCTDH and TTN-HEOM implemented using the same computational structure and propagation strategy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Reduced-Order Models of Static Power Grids based on Spectral Clustering

For large-scale interconnected power systems that cover large geographical areas, certain electrical studies are required so that appropriate decisions ensure system reliability and low cost. For such studies, it is often neither practical nor necessary to model in detail the entire power system, which is increasingly complex due to a more diverse range of grid assets to choose from in both short and long-term planning. The goal of this paper is to present a methodology to reduce the order of large-scale power networks based on spectral graph theory given that current methods for static network reduction are not scalable. A brief analysis of some spectral clustering properties to determine which graph Laplacian matrix should be used and why is included. The analysis shows that the utilization of the normalized graph Laplacian is more advantageous for clustering purposes. Techniques are proposed to approximate cost functions for the aggregated generators. This is done via linear regression. The reduced-order model obtained with the proposed methodology has an accuracy above 94% and solves the scalability issue commonly present in other reduction methods. If the utilization of the reduced-order model is either constrained to load levels above mid-peak demand, or cost functions of aggregated units are approximated via a piecewise quadratic approach, then the error distribution is in the order of 10^-3. .

Baquedano-Aguilar, Mario D.↗
DOE OSTI2021

Massively Parallel Capability in Sierra/SD for Simulation Vibration with Piezoelectrics

Sierra/SD is an engineering structural dynamics code that provides Sandia and other customers a tool to model structural and acoustic physics on large complex physical systems using massively parallel processing. This report provides a detailed overview on Sierra/SD’s most recent physics package: coupled electro-mechanical physics. This capability uses the finite element method to model coupled electro-mechanical physics exhibited by piezoelectric materials. This report provides an applications overview, theory overview, and verification examples demonstrating the electro-mechanical physics modeling capabilities of Sierra/SD.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Compositional Reasoning for Hierarchical State Machines

Harel statecharts and its derivatives are popular graphical languages for specifying discrete control systems via hierarchical state machines. Separately, there has been a long line of work on specifying concurrent systems with process calculi which come equipped with an algebraic theory, the ability reason compositionally about various temporal properties, and strong type systems. While these two approaches to modeling systems are tantalizingly similar, the integrated reasoning principles that exist for process calculi have not been demonstrated in hierarchical state machines. A key issue is that operational theories for process calculi do not behave like control systems, and thus, there is virtually no tool support for modeling control systems with such languages. For a control system designer, bringing the integrated, more scalable reasoning from the process calculi to state-machine languages would enable the specification of more complex systems and a more modular systems development process. Our insight is that we can recover many important results from the process calculi in hierarchical state machines with local scope. We employ a structural operational semantics, which is ubiquitous in process and 𝜆-calculi but uncommon in hierarchical statemachine formalizations, to enable inductive reasoning about behavior. Taking inspiration from the structure of process calculi metatheories, we define a calculus of refinement and equivalence that we prove sound with respect to local notion of (bi)simulation. Furthermore, we prove that the calculus preserves the behavioral properties of reactivity, observational determinism, traces, and linear temporal properties. Our results are mechanized in the Rocq proof assistant.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1998

Trajectory design strategies that incorporate invariant manifolds and swingby

Libration point orbits serve as excellent platforms for scientific investigations involving the Sun as well as planetary environments. Trajectory design in support of such missions is increasingly challenging as more complex missions are envisioned in the next few decades. Software tools for trajectory design in this regime must be further developed to incorporate better understanding of the solution space and, thus, improve the efficiency and expand the capabilities of current approaches. Only recently applied to trajectory design, dynamical systems theory now offers new insights into the natural dynamics associated with the multi-body problem. The goal of this effort is the blending of analysis from dynamical systems theory with the well established NASA Goddard software program SWINGBY to enhance and expand the capabilities for mission design. Basic knowledge concerning the solution space is improved as well.

Guzman, J. J.↗
NASA NTRS2011

Initiating Molecular Growth in the Interstellar Medium via Dimeric Complexes of Observed Ions and Molecules

A feasible initiation step for particle growth in the interstellar medium (ISM) is simulated by means of ab quantum chemistry methods. The systems studied are dimer ions formed by pairing nitrogen containing small molecules known to exist in the ISM with ions of unsaturated hydrocarbons or vice versa. Complexation energies, structures of ensuing complexes and electronic excitation spectra of the encounter complexes are estimated using various quantum chemistry methods. Moller-Plesset perturbation theory (MP2, Z-averaged perturbation theory (ZAP2), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)), and density functional theory (DFT) methods (B3LYP) were employed along with the correlation consistent cc-pVTZ and aug-cc-pVTZ basis sets. Two types of complexes are predicted. One type of complex has electrostatic binding with moderate (7-20 kcal per mol) binding energies, that are nonetheless significantly stronger than typical van der Waals interactions between molecules of this size. The other type of complex develops strong covalent bonds between the fragments. Cyclic isomers of the nitrogen containing complexes are produced very easily by ion-molecule reactions. Some of these complexes show intense ultraviolet visible spectra for electronic transitions with large oscillator strengths at the B3LYP, omegaB97, and equations of motion coupled cluster (EOM-CCSD) levels. The open shell nitrogen containing carbonaceous complexes especially exhibit a large oscillator strength electronic transition in the visible region of the electromagnetic spectrum.

Bera, Partha P.↗
NASA NTRS2015

A Framework of Working Across Disciplines in Early Design and R&D of Large Complex Engineered Systems

This paper examines four primary methods of working across disciplines during R&D and early design of large-scale complex engineered systems such as aerospace systems. A conceptualized framework, called the Combining System Elements framework, is presented to delineate several aspects of cross-discipline and system integration practice. The framework is derived from a theoretical and empirical analysis of current work practices in actual operational settings and is informed by theories from organization science and engineering. The explanatory framework may be used by teams to clarify assumptions and associated work practices, which may reduce ambiguity in understanding diverse approaches to early systems research, development and design. The framework also highlights that very different engineering results may be obtained depending on work practices, even when the goals for the engineered system are the same.

McGowan, Anna-Maria Rivas↗
NASA NTRS2017

Fuzzy Logic Controller Stability Analysis Using a Satisfiability Modulo Theories Approach

While many widely accepted methods and techniques exist for validation and verification of traditional controllers, at this time no solutions have been accepted for Fuzzy Logic Controllers (FLCs). Due to the highly nonlinear nature of such systems, and the fact that developing a valid FLC does not require a mathematical model of the system, it is quite difficult to use conventional techniques to prove controller stability. Since safety-critical systems must be tested and verified to work as expected for all possible circumstances, the fact that FLC controllers cannot be tested to achieve such requirements poses limitations on the applications for such technology. Therefore, alternative methods for verification and validation of FLCs needs to be explored. In this study, a novel approach using formal verification methods to ensure the stability of a FLC is proposed. Main research challenges include specification of requirements for a complex system, conversion of a traditional FLC to a piecewise polynomial representation, and using a formal verification tool in a nonlinear solution space. Using the proposed architecture, the Fuzzy Logic Controller was found to always generate negative feedback, but inconclusive for Lyapunov stability.

Fuzzy Logic Controller↗
DOE OSTI2022

Model reduction methods for nuclear emulators

The field of model order reduction (MOR) is growing in importance due to its ability to extract the key insights from complex simulations while discarding computationally burdensome and superfluous information. We provide an overview of MOR methods for the creation of fast & accurate emulators of memory- and compute-intensive nuclear systems, focusing on eigen-emulators and variational emulators. As an example, we describe how 'eigenvector continuation' is a special case of a much more general and well-studied MOR formalism for parameterized systems. We continue with an introduction to the Ritz and Galerkin projection methods that underpin many such emulators, while pointing to the relevant MOR theory and its successful applications along the way. Here, we believe that this guide will open the door to broader applications in nuclear physics and facilitate communication with practitioners in other fields.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗