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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 433 records · Page 24

Physics constrained learning for data-driven inverse modeling from sparse observations

Deep neural networks (DNN) have been used to model nonlinear relations between physical quantities. Those DNNs are embedded in physical systems described by partial differential equations (PDE) and trained by minimizing a loss function that measures the discrepancy between predictions and observations in some chosen norm. This loss function often includes the PDE constraints as a penalty term when only sparse observations are available. As a result, the PDE is only satisfied approximately by the solution. However, the penalty term typically slows down the convergence of the optimizer for stiff problems. We present a new approach that trains the embedded DNNs while numerically satisfying the PDE constraints. We develop an algorithm that enables differentiating both explicit and implicit numerical solvers in reverse-mode automatic differentiation. This allows the gradients of the DNNs and the PDE solvers to be computed in a unified framework. We demonstrate that our approach enjoys faster convergence and better stability in relatively stiff problems compared to the penalty method. Furthermore, our approach allows for the potential to solve and accelerate a wide range of data-driven inverse modeling, where the physical constraints are described by PDEs and need to be satisfied accurately.

97 MATHEMATICS AND COMPUTING↗

Simple new methods for deducing lifetimes in recoil distance Doppler-shift measurements

In this work, new approaches for lifetime determination using data from recoil distance Doppler-shift experiments are presented based on the fundamental properties of the functions describing the time evolution of the population of excited nuclear states. To some extent, one of them represents a contraction of the well-known Differential decay-curve method (DDCM) by using the most reliable data point [the maximum of the $n_i(t)$ function describing the population of level $\textit{i}$ in time] and a purely numerical procedure avoiding any fitting of decay curves. The combination with the standard DDCM analysis is promising for improving the reliability and the precision of the results for the lifetimes obtained. The novel part of the approach consists of using a chain of equations at the consecutive maxima of the ni(t) functions, which allow us to precisely determine the ratio of the lifetimes of two consecutive levels and, in the case where one of these lifetimes is known, to determine the unknown one. In addition, a simple integral derivation of the lifetime is presented involving the peak areas measured at different distances, and an application of the first moments (expectation values and centroids in time) of the $n_i(t)$ functions for determining lifetimes is also demonstrated to be useful.

47 OTHER INSTRUMENTATION↗

Medial axis and local thickness computation using the Fast Sweeping Method

This report describes an efficient and robust voxel-based methodology for computing the medial axis, local thickness, and distance-to-skeleton of arbitrary three-dimensional geometries. It is assumed that the object can be represented by an exact or approximate signed distance function on a discrete grid. The gradient of such function is used to formulate a hyperbolic partial differential equation (PDE) that models the collapse of the position vector in space. By exploiting the causality property of the PDE, the Fast Sweeping Method is able to obtain the solution in a finite number of sweeps independent of the mesh resolution. The intersection of characteristic lines leads to the formation of shocks and a discrete bisector function is used to identify the medial axis. The same PDE approach is used to compute the local thickness inside the object and obtain the distance-to-skeleton field. Multiple examples are given in two and three dimensions along with a resolution study. The methodology has optimal complexity and yields subsecond computational times for geometries with over a million zones on a single core. The methodology is also capable of parallelization across shared and distributed memory architectures.

97 MATHEMATICS AND COMPUTING↗

Computational model for predicting the performance of fluid-powered longiudinal piston modules and motors.

A Matlab-based computational model line code has been developed for predicting the performance of fluid-powered longitudinal piston modules and motors. A system of equations has been developed based upon applying the conservation of mass to a control volume defined by a reciprocating piston. The method results in a differential equation that predicts the pressure gradient in the control volume as a function of rotor rotation angle. The model uses an integration scheme to predict the pressure state in the control volume. The orifice equation is used to predict the flowrate in and out of the control volume. From the resulting solution the torque and speed characteristics of the motor configuration can be predicted, optimized, or tailored for a specific requirement.SAND2019-13983 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Taylor, Michael↗

Optical and magneto-optical properties of ferromagnetic monolayer CrBr 3 : A first-principles G W and G W plus Bethe-Salpeter equation study

The discovery of atomically thin two-dimensional (2D) magnetic semiconductors has triggered enormous research interest recently. In this paper, we use first-principles many-body perturbation theory to study a prototypical 2D ferromagnetic semiconductor, monolayer chromium tribromide (CrBr 3 ). With broken time-reversal symmetry, spin-orbit coupling, and excitonic effects included through the full-spinor GW and GW plus Bethe-Salpeter equation (GW-BSE) methods, we compute the frequency-dependent layer polarizability tensor and dielectric function tensor that govern the optical and magneto-optical (MO) properties. In addition, we provide a detailed theoretical formalism for simulating magnetic circular dichroism, MO Kerr effect, and Faraday effect, demonstrating the approach with monolayer CrBr 3 . Due to reduced dielectric screening in 2D and the localized nature of the Cr d orbitals, we find strong self-energy effects on the quasiparticle band structure of monolayer CrBr 3 that give a 3.8 eV indirect bandgap. Also, excitonic effects dominate the low-energy optical and MO responses in monolayer CrBr 3 where a large exciton binding energy of 2.3 eV is found for the lowest bright exciton state with excitation energy at 1.5 eV. We further find that the MO signals demonstrate strong dependence on the excitation frequency and substrate refractive index. Furthermore, our theoretical framework for modeling optical and MO effects could serve as a powerful theoretical tool for future study of optoelectronic and spintronics devices consisting of van der Waals 2D magnets.

36 MATERIALS SCIENCE↗

Solving quasi-free and quadratic Lindblad master equations for open fermionic and bosonic systems

The dynamics of Markovian open quantum systems are described by Lindblad master equations. For fermionic and bosonic systems that are quasi-free, i.e. with Hamiltonians that are quadratic in the ladder operators and Lindblad operators that are linear in the ladder operators, we derive the equation of motion for the covariance matrix. This determines the evolution of Gaussian initial states and the steady states, which are also Gaussian. Using ladder super-operators (a.k.a. third quantization), here we show how the Liouvillian can be transformed to a many-body Jordan normal form which also reveals the full many-body spectrum. Extending previous work by Prosen and Seligman, we treat fermionic and bosonic systems on equal footing with Majorana operators, shorten and complete some derivations, also address the odd-parity sector for fermions, give a criterion for the existence of bosonic steady states, cover non-diagonalizable Liouvillians also for bosons, and include quadratic systems. In extension of the quasi-free open systems, quadratic open systems comprise additional Hermitian Lindblad operators that are quadratic in the ladder operators. While Gaussian states may then evolve into non-Gaussian states, the Liouvillian can still be transformed to a useful block-triangular form, and the equations of motion for k-point Green’s functions form a closed hierarchy. Based on this formalism, results on criticality and dissipative phase transitions in such models are discussed in a companion paper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

First-principles equations of state and structures of liquid metals in multi-megabar conditions

Liquid metals at extreme pressures and temperatures are widely interested in the high-pressure community. Based on density functional theory molecular dynamics, we conduct first-principles investigations on the equation of state ( EOS) and structures of four metals (Cu, Fe, Pb, and Sn) at 1.5–5 megabar conditions and 5 × 10 3 –4 × 10 4 K. Our first-principles EOS data enable evaluating the performance of four EOS models in predicting Hugoniot densities and temperatures of the four systems. We find the melting temperature of Cu is 1000–2000 K higher and shows a similar Clapeyron slope, in comparison to those of Fe. Our structure, coordination number, and diffusivity analysis indicates all the four liquid metals form similar simple close-packed structures. Our results set theoretical benchmarks for EOS development and structures of metals in their liquid states and under dynamic compression.

36 MATERIALS SCIENCE↗

Modeling the Environment-Dependent Kinetics of Oxygen Reduction Reaction – a Continuum Model for Electric Double Layer

Here, for proton-exchange-membrane fuel cells (PEMFCs) to achieve broad commercialization, improved energy-conversion efficiency with minimal Pt-based electrocatalyst is required. Because the sluggish rate of oxygen reduction reaction (ORR) limits the efficiency of PEMFCs, the efficiency improvement requires a better understanding of ORR kinetics and mechanism to design better catalyst. To understand the ORR mechanism, theoretical and experimental analyses have been conducted. While previous studies reasonably explained the catalyst-dependent activity on single crystal catalysts in 0.1 M perchloric acid solution, the explicit effect of electrolyte and related microenvironments is not thoroughly understood. The change in the electrolyte alters the electric-double-layer (EDL) structure and thus the local microenvironment at the electrode/electrolyte interface. Thus, the structure of the EDL should be carefully analyzed to uncover the electrolyte-dependent reaction kinetics. In this talk, we propose a multiscale continuum model to predict the EDL structure and examine the effect of perchloric acid concentration on ORR activity on Pt (111). The model includes Density Potential Functional Theory (DPFT) for electron density and Modified Poisson Boltzmann equation for species’ density and electric potential. Also, the interaction between adsorbents and electric field is taken into account by minimizing the grand potential. After model validation with experimentally measured double-layer capacity data as a function of applied potential and concentration, the effect of the perchloric acid concentration (0.02 M – 0.2 M) on ORR activity is analyzed and discussed. It is shown that the model reproduces the specific activity obtained in the experiments when assuming the oxygen adsorption is limiting the rate, which can be attributed to the large energetic barrier for solvent reorganization. Then, extension of the model to PEMFC ionomer electrolytes will be introduced. Overall, the model framework and findings provide insights into the ORR mechanism and guidance on how to tailor catalyst materials for increased PEMFC performance.

30 DIRECT ENERGY CONVERSION↗

A Decision-Making Machine Learning Approach in Hermite Spectral Approximations of Partial Differential Equations

The accuracy and effectiveness of Hermite spectral methods for the numerical discretization of partial differential equations on unbounded domains are strongly affected by the amplitude of the Gaussian weight function employed to describe the approximation space. This is particularly true if the problem is under-resolved, i.e., there are no enough degrees of freedom. The issue becomes even more crucial when the equation under study is time-dependent, forcing in this way the choice of Hermite functions where the corresponding weight depends on time. In order to adapt dynamically the approximation space, it is here proposed an automatic decision-making process that relies on machine learning techniques, such as deep neural networks and support vector machines. The algorithm is numerically tested with success on a simple 1D problem, but the main goal is its exportability in the context of more serious applications. Here we also show at the end an application in the framework of plasma physics.

97 MATHEMATICS AND COMPUTING↗

Machine-learning based model reduction for partial differential equations

We develop a novel synergistic approach between model reduction and machine learning. The specific goal of this project is to aid in the construction of reduced order models for basis functions that are custom-made to represent the solution of partial differential equations. Partial differential equations (PDEs) are one of the main mathematical tools for describing physical phenomena. However, due to either efficiency or necessity, for many real-world problems, we are interested in constructing reduced order models (ROMs) which focus only on the explicit computation of subsets of the active spatio-temporal scales in the problem, while treating the interaction with the rest of the scales approximately. The task of accurate representation of such interactions (usually called memory terms) constitutes a vast area of research known as model reduction. PI Stinis has significant expertise in the construction of ROMs for complex systems. In addition, in recent work with the project key participant Qadeer, they have utilized machine learning to acquire custom-made basis functions (CBFs) to expand the solutions of PDEs. In the proposed work, we will merge the two concepts by constructing ROMs for subsets of the CBFs needed to represent the solution of a PDE. Specifically, we will use the Mori-Zwanzig model reduction formalism to construct ROMs for subsets of CBFs for nonlinear PDEs of various complexity, as well as investigate the usage of CBFs in the spectral vanishing viscosity method for problems that can form shocks in finite time. The outcome of the research is aimed to be proof-of-concept about a novel synergistic approach between model reduction and machine learning, thus advancing the field of scientific machine learning. Such a capability will benefit the efficient modeling of physical systems appearing in various areas of interest to the DOE.

97 MATHEMATICS AND COMPUTING↗

Parametrically driven nonlinear Dirac equation with arbitrary nonlinearity

Here, the damped and parametrically driven nonlinear Dirac equation with arbitrary nonlinearity parameter $\kappa$ is analyzed, when the external force is periodic in space and given by $\mathcal{f(x) = r}$ cos(Kx), both numerically and in a variational approximation using five collective coordinates (time dependent shape parameters of the wave function). Our variational approximation satisfies exactly the low-order moment equations. Because of competition between the spatial period of the external force λ = 2π/K , and the soliton width $l_s$, which is a function of the nonlinearity $\kappa$ as well as the initial frequency ω 0 of the solitary wave, there is a transition (at fixed ω 0 ) from trapped to unbound behavior of the soliton, which depends on the parameters $\mathcal{r}$ and K of the external force and the nonlinearity parameter $\kappa$. We previously studied this phenomena when $\kappa$ = 1 where we showed that for λ $\gg l_s$ the soliton oscillates in an effective potential, while forλ $\ll l_s$ it moves uniformly as a free particle. In this paper we focus on the $\kappa$ dependence of the transition from oscillatory to particle behavior and explicitly compare the curves of the transition regime found in the collective coordinate approximation as a function of $\mathcal{r}$ and K when $\kappa$ = 1/2,1,2 at fixed value of the frequency ω 0 . Since the solitary wave gets narrower for fixed ω 0 as a function of $\kappa$, we expect and indeed find that the regime where the solitary wave is trapped is extended as we increase $\kappa$.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Excitonic Anisotropy in Single‐Crystalline 2D Silver Phenylchalcogenides

2D materials exhibiting in‐plane anisotropy enable new applications in directional energy transport and polarized optical response. Silver phenylchalcogenides (AgEPh) – including mithrene (AgSePh), tethrene (AgTePh), and thiorene (AgSPh) – represent an exciting new addition to this family, with optical response spanning the visible to near‐UV. Here, excitonic anisotropy is predicted and characterized in this family of materials using a combination of ab initio theory and optical micro‐spectroscopy of single‐crystalline flakes. Using density functional theory and GW with the Bethe–Salpeter equation calculations, it is revealed that all AgEPh compounds exhibit anisotropic electronic band structure and host multiple delocalized excitons with in‐plane anisotropy. Room‐temperature polarization‐resolved optical micro‐spectroscopy shows that orthogonally polarized excitons with similar energy lead to nearly isotropic absorption in AgSPh, whereas energy separation between excitonic resonances in AgSePh and AgTePh leads to strong absorption and emission anisotropy. Cryogenic reflectance micro‐spectroscopy further reveals exciton fine structure in AgSePh, reconciling the discrepancies between room‐temperature experiments and theoretical predictions. Finally, it is demonstrated that the optical response of thicker AgEPh crystals is influenced by photonic effects arising from finite crystal size. Overall, this work advances the understanding of the relationship between anisotropic structure, composition, and excitonic properties in AgEPh, providing a foundation for technological integration.

2D↗

Adaptive Variational Quantum Imaginary Time Evolution Approach for Ground State Preparation

Abstract An adaptive variational quantum imaginary time evolution (AVQITE) approach is introduced that yields efficient representations of ground states for interacting Hamiltonians on near‐term quantum computers. It is based on McLachlan's variational principle applied to imaginary time evolution of variational wave functions. The variational parameters evolve deterministically according to equations of motions that minimize the difference to the exact imaginary time evolution, which is quantified by the McLachlan distance. Rather than working with a fixed variational ansatz, where the McLachlan distance is constrained by the quality of the ansatz, the AVQITE method iteratively expands the ansatz along the dynamical path to keep the McLachlan distance below a chosen threshold. This ensures the state is able to follow the quantum imaginary time evolution path in the system Hilbert space rather than in a restricted variational manifold set by a predefined fixed ansatz. AVQITE is used to prepare ground states of H 4 , H 2 O, and BeH 2 molecules, where it yields compact variational ansätze and ground state energies within chemical accuracy. Polynomial scaling of circuit depth with system size is shown through a set of AVQITE calculations of quantum spin models. Finally, quantum Lanczos calculations are demonstrated alongside AVQITE without additional quantum resource costs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Incoherent diffractive dijet production and gluon Bose enhancement in the nuclear wave function

We investigate the effect of gluon Bose enhancement in the nuclear wave function on the dijet production in incoherent diffractive processes in DIS and ultraperipheral collisions. We demonstrate that Bose enhancement leads to an enhancement of diffractive dijet production cross section when the transverse momenta of the two jets are aligned at zero relative angle. This enhancement is maximal when the magnitude of the transverse momenta of the two jets are equal, and disappears rather quickly as a function of the ratio of the two momenta. We study both the dilute limit and fully nonlinear dense regime where the nuclear wave function is evolved with the leading order JIMWLK equation. In both cases we observe a visible effect, with it being enhanced by the evolution due to the dynamical generation of the color neutralization scale.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Investigation of Corrosion of 304 Stainless, Inconel 625, and Haynes 230 in a Chloride-Salt-Based Thermal Storage Medium

One of the critical challenges for latent heat thermal energy storage systems in concentrating solar power applications is corrosion of metallic alloys as containment and heat transfer fluid tube materials in corrosive salts at high temperatures. In this study, the effects of MgCl 2 on the corrosion of stainless steel 304, Inconel 625, and Haynes 230 alloys were investigated through embedded metal samples in the graphite foam/MgCl 2 storage medium. Four experimental testing modules were fabricated, and experimental tests were conducted under controlled environment by heating the testing modules to and keeping them at 750 °C for 100, 200, 500, and 1000 h. The estimated corrosion rates based on the weight losses for stainless steel 304, Inconel 625, and Haynes 230 were 94, 9, and 8 μm/year, respectively. The fitted equations for the loss of the thickness as functions of the exposure time show that the corrosion rates decrease with the exposure time. Additionally, the results on the corrosion zones or depths and chromium segregation ranges of the experimental samples are also presented.

36 MATERIALS SCIENCE↗

A Review of the Influence of Processing Parameters on ODS Steels Produced via Additive Manufacturing Techniques

Abstract This paper reviews current observations regarding processing conditions for oxide dispersion-strengthened steels consolidated through additive manufacturing techniques. Variations in ODS steels observed across process parameters include changes in grain size, grain texture, oxide size, density of oxides, porosity, melt pool characteristics, and mechanical properties. These properties were then compared across techniques to understand which techniques and processing conditions lead to the highest strength, ductility, and oxide density. Current literature suggests that a mix of grain types, in the form of either morphology or phase, can significantly increase the strength of printed ODS steels. Meanwhile, the most ductile samples, regardless of consolidation technique or matrix material, were made from feedstock with oxide additions located on the powder surface. Reported grain and oxide sizes were plotted against the ratio of laser power to scan speed, volumetric energy density, and normalized enthalpy. No strong correlation between these values and microstructural features was observed. The plots that were made suggest that a larger data set, more in-depth representative equations, and more defined material properties as a function of specific feedstock used are necessary to determine a value that can be correlated to the printed ODS steel microstructure.

deJong, Matthew↗

Direct Monte Carlo Simulations of Chemical Equilibrium Composition of Molecular Fluid Mixtures Under Shock Conditions

A new Monte Carlo simulation method is implemented which holds the number and kind of atoms constant rather than the number and kind of molecules for a molecular fluid mixture. Chemical reactions are allowed as a correlated move of atoms such as an interchange of atoms between molecules. Equilibrium chemical composition is determined as an average over the simulation along with equation of state quantities. Results are presented for N 2 + O 2 → 2NO at 30GPa and 3000K. The equilibrium composition is shown to be sensitive to the potentials between unlike species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗