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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,459 records · Page 81

Amortized simulation-based frequentist inference for tractable and intractable likelihoods

Abstract High-fidelity simulators that connect theoretical models with observations are indispensable tools in many sciences. If the likelihood is known, inference can proceed using standard techniques. However, when the likelihood is intractable or unknown, a simulator makes it possible to infer the parameters of a theoretical model directly from real and simulated observations when coupled with machine learning. We introduce an extension of the recently proposed likelihood-free frequentist inference ( LF2I ) approach that makes it possible to construct confidence sets with the p -value function and to use the same function to check the coverage explicitly at any given parameter point. Like LF2I , this extension yields provably valid confidence sets in parameter inference problems for which a high-fidelity simulator is available. The utility of our algorithm is illustrated by applying it to three pedagogically interesting examples: the first is from cosmology, the second from high-energy physics and astronomy, both with tractable likelihoods, while the third, with an intractable likelihood, is from epidemiology 3 3 Code to reproduce all of our results is available on https://github.com/AliAlkadhim/ALFFI . .

Computer Science↗

Nuclear signal simulation applied to gas ionizing chambers

Particle transport codes used in detector simulation allow the calculation of the energy deposited by charged particles produced following an interaction. The pulses temporal shaping is more and more used in nuclear measurement into pulse shape analysis techniques. A model is proposed in this paper to simulate the pulse temporal shaping and the associated noise level thanks to the output track file PTRAC provides by Monte-Carlo particle transport codes. The model has been dedicated to ion chambers and more especially for High Pressure Xenon chambers HPXe where the pulse shape analysis can resolve some issues regarding with this technology as the ballistic deficit phenomenon. The model is fully described and an example is presented as a validation of such full detector simulation. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Quantum Simulation of Open Quantum Systems Using a Unitary Decomposition of Operators

Electron transport in realistic physical and chemical systems often involves the nontrivial exchange of energy with a large environment, requiring the definition and treatment of open quantum systems. Because the time evolution of an open quantum system employs a nonunitary operator, the simulation of open quantum systems presents a challenge for universal quantum computers constructed from only unitary operators or gates. Here, we present a general algorithm for implementing the action of any nonunitary operator on an arbitrary state on a quantum device. We show that any quantum operator can be exactly decomposed as a linear combination of at most four unitary operators. We demonstrate this method on a two-level system in both zero and finite temperature amplitude damping channels. Furthermore, the results are in agreement with classical calculations, showing promise in simulating nonunitary operations on intermediate-term and future quantum devices.

74 ATOMIC AND MOLECULAR PHYSICS↗

Revealing important nocturnal and day-to-day variations in fire smoke emissions through a multiplatform inversion

We couple airborne, ground-based, and satellite observations; conduct regional simulations; and develop and apply an inversion technique to constrain hourly smoke emissions from the Rim Fire, the third largest observed in California, USA. Emissions constrained with multiplatform data show notable nocturnal enhancements (sometimes over a factor of 20), correlate better with daily burned area data, and are a factor of 2–4 higher than a priori estimates, highlighting the need for improved characterization of diurnal profiles and day-to-day variability when modeling extreme fires. Constraining only with satellite data results in smaller enhancements mainly due to missing retrievals near the emissions source, suggesting that top-down emission estimates for these events could be underestimated and a multiplatform approach is required to resolve them. As a result, predictions driven by emissions constrained with multiplatform data present significant variations in downwind air quality and in aerosol feedback on meteorology, emphasizing the need for improved emissions estimates during exceptional events.

54 ENVIRONMENTAL SCIENCES↗

Chemical Bond Covalency in Superionic Halide Solid‐State Electrolytes

Abstract Halide solid‐state electrolytes (SSEs) are promising superionic conductors with high oxidative stability and ionic conductivity, making them attractive for all‐solid‐state lithium‐ion batteries. However, most studies have focused on ion‐stacking structures, overlooking the role of bond characteristics in ionic transport. Here, we investigate bond dynamics and the superionic transition (SIT) in bromide electrolyte, Li 3 InBr 6 , using synchrotron X‐ray techniques and ab initio molecular dynamics (AIMD) simulations. We demonstrate that the SIT in halide SSEs is driven by a thermally induced transition in bonding character (ionic to covalent) rather than a change in crystal phase. AIMD simulations further reveal enhanced Li⁺ diffusion and collective anion motion at elevated temperatures. Expanding our study to Li 3 LnBr 6 (Ln = Gd, Tb, Ho, Tm, and Lu), we confirm the widespread occurrence of SIT in this material class, with Li 3 GdBr 6 exhibiting the highest ionic conductivity (5.2 mS cm −1 at 298 K). More importantly, the ionic‐covalent transition is highly tunable through electrolyte modifications, such as cation/anion substitution and synthesis methods. Our findings provide a new perspective on ionic transport, highlighting the critical role of chemical bond characteristics in halide SSEs.

Chemistry↗

A Co-design Framework for Online Data Analysis and Reduction

Science applications preparing for the exascale era are increasingly exploring in situ computations comprising of simulation-analysis-reduction pipelines coupled in-memory. Efficient composition and execution of such complex pipelines for a target platform is a codesign process that evaluates the impact and tradeoffs of various application- and system-specific parameters. In this article, we describe a toolset for automating performance studies of composed HPC applications that perform online data reduction and analysis. We describe Cheetah, a new framework for composing parametric studies on coupled applications, and Savanna, a runtime engine for orchestrating and executing campaigns of codesign experiments. Furthermore, this toolset facilitates understanding the impact of various factors such as process placement, synchronicity of algorithms, and storage versus compute requirements for online analysis of large data. Ultimately, we aim to create a catalog of performance results that can help scientists understand tradeoffs when designing next-generation simulations that make use of online processing techniques. We illustrate the design of Cheetah and Savanna, and present application examples that use this framework to conduct codesign studies on small clusters as well as leadership class supercomputers.

97 MATHEMATICS AND COMPUTING↗

Modeling Hot Spot Experiments on Shocked Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine

The cover picture shows a shock-induced reaction in a porous bed of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). Our study shows compaction, reaction, and gas jetting during the initial stages of shock in the powder bed. Shock reflection at the glass window interface increases hot spot temperatures in HMX product gas in excess of 7000 K at higher impact speeds which is readily observable using pyrometry techniques. We extract a temperature histogram from simulations at discrete times, using it to calculate an effective emission spectrum and effective temperature, T eff , for comparison to data. Calculating T eff based on Planck's Law with a gray body assumption demonstrates good agreement with hot spot temperature data. The agreement with experimental results validates our mesoscale simulations as useful tools for elucidating the role of hot spot mechanisms in the shock initiation of heterogeneous explosives. Finally, more details can be found in the Full Paper by Harry Springer, Will Bassett, Sorin Bastea, Svjetlana Stekovic, and Craig Tarver on page 330 ff.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Versatile Approach to Stabilize Liquid–Liquid Interfaces using Surfactant Self-Assembly

Stabilizing liquid–liquid interfaces, whether between miscible or immiscible liquids, is crucial for a wide range of applications, including energy storage, microreactors, and biomimetic structures. Here, in this study, a versatile approach for stabilizing the water-oil interface is presented using the morphological transitions that occur during the self-assembly of anionic, cationic, and nonionic surfactants mixed with fatty acid oils. The morphological transitions underlying this approach are characterized and extensively studied through small-angle X-ray scattering (SAXS), rheometry, and microscopy techniques. Dissipative particle dynamics (DPD) as a simulation tool is adopted to investigate these morphological transitions both in the equilibrium ternary system as well as in the dynamic condition of the water-oil interface. Such a versatile strategy holds promise for enhancing applications such as liquid-in-liquid 3D printing. Moreover, it has the potential to revolutionize a wide range of fields where stabilizing liquid–liquid interfaces not only offers unprecedented opportunities for fine-tuning nanostructural morphologies but also imparts interesting practical features to the resulting liquid shapes. These features include perfusion capabilities, self-healing, and porosity, which could have significant implications for various industries.

36 MATERIALS SCIENCE↗

Experimental Characterization and Modeling of High Hole Mobility GeSn Quantum Wells: The Role of Alloy Disorder Scattering

Understanding mechanisms influencing electrical transport in material systems not only provides a scientific explanation for observed behavior but also offers insight into ways to enhance transport in devices. This study reports experimental hole mobility of 8 x 10 4 cm 2 V -1 s -1 in a Ge 0.92 Sn 0.08 , the highest recorded mobility for the GeSn system. A study of the material's quality is presented using structural and electrical characterization techniques, with transport data being supported by simulations using an extensive modeling framework. Quantum Hall measurements further indicate the material's high quality and potential spintronic applications, with extracted values of 0.0689$m$ 0 and 13.6 for the effective mass and effective g‐factor, respectively. It is observed that transport is limited by alloy disorder scattering at cryogenic temperatures. A comparative study between the presented structure and similar quantum well heterostructures revealed that the difference in hole mobilities is captured by a disparity in the reduced nominal alloy disorder scattering potential (Δ U alloy = 0.8 eV), that is lower than the value of a fully random alloy (Δ U alloy = 1.4–1.7 eV) potential. The difference in Δ U alloy suggests that heterostructures with similar geometries and alloy compositions can have different alloy disorder scattering, implying that an underlying mechanism, such as short‐range order, may be responsible and warrants further investigation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Bose-Einstein correlations of charged hadrons in proton-proton collisions at $\sqrt{s} =$ 13 TeV

Bose-Einstein correlations of charged hadrons are measured over a broad multiplicity range, from a few particles up to about 250 reconstructed charged hadrons in proton-proton collisions at $ \sqrt{s} $ = 13 TeV. The results are based on data collected using the CMS detector at the LHC during runs with a special low-pileup configuration. Three analysis techniques with different degrees of dependence on simulations are used to remove the non-Bose-Einstein background from the correlation functions. All three methods give consistent results. The measured lengths of homogeneity are studied as functions of particle multiplicity as well as average pair transverse momentum and mass. The results are compared with data from both CMS and ATLAS at $ \sqrt{s} $ = 7 TeV, as well as with theoretical predictions.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Multigrid methods with space–time concurrency

Here, we consider the comparison of multigrid methods for parabolic partial differential equations that allow space–time concurrency. With current trends in computer architectures leading towards systems with more, but not faster, processors, space–time concurrency is crucial for speeding up time-integration simulations. In contrast, traditional time-integration techniques impose serious limitations on parallel performance due to the sequential nature of the time-stepping approach, allowing spatial concurrency only. This paper considers the three basic options of multigrid algorithms on space–time grids that allow parallelism in space and time: coarsening in space and time, semicoarsening in the spatial dimensions, and semicoarsening in the temporal dimension. We develop parallel software and performance models to study the three methods at scales of up to 16K cores and introduce an extension of one of them for handling multistep time integration. We then discuss advantages and disadvantages of the different approaches and their benefit compared to traditional space-parallel algorithms with sequential time stepping on modern architectures.

97 MATHEMATICS AND COMPUTING↗

Isotopic gamma lines for identification of shielding materials

Identifying the constituting materials of concealed objects is crucial in a wide range of sectors, such as medical imaging, geophysics, nonproliferation, national security investigations, and so on. Existing methods face limitations, particularly when multiple materials are involved or when there are challenges posed by scattered radiation and large areal mass. Here we introduce a novel brute-force statistical approach for material identification using high spectral resolution detectors, such as HPGe. The method relies upon updated semianalytic formulae for computing uncollided flux from source of gamma radiation, shielded by a sequence of nested spherical or cylindrical materials. These semianalytical formulae make possible rapid flux estimation for material characterization via combinatorial search through all possible combinations of materials, using a high-resolution HPGe counting detector. An important prerequisite for the method is that the geometry of the objects is known (for example, from X-ray radiography). We demonstrate the viability of this material characterization technique in several use cases with both simulated and experimental data in spherical geometry.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

A multilayer multiconfiguration time-dependent Hartree study of the nonequilibrium Anderson impurity model at zero temperature

Quantum transport is studied for the nonequilibrium Anderson impurity model at zero temperature employing the multilayer multiconfiguration time-dependent Hartree theory within the second quantization representation (ML-MCTDH-SQR) of Fock space. To address both linear and nonlinear conductance in the Kondo regime, two new techniques of the ML-MCTDH-SQR simulation methodology are introduced: (i) the use of correlated initial states, which is achieved by imaginary time propagation of the overall Hamiltonian at zero voltage and (ii) the adoption of the logarithmic discretization of the electronic continuum. Employing the improved methodology, the signature of the Kondo effect is analyzed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A posteriori error analysis of fluid–structure interactions: Time dependent error

A posteriori error analysis is a technique to quantify the error in particular simulations of a numerical approximation method. In this article, we use such an approach to analyze how various error components propagate in certain moving boundary problems. We study quasi-steady state simulations where slowly moving boundaries remain in mechanical equilibrium with a surrounding fluid. Such problems can be numerically approximated with the Method of Regularized Stokelets (MRS), a popular method used for studying viscous fluid–structure interactions, especially in biological applications. Our approach to monitoring the regularization error of the MRS is novel, along with the derivation of linearized adjoint equations to the governing equations of the MRS with a elastic elements. Our main numerical results provide a clear illustration of how the error evolves over time in several MRS simulations.

97 MATHEMATICS AND COMPUTING↗

Co-training of multiple neural networks for simultaneous optimization and training of physics-informed neural networks for composite curing

This paper introduces a Physics-Informed Neural Network (PINN) technique that co-trains neural networks (NNs) that represent each function in a system of equations to simultaneously solve equations representing an out-of-autoclave (OOA) cure process while conducting optimization in adherence to process requirements. Specifically, this co-training approach benefits from using NNs to represent OOA inputs (air temperature profile) and outputs (part and tool temperature profiles and degree of cure). Production requirements can then be levied on the inputs, such as maximum air temperature and minimum cure cycle, and simultaneously on the outputs, such as degree of cure, maximum part temperature, and part temperature rate limits. The technique is validated with finite element (FE) simulations and physical experiments for curing a Toray T830H-6 K/3900-2D composite panel. Furthermore, this novel approach efficiently models and optimizes the OOA cure process.

Composite curing↗

DNS and LES of turbulent flow in a closed channel featuring a pattern of hemispherical roughness elements

Three mesh adaptivity algorithms were developed to facilitate and expedite the use of the CADIS and FW-CADIS hybrid Monte Carlo/deterministic techniques in accurate full-scale neutronics simulations of fusion energy systems with immense sizes and complicated geometries. First, a macromaterial approach enhances the fidelity of the deterministic models without changing the mesh. Second, a deterministic mesh refinement algorithm generates meshes that capture as much geometric detail as possible without exceeding a specified maximum number of mesh elements. Finally, a weight window coarsening algorithm decouples the weight window mesh and energy bins from the mesh and energy group structure of the deterministic calculations in order to remove the memory constraint of the weight window map from the deterministic mesh resolution. The three algorithms were used to enhance an FW-CADIS calculation of the prompt dose rate throughout the ITER experimental facility and resulted in a 23.3% increase in the number of mesh tally elements in which the dose rates were calculated in a 10-day Monte Carlo calculation. Additionally, because of the significant increase in the efficiency of FW-CADIS simulations, the three algorithms enabled this difficult calculation to be accurately solved on a regular computer cluster, eliminating the need for a world-class super computer.

Nuclear Science & Technology↗

Characterizing secondary neutrons at BLIP for isotope production applications

Fast secondary neutrons created at the Brookhaven Linac Isotope Producer (BLIP) facility following proton irradiation were characterized by the foil activation technique and compared with FLUKA Monte Carlo simulations. The FLUKA-simulated neutron flux was spectrally adjusted following the maximum entropy formalism using the International Reactor Dosimetry and Fusion File (IRDFF-II), with predictions agreeing with experimental measurements to within 9 % following the adjustment procedure. Here, a multitude of degrader configurations were simulated to assess the feasibility of improving the fast (E n > 20 MeV) secondary neutron yield at the proposed neutron target position (“N-slot”). A configuration where the N-slot is closest to the proton degrader produced the highest fast neutron yield, with tungsten degraders achieving the best performance. Assuming the optimized target-degrader configuration proposed in this work, we discuss potential isotope production opportunities with secondary neutrons. In most cases the yields are in the order of several mCi.

07 ISOTOPE AND RADIATION SOURCES↗

Mechanisms for carbon adsorption on Au(110)-(2 × 1): A work function analysis

In this paper, the variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular dynamics techniques. Finally, the contribution of various energetically available adsorption sites on the deposition process is analyzed, and the work function behavior with carbon coverage is explained by the resultant electron charge density distributions.

74 ATOMIC AND MOLECULAR PHYSICS↗