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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The Pele Simulation Suite for Reacting Flows at Exascale

In this work, we present the Pele suite of software tools for compressible and incompressible reacting flows. The Pele suite leverages several different libraries, notably AMReX and SUNDIALS, to achieve performance portability on heterogeneous computing architectures across the supercomputing landscape. The Pele suite is comprised of PeleC, a compressible reacting flow block-structured adaptive mesh refinement solver, PeleLMeX, a low-Mach number reacting flow block-structured adaptive mesh refinement solver, Pele-Physics, a library for transport, thermodynamics, finite rate chemistry, soot, spray and radiation physics. The objective of this paper is (i) to present the code development efforts necessary to achieve highly effective and scalable applications for exascale machines and (ii) to detail the performance results of the Combustion-Pele project applications on Oak Ridge National Laboratory's Frontier. We show good weak and strong scaling results for both PeleC and PeleLMeX up to more than 50 billion cells on more than 4096 Frontier graphics processing unit nodes. We also present a capability demonstration simulation of a dual-fuel pulse compression ignition engine (six adaptive mesh refinement levels, and 60 billion cells or 2.1 trillion degrees of freedom) on Frontier, to date one of the largest simulations performed on the first exascale-class supercomputer.

adaptive mesh refinement↗
DOE OSTI2024

PeleMP: The Multiphysics Solver for the Combustion Pele Adaptive Mesh Refinement Code Suite

Combustion encompasses multiscale, multiphase reacting flow physics spanning a wide range of scales from the molecular scales, where chemical reactions occur, to the device scales, where the turbulent flow is affected by the geometry of the combustor. This scale disparity and the limited measurement capabilities from experiments make modeling combustion a significant challenge. Recent advancements in high-performance computing (HPC), particularly with the Department of Energy's Exascale Computing Project (ECP), have enabled high-fidelity simulations of practical applications to be performed. The major physics submodels, including chemical reactions, turbulence, sprays, soot, and thermal radiation, exhibit distinctive computational characteristics that need to be examined separately to ensure efficient utilization of computational resources. This paper presents the multiphysics solver for the Pele code suite, called PeleMP, which consists of models for spray, soot, and thermal radiation. Here, the mathematical and algorithmic aspects of the model implementations are described in detail as well as the verification process. The computational performance of these models is benchmarked on multiple supercomputers, including Frontier, an exascale machine. Results are presented from production simulations of a turbulent sooting ethylene flame and a bluff-body swirl stabilized spray flame with sustainable aviation fuels to demonstrate the capability of the Pele codes for modeling practical combustion problems with multiphysics. This work is an important step toward the exascale computing era for high-fidelity combustion simulations providing physical insights and data for predictive modeling of real-world devices.

42 ENGINEERING↗
DOE OSTI2024

Combustion-Pele: An Exascale Capability for Improving Engine Design

Combustion, the complex chemical reaction made possible by igniting a mixture of fuel and oxygen to produce heat and light, serves as the nation’s primary source of power generation and the linchpin of the transportation industry. For more than 100 years, internal combustion engines (ICEs) have been converting energy from the burning of fuel—gasoline, for example—into a mechanical process that makes vehicles move. Recently, ICEs have come under heavy scrutiny for their contribution to greenhouse gas emissions, yet combustion-based systems are projected to dominate the marketplace for decades. Exascale systems are helping researchers design new high-efficiency, low-emission combustion engines that operate at much lower temperatures to maintain the nation’s energy security and limit negative environmental impacts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2017

LiDAR-Derived Surface Roughness Signatures of Basaltic Lava Types at the Muliwai a Pele Lava Channel, Mauna Ulu, Hawai'i

We used light detection and ranging (LiDAR) data to calculate roughness patterns (homogeneity, mean-roughness, and entropy) for five lava types at two different resolutions (1.5 and 0.1 m/pixel). We found that end-member types (a a and pahoehoe) are separable (with 95% confidence) at both scales, indicating that roughness patterns are well suited for analyzing types of lava. Intermediate lavas were also explored, and we found that slabby-pahoehoe is separable from the other end-members using 1.5 m/pixel data, but not in the 0.1 m/pixel analysis. This suggests that the conversion from pahoehoe to slabby-pahoehoe is a meter-scale process, and the finer roughness characteristics of pahoehoe, such as ropes and toes, are not significantly affected. Furthermore, we introduce the ratio ENT/HOM (derived from lava roughness) as a proxy for assessing local lava flow rate from topographic data. High entropy and low homogeneity regions correlate with high flow rate while low entropy and high homogeneity regions correlate with low flow rate.We suggest that this relationship is not directional, rather it is apparent through roughness differences of the associated lava type emplaced at the high and low rates, respectively.

Whelley, Patrick L.↗
DOE OSTI2024

Roadmap on perovskite light-emitting diodes

Abstract In recent years, the field of metal-halide perovskite emitters has rapidly emerged as a new community in solid-state lighting. Their exceptional optoelectronic properties have contributed to the rapid rise in external quantum efficiencies (EQEs) in perovskite light-emitting diodes (PeLEDs) from <1% (in 2014) to over 30% (in 2023) across a wide range of wavelengths. However, several challenges still hinder their commercialization, including the relatively low EQEs of blue/white devices, limited EQEs in large-area devices, poor device stability, as well as the toxicity of the easily accessible lead components and the solvents used in the synthesis and processing of PeLEDs. This roadmap addresses the current and future challenges in PeLEDs across fundamental and applied research areas, by sharing the community’s perspectives. This work will provide the field with practical guidelines to advance PeLED development and facilitate more rapid commercialization.

14 SOLAR ENERGY↗
DOE OSTI2024

Exciton Dynamics in Layered Halide Perovskite Light‐Emitting Diodes

Abstract Layered halide perovskites have garnered significant interest due to their exceptional optoelectronic properties and great promises in light‐emitting applications. Achieving high‐performance perovskite light‐emitting diodes (PeLEDs) requires a deep understanding of exciton dynamics in these materials. This review begins with a fundamental overview of the structural and photophysical properties of layered halide perovskites, then delves into the importance of dimensionality control and cascade energy transfer in quasi‐2D PeLEDs. In the second half of the review, more complex exciton dynamics, such as multiexciton processes and triplet exciton dynamics, from the perspective of LEDs are explored. Through this comprehensive review, an in‐depth understanding of the critical aspects of exciton dynamics in layered halide perovskites and their impacts on future research and technological advancements for layered halide PeLEDs is provided.

Baek, Sung‐Doo↗
NASA NTRS1983

Two classes of volcanic plumes on Io

Results of an analysis of the properties, source regions and deposits of volcanic plumes on Io are presented which suggest the presence of two plume types. Eruptions at the Aten Patera caldera in the south polar region and the Surt caldera in the far north, which were deduced to have taken place between the times of the Voyager 1 and Voyager 2 encounters from evidence of surface changes, are similar to the Pele eruption. These Pele-type eruptions are characterized by durations of from a few days to a few weeks, dark-red annular deposits of about 1400 km in diameter, temperatures of about 650 K and locations restricted to areas with large, silicate landforms. Smaller, more numerous eruptions of the Prometheus type were observed on both encounters, being characterized by durations in excess of several years, bright ringed deposits about 250 km in diameter, restriction to an equatorial location high in SO2 and temperatures less than 400 K. In addition, an intermediate type of feature was noted at either end of the linear feature Loki. Two separate mechanisms, involving SO2 and sulfur as driving sources, are proposed to account for the Pele- and Prometheus-type eruptions, respectively, and the discrete temperatures of the plumes are suggested to reflect the temperatures at which sulfur is a low-viscosity fluid.

Mcewen, A. S.↗
DOE OSTI2024

Unraveling the Luminescence Quenching Mechanism in Strong and Weak Quantum-Confined CsPbBr 3 Triggered by Triarylamine-Based Hole Transport Layers

Luminescence quenching by hole transport layers (HTLs) is one of the major issues in developing efficient perovskite light-emitting diodes (PeLEDs), particularly prominent in blue-emitting devices. While a variety of material systems have been used as interfacial layers, the origin of such quenching and the type of interactions between perovskites and HTLs are still ambiguous. Here, we present a systematic investigation of the luminescence quenching of CsPbBr 3 by a commonly employed hole transport polymer, Poly(9,9-dioctylfluorene-alt-N-(4-sec-butylphenyl)-diphenylamine) (TFB) in LEDs. Strong and weakly quantum-confined CsPbBr 3 (nanoplatelets (NPLs)/nanocrystals (NCs)) are rationally selected to study the quenching mechanism by considering the differences in their morphology, energy level alignments, and quantum confinement. The steady-state and time-resolved Stern-Volmer plots unravel the dominance of dynamic and static quenching at lower and higher concentrations of TFB, respectively, with maximum quenching efficiency of 98%. The quenching rate in NCs is faster than in NPLs owing to their longer PL lifetimes and weak quantum confinement. The ultrafast transient absorption results support these dynamics and rule out the involvement of Forster or Dexter energy transfer. Finally, the 1D 1 H and 2D NOESY NMR study confirms the exchange of native ligands at the NCs surface with TFB, leading to dark CsPbBr 3 -TFB ensemble formation accountable for luminescence quenching. This highlights the critical role of the triarylamine functional group on TFB (also the backbone of many HTLs) in the quenching process. These results shed light on the underlying reasons for the luminescence quenching in PeLEDs and will help to choose the interfacial layers rationally for developing efficient LEDs.

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

CMLM (Co-Optimized Machine-Learned Manifolds) [SWR-23-41]

Co-optimized Machine-Learned Manifolds (CMLM) is a data-driven approach for developing reduced-order manifold models for high-dimensional chemically reacting systems. It involves a specially designed neural network, the training of which simultaneously optimizes linear combinations of species that define the manifold, nonlinear mapping to outputs of interest such as reaction rates, and (optionally) subfilter closure for large eddy simulation. This software package provides an implementation of the CMLM approach in Python using the PyTorch machine learning library. A few example cases are included, showing how the tool can be applied to different types of data from 0D and 1D reacting simulations performed using Cantera. The neural networks can be saved in a format that is readable by the Pele suite of combustion solvers for use in reacting computational fluid dynamics simulations. This software repository contains several python scripts to perform various tasks associated with the Co-optimized Machine Learned Manifolds (CMLM) model, which is described in Perry, Henry de Frahan, and Yellapantula, CNF, 2022 (https://doi.org/10.1016/j.combustflame.2022.112286). This includes not only the code that defines the CMLM model, but also scripts to generate suitable training data, scripts to pre-process the data, scripts to train the CMLM model, and scripts to plot the output, as well as various other helper files. The scripts depend on several commonly used python libraries for data analysis and chemical reaction computations. The trained models that result from this tool are designed to work with the an interface being implemented in the Pele suite of reacting flow solvers (https://github.com/AMReX-Combustion).

Perry, Bruce↗
NASA NTRS1980

Near-surface flow of volcanic gases on Io

Significant near-surface flow of gas several hundred kilometers from Pele (Plume 1) on Io is indicated by a series of bright, elongate albedo markings. Particles produced at small, local vents are apparently carried as much as 70 km farther 'downwind' from Pele. The gas densities and velocities necessary to suspend 0.1 to 10 micron particles at such a distance imply mass flow rates of 10 to the 7th - 10 to the 9th g/sec. Such flow rates are consistent with other estimates of mass transport by the plume. The large flow rates so far from the source allow an estimate of the rate of resurfacing of Io by lava flows and pyroclastics that is independent of estimates based on meteorite flux or on the amount of solids carried within the plumes themselves.

Lee, S. W.↗
NASA NTRS1991

SO2-rich equatorial basins and epeirogeny of Io

Comparison of Io's large scale topography with an SO2 abundance map shows that SO2 is concentrated in equatorial topographic basins. In these basins, about 30 pct. of the surface is covered by SO2 at all elevations above the mean triaxial figure, and SO2 coverage increases with decreasing elevation to as much as 56 pct. at elevations below -1.5 km. The correlation is not good from long 240 to 360 degs where bright areas are covered by red, Pele type plume fallout, and in the polar regions where the topography is poorly known. The histogram of SO2 abundance binned by elevation appears bimodal, with a secondary concentration of SO2 at high elevations, but it is not certain that this is significant. Additional observations suggest that the basins have relatively little higher frequency topographic relief. The distribution of active plumes and hotspots show no obvious correlation with the topography. However, the Pele type plume all erupted from regions higher than the mean figure, and five of the eight Prometheus type plumes are more energetic and are associated with high temperature hotspots, whereas Prometheus type plumes are long lived and require large volatile reservoirs.

Mcewen, Alfred S.↗
NASA NTRS2003

Volcanic Origin of Alkali Halides on Io

The recent observation of NaCl (gas) on Io confirms our earlier prediction that NaCl is produced volcanically. Here we extend our calculations by modeling thermochemical equilibrium of O, S, Li, Na, K, Rb, Cs, F, Cl, Br, and I as a function of temperature and pressure in a Pele-like volcanic gas with O/S/Na/Cl/K = 1.518/1/0.05/0.04/0.005 and CI chondritic ratios of the other (as yet unobserved) alkalis and halogens. For reference, the nominal temperature and pressure for Pele is 1760 plus or minus 210 K and 0.01 bars based on Galileo data and modeling.

Schaefer, L.↗