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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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Cam-Clay plasticity. Part IX: On the anisotropy, heterogeneity, and viscoplasticity of shale

Here, we investigate three aspects of material behavior in this ninth installment of the Cam-Clay series, namely, anisotropy, heterogeneity, and viscoplasticity. The main focus of the paper is creep in shale and how this time-dependent deformation behavior may be quantified across the scales, from nanometers to millimeters. Recognizing the highly heterogeneous nature of shale, we adopt a simplified representation of this material as a mixture of softer matter representing organics and clay, and harder matter representing the inorganic rock matrix. Due to the presence of bedding planes in the rock matrix, anisotropy in both the elastic and inelastic responses is assumed; yet, the superimposed softer matter may be taken to be isotropic unless experimental evidence indicates otherwise. Viscoplasticity is considered for the first time in this series of work, in which both the Duvaut-Lions and Perzyna formulations are utilized. The two viscoplastic formulations are shown to predict very similar time-dependent deformation responses. The framework is used to interpret the results of multiscale triaxial laboratory creep tests in organic-rich Barnett shale. Time-dependent strain localization in the form of dilative shear bands is also shown to result from loading with varying strain rates, as well as from creep processes that accommodate the multiscale heterogeneity of shale.

42 ENGINEERING↗
DOE OSTI2016

Interaction of turbulent premixed flames with combustion products: Role of stoichiometry

Stabilization methods of turbulent flames often involve mixing of reactants with hot products of combustion. The stabilizing effect of combustion product enthalpy has been long recognized, but the role played by the chemical composition of the product gases is typically overlooked. We employ a counterflow system to pinpoint the effects of the combustion product stoichiometry on the structure of turbulent premixed flames under conditions of both stable burning and local extinction. To that end, a turbulent jet of lean-to-rich, CH 4 /O 2 /N 2 -premixed reactants at a turbulent Reynolds number of 1050 was opposed to a stream of hot products of combustion that were generated in a preburner. While the combustion product stream temperature was kept constant, its stoichiometry was varied independently from that of the reactant stream, leading to reactant-to-product stratification of relevance to practical combustion systems. The detailed structure of the turbulent flame front was analyzed in two series of experiments using laser-induced fluorescence (LIF): joint CH 2 O LIF and OH LIF measurements and joint CO LIF and OH LIF measurements. Results revealed that a decrease in local CH 2 O+OH and CO+OH reaction rates coincide with the depletion of OH radicals in the vicinity of the combustion product stream. These critical combustion reaction rates were more readily quenched in the presence of products of combustion from a stoichiometric flame, whereas they were favored by lean combustion products. As a result, stoichiometric combustion products contributed to a greater occurrence of local extinction. Furthermore, they limited the capacity of premixed reactants to ignite and of the turbulent premixed flames to stabilize. In contrast, lean and rich combustion products facilitated flame ignition and stability and reduced the rate of local extinction. The influence of the combustion product stream on the turbulent flame front was limited to a zone of approximately two millimeters from the gas mixing layer interface (GMLI) of the product stream. As a result, flame fronts that were separated from the GMLI by larger distances were unaffected by the product stream stoichiometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Lube oil-dependent ash chemistry on soot oxidation reactivity in a gasoline direct-injection engine

Gasoline particulate filters (GPF) are considered an enabling technology to meet stringent particulate matter (PM) regulations for gasoline direct-injection (GDI) engines, which are known to produce significant PM emissions. While ash loading in filters has been recognized to be detrimental in filter performance by increasing back pressure, increased ash fractions in soot were observed to enhance soot oxidation. In this study, GDI soot samples derived from different gasoline/lube oil blends were evaluated to identify potential promoting factors when formulated lube oils were dosed into gasoline fuel. Ca-derived ash enhanced soot oxidation remarkably, while P- and ZDDP-derived ash deteriorated soot oxidation. It is apparent that the promoting effect of lube oil-derived ash is due mainly to the Ca component that is the most abundant among additive components in lube oil. Bulk and surface analyses of these ash compounds indicate that Ca-derived ash would be complex compounds, while the contribution of CaSO 4 , which is one of the most abundant ash compounds from diesel engines, is almost negligible. For the validation of the ash promoting impact in filters, the regeneration experiments were compared for a TWC-coated GPF in a GDI engine before and after ash loading was performed. The pressure drop of the ash-loaded GPF decreased noticeably in the initial regeneration stage and it increased gradually, whereas that of no ash-loaded GPF increased gradually without any reduction. So, it is concluded that the ash layer in the GPF assisted soot oxidation in the early regeneration stage when it was in close contact with soot.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

Autoignition of trans -decalin, a diesel surrogate compound: Rapid compression machine experiments and chemical kinetic modeling

Decahydronaphthalene (decalin), with both cis and trans isomers, is a bicyclic alkane that is found in aviation fuels, diesel fuels, and alternative fuels from tar sands and oil shales. Between the two decalin isomers, trans-decalin has a lower cetane number, is energetically more stable, and has a lower boiling point. Moreover, trans-decalin has often been chosen as a surrogate component to represent two-ring naphthenes in transportation fuels. Recognizing the importance of understanding the chemical kinetics of trans-decalin in the development of surrogate models, an experimental and modeling study has been conducted. Experimentally, the autoignition characteristics of trans-decalin were investigated using a rapid compression machine (RCM) by using trans-decalin/O2/N2 mixtures at compressed pressures of PC=10–25 bar, low-to-intermediate compressed temperatures of TC=620–895 K, and varying equivalence ratios of Φ=0.5, 1.0, and 2.0. These new experimental data demonstrate the effects of pressure, fuel loading, and oxygen concentration on autoignition of trans-decalin. The current RCM data of trans-decalin at lower temperatures were also found to complement well with the literature shock tube data of decalin (mixture of cis+trans) at higher temperatures. Furthermore, a chemical kinetic model for the oxidation of trans-decalin has been developed with new reaction rates and pathways, including, for the first time, a fully-detailed representation of low-temperature chemical kinetics for transdecalin. This model shows good agreement with the overall ignition delay results of the current RCM experiments and the literature shock tube studies. Chemical kinetic analyses of the developed model were further conducted to help identify the fuel decomposition pathways and the reactions controlling the autoignition at varying conditions.

10 SYNTHETIC FUELS↗
DOE OSTI2018

A detailed modeling study of radiative heat transfer in a heavy-duty diesel engine

In recent years, the importance of radiative heat transfer in combustion has been increasingly recognized. Detailed models have become available that accurately represent the complex spectral radiative properties of reacting gas mixtures and soot particles, and new methods have been developed to solve the radiative transfer equation (RTE). At the same time, the trends toward higher operating pressures and higher levels of exhaust-gas recirculation in compression-ignition engines, together with the demand for higher quantitative accuracy from in-cylinder CFD models, has led to renewed interest in radiative transfer in engines. In this report an in-depth investigation of radiative heat transfer is performed for a heavy-duty diesel truck engine over a range of operating conditions. Results from 10 different combinations of turbulent combustion models, spectral radiation property models, and RTE solvers are compared to provide insight into the global influences of radiation on energy redistribution in the combustion chamber, heat losses, and engine-out pollutant emissions (NO and soot). Also, the relative importance of the individual contributions of molecular gas versus soot radiation, the spectral model, the RTE solver, and unresolved turbulent fluctuations in composition and temperature (turbulence–radiation interactions – TRI) are investigated. Local instantaneous temperatures change by as much as 100 K with consideration of radiation, but the global influences of radiation on heat losses and engine-out emissions are relatively small (in the 5–10% range). Molecular gas radiation dominates over soot radiation, consideration of spectral properties is essential for accurate predictions of reabsorption, a simple RTE solver (a first-order spherical harmonics – P1 – method) is sufficient for the conditions investigated, and TRI effects are small (less than 10%). While the global influences of radiation are relatively small, it is nevertheless desirable to explicitly account for radiation in in-cylinder CFD. To that end, a simplified CFD radiation model has been proposed, based on the findings reported here.

42 ENGINEERING↗
DOE OSTI2020

Fuel molecular structure effect on autoignition of highly branched iso-alkanes at low-to-intermediate temperatures: Iso-octane versus iso-dodecane

Highly branched iso-alkanes are an important class of hydrocarbons found in conventional petroleum-derived and alternative renewable fuels used for combustion applications. Recognizing that chemical kinetics for most of these iso-alkanes, especially at low-to-intermediate temperatures, has not been well studied, an experimental and modeling investigation of two selected iso-alkanes, iso-octane (2,2,4-trimethylpentane, iC8) and iso-dodecane (2,2,4,6,6-pentamethylheptane, iC12), is conducted to understand the fuel molecular structure effect on their autoignition characteristics. Using a rapid compression machine (RCM), the ignition responses of iC8 and iC12 at varying pressures, temperatures, and equivalence ratios are characterized and compared. The newly-acquired experimental ignition delay times have been compared with the literature RCM and shock tube data, demonstrating the complementary nature of the current dataset. Further comparison of the experimental pressure traces and ignition delay times illustrates the reactivity crossover between iC8 and iC12. Namely, there exists a temperature window in the negative temperature coefficient regime within which iC12 is less reactive than iC8, but iC12 becomes more reactive outside this temperature window. Furthermore, a chemical kinetic model of iso-alkanes including both iC8 and iC12 is developed. Simulated results using this model are then compared to the experimental data obtained in this study and available in the literature, showing its ability to predict the experimental trends. Chemical kinetic analyses have also been conducted to identify the important reaction pathways controlling autoignition at varying conditions, and to elucidate the underlying mechanism leading to different reactivity trends between iC8 and iC12.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Effect of nitric oxide and exhaust gases on gasoline surrogate autoignition: iso-octane experiments and modeling

Exhaust gas recirculation (EGR) is widely used in advanced internal combustion engines to reduce engine emissions as well as control combustion phasing. Among various species present in EGR gases, CO 2 and H 2 O are two major components that can thermally and chemically affect fuel autoignition. It is of fundamental interest to isolate the thermal and chemical effects of CO 2 and H 2 O on fuel autoignition, especially as such an effort has not been reported in the literature. Moreover, nitric oxide (NO) is known to exhibit strong chemical effects on fuel autoignition, which in turn affects engine combustion phasing. The effects of ultra-low NO addition (< 100 ppm) on fuel autoignition at low temperatures are also not well understood. Recognizing these problems, autoignition experiments of iso-octane (a major gasoline surrogate component) in air are performed in this study using a rapid compression machine at varying compressed pressures, equivalence ratios, dilution levels with an EGR gas analogue (consisting of CO 2 , H 2 O, O 2 , and N 2 ) and N 2 only, and varying amounts of NO addition. Furthermore, the thermal and chemical effects of the EGR gas analogue are isolated and evaluated by comparing the ignition delay time datasets of EGR and N2-only diluted cases.

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

A detailed experimental and modeling comparison of molecular radiative heat loss in a spark-ignition engine

Radiative heat transfer has been chiefly considered negligible in internal combustion engines, except for Diesel engines where soot radiation was recognized as a significant radiative transfer source. Only more recently, detailed simulations have shown that molecular radiation can be substantial as well. In extension to this, molecular radiative heat transfer can reach detectable levels of about 5–10% of the total heat transfer in spark-ignited engines. The broadband radiative nature of the significant emitting molecules, carbon dioxide and water, makes it necessary to address whether radiative trapping plays a substantial role in either total heat loss or energy redistribution within the cylinder. An experimental setup that allows measurements of the infrared emissions at a 2-crank-angle-degree resolution was developed to determine the importance of radiative trapping by carbon dioxide and water. Measurements were conducted in the well-characterized and documented TCC-III engine at the University of Michigan. The engine operated on a stoichiometric propane/air mixture at a speed of 1,300 RPM. Large Eddy Simulations with added line-by-line photon Monte-Carlo simulations of the molecular radiation were an integral part of this study to plan and devise the measurements. Post-processing of the simulation data included an accurate representation of the experimental volume from where infrared signals are collected. Additionally, the experimental data were used for validation of the photon Monte-Carlo simulations. Joint analysis of experimental and simulated spectra allowed quantifying the significance of radiative trapping. Results show the significant role of radiative trapping when predicting radiative heat transfer in the TCC-III engine.

42 ENGINEERING↗
DOE OSTI2020

Real-time damage characterization for GFRCs using high-speed synchrotron X-ray phase contrast imaging

Here, we report the application of high-speed synchrotron X-ray phase contrast imaging (PCI) in real-time damage characterization for glass fiber reinforced composites (GFRCs) subjected to dynamic loading. Dynamic single-edge notched bending (DSENB) experiments on pre-notched S-2 GFRCs were performed on a modified Kolsky compression bar. During loading, the synchrotron X-ray beam penetrated through the composite specimen from the side to detect damage evolution inside the material. Entire dynamic events were recorded by a high-speed camera as image sequences.0° and 90° unidirectional and cross-ply composites were investigated. An optical imaging technique was also employed to capture similar dynamic events in comparison with the radiographic imaging. It is demonstrated that high-speed X-ray PCI had sufficient phase contrast to characterize a crack initiation at a 20-μm spatial resolution within 920 ns and track the crack geometry during propagation, thereby providing reliable data to quantify the dynamic damage resistance of GFRCs. Furthermore, being capable of recognizing microscopic damage-related features at a sub-10-μm resolution, high-speed X-ray PCI provided fundamental material failure mechanisms to reveal the essential of macroscale structural failure of composites. It can also track the damage evolution inside and between individual plies of laminated composites. However, current high-speed X-ray PCI technique only supports in-situ observation and the high timing and spatial resolutions are limited within a field of view of ~2.5 mm in square, preventing its application in the three-dimensional and larger-area damage detection for GFRC structures.

42 ENGINEERING↗
DOE OSTI2022

RADAMS: Resilient and adaptive alert and attention management strategy against Informational Denial-of-Service (IDoS) attacks

Attacks exploiting human attentional vulnerability have posed severe threats to cybersecurity. In this work, we identify and formally define a new type of proactive attentional attacks called Informational Denial-of-Service (IDoS) attacks that generate a large volume of feint attacks to overload human operators and hide real attacks among feints. Here, we incorporate human factors (e.g., levels of expertise, stress, and efficiency) and empirical psychological results (e.g., the Yerkes-Dodson law and the sunk cost fallacy) to model the operators’ attention dynamics and their decision-making processes along with the real-time alert monitoring and inspection. To assist human operators in dismissing the feints and escalating the real attacks timely and accurately, we develop a Resilient and Adaptive Data-driven alert and Attention Management Strategy (RADAMS) that de-emphasizes alerts selectively based on the abstracted category labels of the alerts. RADAMS uses reinforcement learning to achieve a customized and transferable design for various human operators and evolving IDoS attacks. The integrated modeling and theoretical analysis lead to the Product Principle of Attention (PPoA), fundamental limits, and the tradeoff among crucial human and economic factors. Experimental results corroborate that the proposed strategy outperforms the default strategy and can reduce the IDoS risk by as much as 20%. Besides, the strategy is resilient to large variations of costs, attack frequencies, and human attention capacities. We have recognized interesting phenomena such as attentional risk equivalency, attacker’s dilemma, and the half-truth optimal attack strategy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

History, present status, and future directions of vanadium alloys for fusion reactors

Since the need for low-activation fusion reactor materials was recognized in the mid-1980s, vanadium alloys have been researched and developed as promising candidates for blanket structural materials. Vanadium alloys are non-ferromagnetic and ductile materials and thus have advantages different from other candidates. However, since vanadium alloys are still at a premature industrial stage, research and development have been carried out not only on issues specific to fusion reactors but also on those related to industrial materials. Blankets using vanadium alloys as structural materials and liquid Li as a tritium breeder and coolant (self-cooled V/Li blankets) have unique characteristics, and research and development of issues specific to V/Li blankets have been conducted in conjunction with the development of vanadium alloys. In this paper, the progress of this research and development is reviewed, and the remaining issues are pointed out. As a result, the future direction of vanadium alloy research and development is discussed, considering recent changes in the environment surrounding fusion energy.

Liquid Li blanket↗
DOE OSTI2015

A multi-dimensional, energy- and charge-conserving, nonlinearly implicit, electromagnetic Vlasov–Darwin particle-in-cell algorithm

For decades, the Vlasov–Darwin model has been recognized to be attractive for particle-in-cell (PIC) kinetic plasma simulations in non-radiative electromagnetic regimes, to avoid radiative noise issues and gain computational efficiency. However, the Darwin model results in an elliptic set of field equations that renders conventional explicit time integration unconditionally unstable. We explore a fully implicit PIC algorithm for the Vlasov–Darwin model in multiple dimensions, which overcomes many difficulties of traditional semi-implicit Darwin PIC algorithms. The finite-difference scheme for Darwin field equations and particle equations of motion is space–time-centered, employing particle sub-cycling and orbit-averaging. This algorithm conserves total energy, local charge, canonical-momentum in the ignorable direction, and preserves the Coulomb gauge exactly. An asymptotically well-posed fluid preconditioner allows efficient use of large cell sizes, which are determined by accuracy considerations, not stability, and can be orders of magnitude larger than required in a standard explicit electromagnetic PIC simulation. Finally, we demonstrate the accuracy and efficiency properties of the algorithm with various numerical experiments in 2D–3V.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

XtalOpt version r9: An open-source evolutionary algorithm for crystal structure prediction

This is a new version of XtalOpt, an evolutionary algorithm for crystal structure prediction available for download from the CPC library or the XtalOpt website, http://xtalopt.github.io. XtalOpt is published under the Gnu Public License (GPL), which is an open source license that is recognized by the Open Source Initiative. We have detailed the new version incorporates many bug-fixes and new features here and predict the crystal structure of a system from its stoichiometry alone, using evolutionary algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Methodology for physics-informed generation of synthetic neutron time-of-flight measurement data

Accurate neutron cross section data are a vital input to the simulation of nuclear systems for a wide range of applications from energy production to national security. The evaluation of experimental data is a key step in producing accurate cross sections. There is a widely recognized lack of reproducibility in the evaluation process due to its artisanal nature and therefore there is a call for improvement within the nuclear data community. This can be realized by automating/standardizing viable parts of the process, namely, parameter estimation by fitting theoretical models to experimental data. This automation effort could greatly benefit from a synthetic data resource. This work leverages problem-specific physics, Monte Carlo sampling, and a general methodology for data synthesis to generate unlimited, labelled experimental cross-section data that is statistically indistinguishable to the observed data. Heuristic and, where applicable, rigorous statistical comparisons to observed data support this claim. The demonstration is based on/limited to transmission measurements at Rensselaer Polytechnic Institute (RPI) and energy-differential cross sections in the resolved resonance region (RRR). An open-source software is published alongside this article that executes the complete methodology to produce high-utility synthetic datasets. The goal of this work is to provide an approach and corresponding tool that will allow the evaluation community to begin exploring more data-driven, ML-based solutions to long-standing challenges in the field.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

A new self-adaptive reconstruction method to identify defects through Wigner–Seitz approach

A new self-adaptive reconstruction method based on local atomic structure at any given molecular dynamics (MD) step has been developed in this article. The method can be used in Wigner–Seitz defect analysis approach to correctly and efficiently explore the information of both point defects and complex defect clusters (e.g. dislocation loops and voids) formed after a displacement cascade where the cascade interacts with grain boundaries and/or dislocations. The algorithm and validation are provided in detail. Results for identification of radiation defects during and after cascades interacting with a dislocation network show that the new method can well recognize all simple and complex defects and defect clusters. Thus, this new method provides a totally new way to explore the density and size of radiation defects at atomic scale after complex MD evolution processes, providing correct information to understand and predict radiation damage in materials through atomic simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Fast solvers for tokamak fluid models with PETSc

Multigrid (MG) is widely recognized as a highly effective solver for the model problem, the Laplacian, but textbook MG fails on most problems of interest. MG methods have been applied to complex, real-world applications with careful consideration of the physical model and discretization. In this work we develop the first step in applying MG methods to science and engineering relevant magnetohydrodynamics (MHD) tokamak models in the M3D-C1 (https://m3dc1.pppl.gov) fusion energy science code. The semi-implicit time integrator in M3D-C1 is composed of many linear solves. The implicit advance of the momentum equation is the most challenging and is the focus of this work. The current production solver in M3D-C1 is a block Jacobi (BJ) preconditioner within a Krylov solver, where blocks group degrees of freedom on planes of constant toroidal coordinate. BJ convergence degrades as the number of planes increases due to the spectral properties of the matrix preconditioned with BJ. The partially magnetic field-aligned, regular toroidal grid structure in M3D-C1 is amenable to semi-coarsening geometric MG in the toroidal direction. This paper develops such a solver and demonstrates competitive performance on a runaway electron model of a SPARC (https://cfs.energy/technology/sparc) disruption, and superior robustness on a stellarator model on which the BJ solver fails to converge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Potassium iodide cluster based superhalogens and superalkalis: Theoretical calculations and experimental confirmation

We studied a series of potassium-iodide clusters with formulas of (KI)nI- and (KI)nK+ (n = 1-3) by quantum chemical calculations. The calculated vertical detachment energies (VDEs) of (KI)nI- clusters are all higher than those of halogen anions, and thus can be classified as superhalogen anions; while the calculated vertical electron affinities (VEAs) of (KI)nK+ clusters are all lower than those of alkali metal cations, and thus they can be recognized as superalkali cations. Our calculated VEA for (KI)K+, i.e., K2I+, agrees well with the previously measured value by thermal ionization mass spectrometry. We confirmed the theoretical predictions by measuring the negative ion photoelectron (NIPE) spectra of (KI)nI- anions, from which the measured VDEs are found to be in good agreement with the theoretically calculated values. In addition, we also explored the possibility of supersalts formed by these superhalogen anions and superalkali cations, for example, K3I3 can be regarded as a supersalt formed by K2I+ and KI2– subunits.

potassium-iodide clusters, superhalogen, superalka↗