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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

CFD modeling of non-catalytic, partial-oxidation engine reformer for flare mitigation

Flaring associated natural gas is commonly employed in the oil and gas industry to reduce methane (CH 4 ) emissions but generates carbon dioxide (CO 2 ) and harmful pollutants, significantly contributing to air pollution and posing risks to public health. To mitigate this impact, M2X Energy Inc. has developed a small-scale, modular gas-to-methanol system. This system features an engine reformer that performs fuel-rich partial oxidation of wellhead gas to produce syngas—a mixture of carbon monoxide (CO) and hydrogen (H 2 )—followed by a downstream reactor for methanol synthesis. This study focused on computational fluid dynamics (CFD) modeling of the engine reformer to simulate partial oxidation chemistry, predict the rich-burn operating limit, and assess syngas quality, ultimately aiding in design and operational optimization. The CFD model, developed within a Reynolds-Averaged Navier-Stokes (RANS) turbulence framework, incorporated sub-models for turbulent combustion, a chemical mechanism with polycyclic aromatic hydrocarbon (PAH) pathways, and soot emissions to accurately capture the fuel-rich, turbulent jet ignition and combustion processes. Model validation against experimental data showed good agreement across pre- and main-chamber pressures, apparent heat release rates, and exhaust gas concentrations of key species (H 2 , CO, CO 2 , CH 4 ) for varying intake equivalence ratios. Here, the model identified a rich-burn operating limit near a fuel-air equivalence ratio of 2.35, consistent with experimental observations. Furthermore, syngas quality analysis revealed that extending the rich-burn limit through engine reformer optimization could enhance syngas production, contributing to higher methanol synthesis efficiency.

Computational Fluid Dynamics↗
DOE OSTI2022

Neutron irradiation of tungsten in hydrogen environment at HFIR

Neutron irradiation of tungsten with and without the presence of hydrogen is needed to understand the influence of hydrogen on microstructure development under fusion reactor conditions. However, there is a risk of ignition if air ingress occurs during seal welding of irradiation capsules in a pressurized hydrogen environment. Therefore, an irradiation capsule was designed that contains several disks of vanadium hydrides at a 30% hydrogen-to-metal atomic ratio. During irradiation, the hydrogen is released from the hydrides as the capsule temperature increases, so the irradiation capsule environment is mostly hydrogen when the capsule reaches its 400 °C design temperature. In this study, we describe the design and operating characteristics of this first-of-a-kind irradiation capsule.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Progress toward NIF opacity measurements

The opacities of iron and other mid-Z elements help to regulate the transport of energy in the sun. Recent experiments on the Sandia National Laboratories Z machine have shown large discrepancies between the measured and calculated opacities of iron at certain solar conditions. To replicate these opacity measurements a platform is being developed on the National Ignition Facility to measure the opacities of iron and other elements at the same conditions as in the Z experiments. The NIF platform consists of a hohlraum to heat the opacity sample to the desired conditions, a separate backlighter to radiograph the sample, and a spectrometer to give the spectrally resolved opacity. Not only must the opacity be measured but the temperature and density of the sample must also be accurately determined. This platform has now produced its first iron transmission measurements. Overall, these measurements will be presented along with plans for future measurements and details on how the measurements will be improved.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Pulsed power indirect drive approach to inertial confinement fusion

Herein we propose an approach to Inertial Confinement Fusion (ICF) that could potentially lead to high levels of thermonuclear burn in the laboratory. The proposal is based upon the concept of pulsed power X ray driven hohlraums together with indirectly-driven ICF capsule designs that are scaled up in size from those typically used in laser indirect-drive ICF experiments at the National Ignition Facility (NIF). We propose that near-term NIF experiments can be used to explore some important aspects of the X ray driven hohlraum ICF concept.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Advances in mapping of x-ray emission from NIF hohlraums

A newly available ns-gated laser-entrance-hole (GLEH) imager in the National Ignition Facility provides a routine, non-perturbative measurement of hohlraum x-ray emission from inner and outer laser beam deposition regions. The GLEH records the x-ray flux integrated over complex interactions of various part of hohlraum plasma that evolves on a sub-nanosecond time scale. In using these images to unravel hohlraum physics, the first step is to pinpoint the origin inside the hohlraum of the observed x-ray image features. By mapping the hohlraum emission to the GLEH images using high-resolution simulations, one can interpret the GLEH images and gain insight into the hohlraum dynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Role of opacity at the 9 keV back lighter energy used in measuring the equation of state of boron at pressures up to a Gbar

Many experiments have been conducted at the National Ignition Facility to measure the equation of state Hugoniot of plastic, boron, and diamond at extreme pressures up to a Gbar. The “Gbar” design employs a strong spherically converging shock launched through a solid ball of material using a hohlraum radiation drive. The shock front conditions are characterized using X-ray radiography, typically at energies near 9 keV. Here we examine how the opacity of boron at 9 keV changes at high pressures and temperatures. Understanding this is vital to unfolding the density in the shock front as pressures exceed 100 Mbar. We compare opacity calculations from a number of methods including the legacy XSN opacity tables, super transition array (STA), average atom (AVAT), and detailed configuration accounting (DCA) methods. We examine how the changing opacity is correlated with the K-shell occupation calculated using the opacity methods as well as other electronic structure methods such as MECCA, Purgatorio, and an all-electron Kohn-Sham density functional theory calculation that uses optimized all-electron norm-conserving Vanderbilt pseudopotentials (ONCV). We also examine the relative contribution of free-free opacity to the overall opacity, which is dominated by bound-free absorption.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Comparison of ablators for the polar direct drive exploding pusher platform

In this work, we examine the performance of pure boron, boron carbide, high density carbon, and boron nitride ablators in the polar direct drive exploding pusher (PDXP) platform. The platform uses the polar direct drive configuration at the National Ignition Facility to drive high ion temperatures in a room temperature capsule and has potential applications for plasma physics studies and as a neutron source. The higher tensile strength of these materials compared to plastic enables a thinner ablator to support higher gas pressures, which could help optimize its performance for plasma physics experiments, while ablators containing boron enable the possibility of collecting additional data to constrain models of the platform. Applying recently developed and experimentally validated equation of state models for the boron materials, we examine the performance of these materials as ablators in 2D simulations, with particular focus on changes to the ablator and gas areal density, as well as the predicted symmetry of the inherently 2D implosion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Machine learning assisted bayesian inference of mix and hot-spot conditions in NIF implosions

Experiments on the National Ignition Facility (NIF) have provided clear evidence of ablator material mixing into the Hot-Spot, leading to degraded performance. However, inferring the amount of mix and Hot-Spot conditions from typical experimental observations (e.g. x-ray spectra and images) is highly challenging. Here, we have developed an analysis method that utilizes machine learning assisted Bayesian inference to find the probability distributions of the Hot-Spot and mix conditions. This approach uses a neural network, trained on an idealized 2-dimensional representation of the Hot-Spot and mix distribution, and Bayesian inference to find the statistical distributions of Hot-Spot conditions that provide a match with observations. We have tested this method with synthetic data from simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Pseudoatom molecular dynamics plasma microfields

Spectral lines are powerful diagnostic tools for both laboratory and astrophysical plasmas, as their shape is sensitive to the plasma environment. The low-frequency component of the electric microfield is an important input for semi-analytic line broadening codes. Here, in this paper, we detail a new method of calculating plasma microfields using configuration-resolved pseudoatom molecular dynamics. This approach accounts for both quantum atomic structure and N-body effects, similar to density functional theory molecular dynamics, but with less computational cost. We present pseudoatom microfields at plasma conditions relevant for recent high energy density laboratory astrophysics experiments conducted at the Sandia Z-Machine, National Ignition Facility, and Linac Coherent Light Source. Compared to established microfield codes we find moderate deviations at solid density conditions and strong agreement at lower plasma densities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Influences of shock imprinting on mix in a 3D-printed porous media

Mixing of materials in porous media can cause a significant impact on fusion yield as previously demonstrated by the National Ignition Facility (NIF) MARBLE Campaign. Initially, the reactants are separated, with deuterium in the lattice struts and a tritium gas fill in the voids. Lattice parameters such as the strut thickness and relative pitch, provide a control for the mix parameters in the experiment. Los Alamos National Laboratory’s (LANL) BOSQUE project looks to better understand how the mix of the reactants and shell materials impact the fusion burn and resultant yield on various laser platforms. xRAGE’s Eulerian hydrodynamics and adaptive mesh refinement (AMR) provide the unique ability to study the impacts of multiscale features of complex lattice structures. This modeling provides the ability to measure shock front variations as the wave progress’ through a given media. Initial conditions of the lattice are essential to accurately model mix and burn measured by experiment. By varying the initial orientation and densities of these lattice regions the early time dynamics of how the shock is launched into the system is changed and advocates for the study of resulting effects. In this work, we will study the sensitivities of shock effects in varying 3D printed geometric systems and how these shocks alter the structure and mix in the lattice. We will discuss both preliminary experimental results and simulations to help plan and constrain future experiments where we will study the impact of different lattice geometries and lattice bulk densities. This work concludes with the relative impacts of lattice geometries on shock speeds at different bulk densities and the resultant mix widths due to those shock interactions. We see agreement with theory at the higher end of our bulk density study, however, as we approach lower bulk density systems the dynamics of these interactions begin to change.

2 Photon Polymerization↗
DOE OSTI2020

Hydrogen wide area monitoring of LH2 releases

The characterization of liquid hydrogen (LH2) releases has been identified as an international research priority to expand the safe use of hydrogen as an energy carrier. The elucidation of LH2 release behavior will require the development of dispersion and other models, guided and validated by empirical field measurements such as those afforded by Hydrogen Wide Area Monitoring (HyWAM). HyWAM can be defined as the quantitative spatial and temporal three-dimensional monitoring of planned or unintentional hydrogen releases. With support provided through the FCH JU Prenormative Research for the Safe Use of Liquid Hydrogen (PRESLHY) program, HSE performed a series of LH2 releases to characterize the dispersion and pooling behavior of cold hydrogen releases. The NREL Sensor Laboratory developed a HyWAM system based upon a distributed array of point sensors that is amenable for profiling cold hydrogen plumes. The NREL Sensor Laboratory and HSE formally committed to collaborate on profiling the LH2 releases. This collaboration included the integration of the NREL HyWAM into the HSE LH2 release hardware. This was achieved through a deployment plan jointly developed by the NREL and HSE personnel. Under this plan, the NREL Sensor Laboratory provided multiple HyWAM modules that accommodated 32 sampling points for near-field hydrogen profiling during the HSE PRESLHY LH2 releases. The NREL HyWAM would be utilized throughout the LH2 release study performed under PRESLHY by HSE, including Work Package 3 (WP3—Release and Mixing--Rainout) and subsequent work packages (WP4—Ignition and WP5—Combustion). Under the auspices of the PRESLHY WP6 (Implementation), data and findings from the HSE LH2 Releases are to be made available to stakeholders in the hydrogen community. Comprehensive data analysis and dissemination is ongoing, but the integration of the NREL HyWAM into the HSE LH2 Release Apparatus and its performance as well as some key outcomes of the LH2 releases in WP3 are presented.

08 HYDROGEN↗
DOE OSTI2024

CFD unified approach under Eulerian–Lagrangian framework for methanol and gasoline direct injection sprays in evaporative and flash boiling conditions

Innovative synthetic fuels for advanced propulsion systems, such as methanol and ammonia, and synthetic blended fuels (E00, E10, and E30), known for their high volatility, are often injected directly into combustion chambers. It follows that Eulerian–Lagrangian spray models need to accurately capture the spray collapse as a consequence of flash boiling onset and be capable of proficiently handling the preferential evaporation of multi-component fuels in evaporative scenarios. So, we performed the assessment of an Eulerian–Lagrangian CFD code for simulating methanol and E00 gasoline blend sprays in both early and late injection conditions involving flash boiling conditions and preferential evaporation. The adoption of an effervescent breakup model and of a non-equilibrium phase transition model for the discrete phase allows the adoption of a setup that is almost completely free from specific constant tuning, especially for what concerns the breakup model. We validated the simulations using experimental PLV maps of methanol and E00 sprays issued from the ECN Spray M injector. The results highlight a significantly different morphology of the methanol spray compared to the E00 one under late injection conditions. Under stratified combustion, low-volatile fuels are likely to be ignited first, and the flame propagates toward the high-volatile fuels. In conclusion, the spray collapse was also correctly reproduced, inducing the presence of a low-pressure zone and modifying the spray morphology.

E00↗
DOE OSTI2024

On the importance of species immiscibility in mixing-layer dynamics at supercritical pressures

The mixing dynamics of injected propellants is a key factor in determining the ignition performance and combustion-instability response of rocket engines, internal combustion engines, and gas turbines. A key source of uncertainty in the prediction of phase-exchange dynamics is the immiscibility of the injected propellants at supercritical pressure conditions, which induces liquid/vapor phase separation and surface-tension dynamics. While experimental observations indicate the presence of liquid/vapor interfacial structures, this interfacial dynamics is typically neglected in numerical analyses. To address this issue, the objective of the present study is to systematically evaluate the importance of species immiscibility on the phase-exchange dynamics of cryogenic LOX/GH2 mixing layers at typical rocket engine injection conditions. This is accomplished by comparing simulations of (i) a recently developed interface-capturing Regularized-Interface Method (RIM) formulation, and (ii) the commonly employed Diffuse-Interface Method (DIM) formulation. Analysis shows that the interfacial dynamics significantly impact the atomization and mixing of the propellants in the near-injector region, which is not captured by the DIM formulation. The findings of this study extend to other immiscible injection systems, such as LOX/kerosene and hydrocarbon-fuel/air, thereby highlighting the importance of resolving species immiscibility in simulating high-pressure combustion engines.

diffused-interface method↗
DOE OSTI2025

Surface intermediates identified using IR spectroscopy during the catalytic oxidation of C 2 H 6 on IrO 2 (1 1 0) at near-ambient pressures

Characterizing surface intermediates during catalysis is essential for developing mechanistic models of catalytic reactions and for identifying rate-controlling steps. Here, in this work, we used polarization-dependent reflection absorption infrared spectroscopy (PD-RAIRS) to investigate surface intermediates that form on IrO 2 (1 1 0) during the catalytic oxidation of C 2 H 6 at pressures near 0.5 Torr. Our results show that adsorbed CO and HCO 2 are the only intermediates detectable with PD-RAIRS across a wide range of temperatures and reactant compositions during complete C 2 H 6 oxidation, giving rise to dominant peaks at about 2093 and 1310 cm −1 , respectively. These assignments were corroborated by RAIRS measurements following CO and HCOOH adsorption in ultrahigh vacuum, RAIRS with C 2 H 6 – 18 O 2 mixtures during catalysis and vibrational frequencies and IR intensities computed using density functional theory. We find that increasing the C 2 H 6 mole fraction in the reaction mixture raises the CO surface coverage relative to HCO 2 , correlating with increasing catalytic oxidation rates. The formation of CO and HCO 2 surface species at temperatures well below catalytic ignition indicates that the overall rate of C 2 H 6 oxidation on IrO 2 (1 1 0) is governed by steps late in the reaction sequence, such as H 2 O formation, CO oxidation and HCO 2 dehydrogenation. These findings provide key insight into the mechanism of alkane oxidation on IrO 2 (1 1 0) and valuable input for first-principles microkinetic modeling.

Pope, Connor [Univ. of Florida, Gainesville, FL (U↗
DOE OSTI2020

A scalable approach of using biomass derived glycerol to synthesize cathode materials for lithium-ion batteries

Glycerol, a main byproduct of biodiesel, was used as the fuel agent in a scalable flame-assisted spray pyrolysis approach to synthesize micron-size cathode materials. Single droplet combustion, particle morphology, and electrochemical performance were examined considering the effects of salt concentration, water addition, and post-annealing time on synthesizing Li(Ni 1/3 Co 1/3 Mn 1/3 )O 2 (NCM111) cathode materials. Single droplet tests showed that a sufficient amount of water in the glycerol-based precursor could delay droplet inflation and ignition. Moreover, using a two-fluid atomization nozzle, spray tests demonstrated that adding water would result in less wrinkled and more uniform particles. Nevertheless, increasing water proportion in the precursor could reduce the reaction heat, resulting in that samples prepared with water addition needed longer post-annealing time to improve their electrochemical performance. Using the precursor without water, the best performed NCM111 cathode material was synthesized with only 2 h of post-annealing. It has a discharge capacity of 163.3 mAh/g at 0.1C and 85.5% capacity retention at 1C after 100 cycles. Furthermore, the current work confirmed the capability of using glycerol as a sustainable fuel agent to synthesize NCM111 cathode materials, and also provided basic conditions for the development of large-scale production in the future.

25 ENERGY STORAGE↗
DOE OSTI2021

Identifying and tracking bubbles and drops in simulations: A toolbox for obtaining sizes, lineages, and breakup and coalescence statistics

Knowledge of bubble and drop size distributions in two-phase flows is important for characterizing a wide range of phenomena, including combustor ignition, sonar communication, and cloud formation. The physical mechanisms driving the background flow also drive the time evolution of these distributions. Accurate and robust identification and tracking algorithms for the dispersed phase are necessary to reliably measure this evolution and thereby quantify the underlying mechanisms in interface-resolving flow simulations. The identification of individual bubbles and drops traditionally relies on an algorithm used to identify connected regions. This traditional algorithm can be sensitive to the presence of spurious structures. A cost-effective refinement is proposed to maximize volume accuracy while minimizing the identification of spurious bubbles and drops. An accurate identification scheme is crucial for distinguishing bubble and drop pairs with large size ratios. The identified bubbles and drops need to be tracked in time to obtain breakup and coalescence statistics that characterize the evolution of the size distribution, including breakup and coalescence frequencies, and the probability distributions of parent and child bubble and drop sizes. An algorithm based on mass conservation is proposed to construct bubble and drop lineages using simulation snapshots that are not necessarily from consecutive time steps. These lineages are then used to detect breakup and coalescence events, and obtain the desired statistics. Accurate identification of large-size-ratio bubble and drop pairs enables accurate detection of breakup and coalescence events over a large size range. Accurate detection of successive breakup and coalescence events requires that the snapshot interval be an order of magnitude smaller than the characteristic breakup and coalescence times to capture these successive events while minimizing the identification of repeated confounding events. Together, these algorithms serve as a toolbox for detailed analysis of two-phase simulations, and enable insights into the mechanisms behind bubble and drop formation and evolution in flows of practical importance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Challenges in Kinetic modeling of ammonia pyrolysis

Ammonia pyrolysis reactions have implications for its ignition and oxidation in engines and gas turbines. In the present work, the chemistry of ammonia pyrolysis is investigated by kinetic modeling and theory. Rate constants for key reactions are carefully evaluated based on available experimental and theoretical results. The high pressure limit k1,∞ for NH 2 + H (+M) ⇄ NH 3 (+M) (R1) is calculated to be essentially the collision frequency, indicating that dissociation of ammonia in combustion processes will be at or close to the low pressure limit even at engine and gas turbine conditions. The chemical kinetic model is validated against reported shock tube measurements of NH 3 , NH 2 , and NH in ammonia pyrolysis. Predictions are in good agreement with observations for dilute conditions (≤ 0.5% NH 3 ), but the model appears to underpredict the NH 3 consumption rate at longer times in less dilute mixtures. At short reaction times, thermal dissociation of NH3, together with the NH 3 + H reaction, controls conversion. At longer times, secondary reactions involving NH 2 and NH become important due to their impact on the radical pool. Predictions become sensitive to formation and consumption of diazene (tHNNH and cHNNH). Several of the key steps in the ammonia pyrolysis mechanism are radical-radical reactions that are difficult to measure accurately and challenging to calculate theoretically, and a more comprehensive experimental characterization is desirable to support further model development.

10 SYNTHETIC FUELS↗
DOE OSTI2024

Highly silanized cellulose biocomposites for sustainable insulation materials

Microfibrillated lignocellulose networks, derived from agricultural byproducts, represent an environmentally friendly biogenic material production due to their abundant availability to circular bioeconomy and inherent carbon sink in life cycle analysis. Yet, its vulnerability to moisture and flammability, coupled with challenges in creating highly reinforced insulation materials, poses challenges for the carbon-zero green building sector. Here we address these challenges with a new concept of in-situ grafting polymerization of nanoporous silica in pre-formed lignocellulosic fiber networks. The seamlessly integrating nanoporous silica with cellulose through hydrogen bonding networks enabled us to prepare highly reinforced biogenic composites for green building insulations. A high reinforcement biocomposite with hierarchal arrangements of nanoporous silica within the cellulose network exhibits remarkable attributes. It boasts a thermal conductivity of 24.2 mW·m –1 ·K –1 , a flexural modulus of 942 MPa, and soundproofing with a 20.8 % noise reduction, as well as the fire resistance characterized by an extended time to ignition and a reduced peak heat release rate of 144 kW·m –2 at 35 kW·m –2 of incident radiant heat flux. Furthermore, it demonstrates a reduced water absorption capacity, dropping from 5.12 g·g –1 to 0.75 g·g –1 . Altogether, this study opens the new pathways towards sustainable carbon-zero building materials in the context of circular bioeconomy.

36 MATERIALS SCIENCE↗