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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Post-Marcus Theory and Simulation of Interfacial Charge Transfer Dynamics in Organic Semiconducting Materials (Final Report)

The research program developed, validated and applies predictive computational protocols for calculating charge transfer (CT) rates in complex molecular systems, including molecular dyads and triads in liquid solution and solid-state organic semiconducting (OSC) materials. We have established a transformative computational scheme that goes beyond widely used simplifications, to achieve realistic descriptions of CT processes. The approach properly addresses the contribution of molecular environment at ambient conditions to CT processes. Our approach achieves unique insight on investigated CT processes in relevant experimental efforts. The collaborative team included three principal investigators (PIs), with complimentary expertise in classical molecular dynamics simulations and data science (Cheung), state-of-the-art electronic structure calculations (Dunietz), and cutting-edge theory and simulation techniques for modeling energy, charge and coherence transfer dynamics in molecular systems (Geva).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

A numerical modeling study of a Montana thunderstorm. I - Model results versus observations involving nonelectrical aspects. II - Model results versus observations involving electrical aspects

Model results and the observed cloud behavior are examined in terms of nonelectrical and electrical aspects of a thunderstorm. The characteristics of the two-dimensional, time-dependent atmospheric electricity model used to simulate the cloud observations of July 19, 1981 in Miles City, Montana are described. The interactions of the dynamics and microphysics of the cloud with the charge separation mechanisms are analyzed. It is observed that the model accurately represents many of the observed characteristics of the cloud; however, the cloud base height, maximum liquid water content, and the time from first formation of precipitation until it reaches the ground are not accurately modeled. It is found that the model adequately represents the electrical field structure of the cloud and the electrical field strengths.

Helsdon, John H., Jr.↗
NASA NTRS2008

Evaluation of Vapor Pressure and Ultra-High Vacuum Tribological Properties of Ionic Liquids (2) Mixtures and Additives

Ionic liquids are salts, many of which are typically viscous fluids at room temperature. The fluids are characterized by negligible vapor pressures under ambient conditions. These properties have led us to study the effectiveness of ionic liquids containing both organic cations and anions for use as space lubricants. In the previous paper we have measured the vapor pressure and some tribological properties of two distinct ionic liquids under simulated space conditions. In this paper we will present vapor pressure measurements for two new ionic liquids and friction coefficient data for boundary lubrication conditions in a spiral orbit tribometer using stainless steel tribocouples. In addition we present the first tribological data on mixed ionic liquids and an ionic liquid additive. Post mortem infrared and Raman analysis of the balls and races indicates the major degradation pathway for these two organic ionic liquids is similar to those of other carbon based lubricants, i.e. deterioration of the organic structure into amorphous graphitic carbon. The coefficients of friction and lifetimes of these lubricants are comparable to or exceed these properties for several commonly used space oils.

Morales, Wilfredo↗
DOE OSTI2023

A Lattice Boltzmann Method for Predicting Porous Transport Layer Performance During Electrolysis

Electrolysis, the splitting of water into oxygen and hydrogen using electricity, is a sustainable way to produce green hydrogen for energy storage. In polymer electrolyte membrane (PEM) water electrolysis, water is brought into contact with charged catalyst layers and electrochemically separated into oxygen and hydrogen. The hydrogen product formed at the cathode is carried through the catalyst layer for eventual collection, while the oxygen by-product formed at the anode is removed from the surface via a multiphase interaction with circulating water and a solid porous transport layer (PTL). The design of this PTL aids in the detachment and advection of the oxygen by-product and thereby plays a role in the overall efficacy of the catalyst. In this presentation, we present our initial results modeling this multiphase system using a single-component, multiphase lattice Boltzmann method. We use the Shan-Chen model describing inter-particle forces to capture both the cohesion of the water (liquid) and oxygen (gas) phases and their interaction with the PTL (solid) (Shan and Chen, 1993). We use a Carnahan-Starling equation of state to model the effective density governing these inter-particle interactions which allows us to model this relatively high density ratio system (Carnahan and Starling, 1969). With these simulations, we show that the geometry and heterogeneity of the PTL geometry plays a large role in its ability to move oxygen away from the catalyst layer and the resulting bubble structures that are formed within the PTL. The current work demonstrates these effects using synthesized PTL geometries and 2D physics, which will be extended to experimentally-imaged PTL sections and 3D algorithms in the near future.

Boltzmann↗
NASA NTRS2023

A Surface Radiation Balance Data Set from Siple Dome in West Antarctica for Atmospheric and Climate Model Evaluation

A field campaign at Siple Dome in West Antarctica during the austral summer 2019-2020 offers an opportunity to evaluate climate model performance, particularly cloud microphysical simulation. Over Antarctic ice sheets and ice shelves, clouds are a major regulator of the surface energy balance, and in the warm season their presence occasionally induces surface melt that can gradually weaken an ice shelf structure. This dataset from Siple Dome, obtained using transportable and solar-poweredequipment, includes surface energy balance measurements, meteorology and cloud remote sensing. To demonstrate how these data can be used to evaluate model performance, comparisons are made with meteorological reanalysis known to give generally good performance over Antarctica (ERA5). Surface albedo measurements show expected variability with observed cloud amount, and can be used to evaluate a model's snowpack parameterization. One case study discussed involves a squall with northerly winds, during which ERA5 fails to produce cloud cover throughout one of the days. A second case study illustrates how shortwave spectroradiometer measurements that encompass the 1.6-micron atmospheric window reveal cloud phase transitions associated with cloud lifecycle. Here, continuously precipitating mixed-phase clouds become mainly liquid water clouds from local morning through the afternoon, not reproduced by ERA5. We challenge researchers to run their various regional or global models in a manner that has the large-scale meteorology follow the conditions of this field campaign, compare cloud and radiation simulations with this Siple Dome dataset, and potentially investigate why cloud microphysical simulations or other model components might produce discrepancies with these observations.

cloud remote sensing↗
DOE OSTI2019

Highly resolved Eulerian simulations of fuel spray transients in single and multi-hole injectors: Nozzle flow and near-exit dynamics

In high pressure fuel injectors, needle opening and closing transients cause complex off-design fluid dynamics behaviors that profoundly impact the spray and mixture formation processes. These dynamics are completely different from what is known to occur in steady state conditions. In this study, diesel spray transients have been investigated in single-hole and 3-hole nozzles, encompassing internal and external nozzle flow and including needle motion, performing highly resolved (2.5 μm) computational fluid dynamics (CFD) simulations. We focused on end-of-injection (EOI) and start-of-injection (SOI) processes, in order to provide insights in to the physics. The liquid fuel, vapor and gas species are modeled with a single-fluid multiphase mixture approach, with diffuse interface, and with large eddy simulations (LES) of the turbulence. Occurrence of phase change due to cavitation is accounted for, and the spray dispersion is described with a turbulent dispersion model. Detailed needle motion data and orifice internal surface are available from xray synchrotron source measurements carried out at Argonne National Laboratory, and shared through the Engine Combustion Network (ECN) community. Simulations are compared against x-ray phase contrast imaging and radiography of the internal and near-exit flow, in addition to optical microscopy data of the near-exit sprays. Simulation results are found to agree well with available experimental data, and are able to realistically capture local and global features. The simulations allow to gain insight into the physics of gas ingestion and dribbles at EOI, for different hole diameters, operating conditions and number of holes. At SOI, timing of liquid appearance out of the injector and spray tip penetration are adequately predicted, by using the EOI flow field as in-nozzle initialization, and by prescribing the measured tip needle displacement with an informed effective valve opening point inferred from the x-ray observations. Lastly, the variation of spreading angle over time is also discussed in detail for the multi-hole case, including hole-to-hole variations. Due to real geometry features and asymmetric needle motion with eccentric components, it is found that the three holes exhibit swirling flows of increasing intensity as the lift decreases, causing the near cone angle to open and spread, in a quasi-hollow cone structure. These features are not observed in axial single-hole injectors because of their relative simplicity and intrinsic symmetry.

42 ENGINEERING↗
DOE OSTI2024

Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition

Abstract Vibrational spectroscopy allows us to understand complex physical and chemical interactions of molecular crystals and liquids such as ammonia, which has recently emerged as a strong hydrogen fuel candidate to support a sustainable society. We report inelastic neutron scattering measurement of vibrational properties of ammonia along the solid-to-liquid phase transition with high enough resolution for direct comparisons to ab-initio simulations. Theoretical analysis reveals the essential role of nuclear quantum effects (NQEs) for correctly describing the intermolecular spectrum as well as high energy intramolecular N-H stretching modes. This is achieved by training neural network models using ab-initio path-integral molecular dynamics (PIMD) simulations, thereby encompassing large spatiotemporal trajectories required to resolve low energy dynamics while retaining NQEs. Our results not only establish the role of NQEs in ammonia but also provide general computational frameworks to study complex molecular systems with NQEs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Exploring NaCl-PuCl 3 molten salts with machine learning interatomic potentials and graph theory

Actinide molten salts are the basis of the liquid fuels used in molten salt reactors. Due to the inherent difficulties associated with high temperature and hazardous conditions, experimental investigations of fundamental properties of these materials are usually challenging. In this work, we describe the structure and transport of NaCl-PuCl 3 mixtures using computational techniques. Three compositions were considered (16, 25, and 36 mol% PuCl 3 ) over a temperature range (730 – 1257K) using ab initio molecular dynamics, which provided the necessary data sets for training machine learned interatomic potentials. Further, molecular dynamics simulations based on these potentials were then used to determine structure and transport properties. A substantial change was noted in the structure factor when increasing the PuCl 3 content from 25 to 36 mol%. This change is linked to the aggregation of larger Pu 3+ clusters. In addition, the similarity of the atomic environments of metal cations in molten salt systems to their solid states counterparts was investigated using an unsupervised learning technique. Finally, graph theory was employed to explore the structure and size of actinide networks. Consistent with the structure factor, a dense Pu 3+ intermolecular structure is observed within the 36 mol% PuCl 3 mixture. The structure of cation-cation inter-junctions is also discussed. In all cases, the diffusion of Pu 3+ is significantly lower than that of Na + and Cl - .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Model development for flash boiling spray and validations with isooctane, hexane, ethanol and their binary mixtures

The objective of this study is to develop a comprehensive model for spray atomization under the consideration of flash boiling, which includes nucleation, bubble growth, and droplet breakup. Although flash boiling has been previously studied, there is still no well-established analytical and numerical model of their mechanisms, or general guidelines on the implementation of this atomization strategy. In this study, detailed formulations are elaborated for the unified spray atomization model under both non-flash and flash boiling conditions. Next, the model was implemented into CFD software and 3-D simulations were performed for model validations. Two fuel blends are tested: ethanol-isooctane blends and hexane-isooctane blends. Simulation results were compared with the experimental measurements conducted using two methodologies, DBI (Diffuse Backlight Imaging) system for spray images captured by a high-speed camera, and a PDA (Phase Doppler Anemometry) system for droplet size measurement during the spray injection process. It was found that the current flash boiling model can accurately capture the spray characteristics under different environment conditions, such as the spray plume interactions and liquid penetration. The averaged Sauter mean diameter (SMD) calculations match the measurement sufficiently well. The spray structures for both single- and multi-component fuels during the injection process are well represented by current model.

42 ENGINEERING↗
DOE OSTI2017

ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon

We present a new force field and development scheme for atomistic simulations of materials under extreme conditions. These models, which explicitly include twoand three-body interactions, are generated by fitting linear combinations of Chebyshev polynomials through force matching to trajectories from Kohn–Sham density functional theory (DFT).We apply our method to liquid carbon near the diamond/graphite/liquid triple point and at higher densities and temperatures, where metallization and manybody effects may be substantial. We show that explicit inclusion of three-body interaction terms allows our model to yield improved descriptions of both dynamic and structural properties over previous empirical potential efforts, while exhibiting transferability to nearby state points. The simplicity of our functional form and subsequent efficiency of parameter determination allows for extension of DFT to experimental time and length scales while retaining most of its accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Emergence and dynamics of unconfined self-organised vortices in active magnetic roller liquids

Actively driven colloids demonstrate complex out-of-equilibrium dynamics often rivaling self-organized patterns and collective behavior observed in living systems. Recent studies revealed the emergence of steady macroscopic states with multiple interacting vortices in an unconfined environment that emerge from the coupling between microscale particle rotation and translation. Yet, insights into the microscopic behavior during the vortex emergence, growth, and formation of a multi-vortical state remain lacking. Here, we investigate in experiments and simulations how the microscale magnetic roller behavior leads to the emergence of seed vortices, their aggregation or annihilation, and the formation of stable large-scale vortical structures. We reveal that the coupling of roller-induced hydrodynamic flows guides the local self-densifications and self-organization of the micro-rollers into seed vortices. Here, the resulting multi-vortical state is sensitive to the external magnetic field amplitude and allows tuning the rollers' number density in a vortex and its characteristic size.

36 MATERIALS SCIENCE↗
DOE OSTI2018

High aspect ratio nanotubes assembled from macrocyclic iminium salts

One-dimensional nanostructures such as carbon nanotubes and actin filaments rely on strong and directional interactions to stabilize their high aspect ratio shapes. This requirement has precluded making isolated, long, thin organic nanotubes by stacking molecular macrocycles, as their noncovalent stacking interactions are generally too weak. Here we report high aspect ratio (>10 3 ), lyotropic nanotubes of stacked, macrocyclic, iminium salts, which are formed by protonation of the corresponding imine-linked macrocycles. Iminium ion formation establishes cohesive interactions that, in organic solvent (tetrahydrofuran), are two orders of magnitude stronger than the neutral macrocycles, as explained by physical arguments and demonstrated by molecular dynamics simulations. Furthermore, nanotube formation stabilizes the iminium ions, which otherwise rapidly hydrolyze, and is reversed and restored upon addition of bases and acids. Acids generated by irradiating a photoacid generator or sonicating chlorinated solvents also induced nanotube assembly, allowing these nanostructures to be coupled to diverse stimuli, and, once assembled, they can be fixed permanently by cross-linking their pendant alkenes. As large macrocyclic chromonic liquid crystals, these iminium salts are easily accessible through a modular design and provide a means to rationally synthesize structures that mimic the morphology and rheology of carbon nanotubes and biological tubules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Single-Scattering Properties of Melting Precipitation for GPM Passive Microwave and Radar Remote Sensing Applications

Over the past two decades, detailed computational simulations of the intricate three dimensional structures of ice-phase crystals and aggregates of those crystals have been developed. The microwave single-scattering properties of these simulated ice particles have been computed and used to improve quantitative estimates of snow rates and to better deRne the vertical structure of snow water contents in deep convective systems, as derived from satellite-borne passive microwave and/or radar remote sensing measurements. The same icephase particles have more recently been used as the starting point for simulations of melting precipitation using computational melting methods. In the current study, a heuristic melting method, as well as a physically-based melting procedure based on smoothed-particle hydrodynamics, are applied to ice particle models to describe the full evolution of the particles from dry snow to liquid drops. The discrete dipole approximation is utilized to calculate the single-scattering properties of the mixed-phase particles throughout the melting process. Then, the properties of the particles are “mapped” into simpliRed microphysical simulations of particle size spectra in the melting layers of stratiform, precipitating clouds. The bulk single-scattering properties of the melting layers and the sensitivity of their properties to modeling assumptions are explored, and the implications for combined radar-radiometer precipitation remote sensing from GPM are discussed.

William S Olson↗
DOE OSTI2024

Tailoring the Gating Effect of Organic Cage via a Porous Liquid Approach

Porous liquids (PLs) represent a new frontier in material design combining the merits of solid porous host and liquid phase in gas separation and catalysis. Herein, the PL construction approach is harnessed to tailor the gating effect of organic cages toward enhanced gas separation. A type-II fluorinated PL (F-PL) is developed via liquifying a fluorinated organic cage (F-cage) by a fluorinated ionic liquid (F-IL). The F-cage is featured by a small window size (≈5.1 Å), high surface area, good stability under highly ionic conditions, and abundant fluorine moieties. The F-IL possesses high steric hindrance (bulky cation) and structure similarity with the F-cage (fluorinated alkyl chain in the anion). The existing status structure integrity of F-cage in F-IL upon F-PL formation is illustrated via spectroscopy and X-ray-based techniques. The existence of rigid voids in F-PL is illustrated by positron annihilation lifetime spectroscopy (PALS) and the improved gas uptake capacity than F-IL via pressure-swing CO 2 uptake isotherms (0–40) bar. Further, the comparison of the gas uptake behavior (CO 2 , N 2 , CH 4 , and Xe) of F-PL and F-cage, combining the computational simulation, highlights that the PL construction can be leveraged to tune the window size of porous scaffolds, leading to enhanced gas selectivity.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Surface Radiation Balance Dataset from Siple Dome in West Antarctica for Atmospheric and Climate Model Evaluation

Abstract A field campaign at Siple Dome in West Antarctica during the austral summer 2019/20 offers an opportunity to evaluate climate model performance, particularly cloud microphysical simulation. Over Antarctic ice sheets and ice shelves, clouds are a major regulator of the surface energy balance, and in the warm season their presence occasionally induces surface melt that can gradually weaken an ice shelf structure. This dataset from Siple Dome, obtained using transportable and solar-powered equipment, includes surface energy balance measurements, meteorology, and cloud remote sensing. To demonstrate how these data can be used to evaluate model performance, comparisons are made with meteorological reanalysis known to give generally good performance over Antarctica (ERA5). Surface albedo measurements show expected variability with observed cloud amount, and can be used to evaluate a model’s snowpack parameterization. One case study discussed involves a squall with northerly winds, during which ERA5 fails to produce cloud cover throughout one of the days. A second case study illustrates how shortwave spectroradiometer measurements that encompass the 1.6- μ m atmospheric window reveal cloud phase transitions associated with cloud life cycle. Here, continuously precipitating mixed-phase clouds become mainly liquid water clouds from local morning through the afternoon, not reproduced by ERA5. We challenge researchers to run their various regional or global models in a manner that has the large-scale meteorology follow the conditions of this field campaign, compare cloud and radiation simulations with this Siple Dome dataset, and potentially investigate why cloud microphysical simulations or other model components might produce discrepancies with these observations. significance statement Antarctica is a critical region for understanding climate change and sea level rise, as the great ice sheets and the ice shelves are subject to increasing risk as global climate warms. Climate models have difficulties over Antarctica, particularly with simulation of cloud properties that regulate snow surface melting or refreezing. Atmospheric and climate-related field work has significant challenges in the Antarctic, due to the small number of research stations that can support state-of-the-art equipment. Here we present new data from a suite of transportable and solar-powered instruments that can be deployed to remote Antarctic sites, including regions where ice shelves are most at risk, and we demonstrate how key components of climate model simulations can be evaluated against these data.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Drop Interactions with the Conical Shock Structure Generated by a Mach 4.5 Projectile

This work presents measurements of liquid drop deformation and breakup time behind approximately conical shock waves and evaluates the predictive capabilities of low-order models and correlations developed using planar shock experiments. A conical shock was approximated by firing a bullet at Mach 4.5 past a vertical column of water drops with a mean initial diameter of $192$ $\mu$m. The time-resolved drop position and maximum transverse dimension were characterized using backlit stereo images taken at 500 kHz. The gas density and velocity fields experienced by the drops were estimated using a Reynolds-averaged Navier–Stokes simulation of the bullet. Classical correlations predict drop breakup times and deformation in error by a factor of 3 or more. The Taylor analogy breakup (TAB) model predicts deformed drop diameters that agree within the confidence bounds of the ensemble-averaged experimental values using a dimensionless constant $C$ 2 = $2$ compared to the accepted value $C$ 2 = $2/3$. In conclusion, results demonstrate existing correlations are inadequate for predicting the drop response to the three-dimensional relaxation of the flowfield downstream of a conical-like shock and suggest the TAB model results represent a path toward improved predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

X‐Ray Absorption Studies of Local Structure of Dilute Ionic Species in Molten Salts

Molten salts are crucial materials with exceptional properties that make them suitable for applications such as heat transfer media, coolants, and liquid fuels in molten salt nuclear reactors and the concentrated solar power industry. Understanding their properties requires unraveling the intricate mysteries of their structure. To achieve this, advanced characterization tools are essential. Among various techniques, X‐ray absorption fine structure (XAFS) stands out as a versatile method capable of studying the structure of molten salts under in situ conditions. This review highlights recent advancements in the application of XAFS for investigating the local structure of molten salts, discusses its limitations and potential improvements, and explores complementary approaches such as simulations, machine learning, and correlative experimental methods.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Experimental investigation of a closed vapour box module for a divertor-like configuration in Magnum-PSI

Efficient management of extreme heat fluxes in the divertor region to extend the lifetime of the components remains a critical challenge for the realization of nuclear fusion-based power plants. Among the alternative concepts explored for the divertor region, the use of liquid metals, particularly lithium, is of interest due its ability to dissipate the incoming plasma heat flux through the vapour shielding effect (VS). In this work, we experimentally investigated a ‘closed’ configuration of a dedicated Vapour Box Module (VBM) in the linear plasma device Magnum-PSI. The goal of the experiments is to simulate the vapour box divertor environment conditions and assess its performance in terms of power mitigation and redistribution and lithium confinement. Initial testing without Li demonstrated the efficacy of a closed VBM structure in inducing detachment via neutral gas accumulation. Apertures which enabled non-condensing gas to be effectively pumped while ensuring lithium condensed on the inner surfaces were therefore added. With a lithium capillary porous structure target used, lithium is directly vaporized by the plasma, forming a dense lithium vapour cloud that interacts with the incoming plasma. This resulted in a significant reduction of the target temperature of at least 48%, together with a temperature locking effect, a phenomenon typically observed in the VS regime. Lithium vapour confinement within the VBM was strongly correlated with the wall temperature. Relatively cold walls promoted Li re-condensation and therefore improved Li confinement, although with the expected trade-off of increased hydrogenic retention on lithium-wetted surfaces. As the wall temperature increased, the confinement efficiency decreased, consistent with reduced Li re-condensation and thermally activated Li–H chemistry and remobilization at the walls. Diagnostic measurements through embedded thermocouples and calorimetry revealed that lithium vaporization and re-condensation processes also playedsignificant roles in plasma power dissipation. The results advance the case for a closed divertor chamber with direct lithium evaporation from the strike-points as a viable method to manage divertor heat fluxes in future fusion reactors.

Romano, Fabio [Dutch Institute for Fundamental Ene↗