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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A Diffuse-Interface Model for Predicting the Evolution of Metallic Negative Electrodes and Interfacial Voids in Solid-State Batteries with Homogeneous and Polycrystalline Solid Electrolyte Separators

Here, this paper presents a novel diffuse-interface electrochemical model that simultaneously simulates the evolution of the metallic negative electrode and interfacial voids during the stripping and plating processes in solid-state batteries. The utility and validity of this model are demonstrated for the first time on a cell with a sodium (Na) negative electrode and a Na-β″-alumina ceramic solid electrolyte (SE) separator. Three examples are simulated. First, stripping and plating with a perfect electrode/electrolyte interface; second, stripping and plating with a single interfacial void at the electrode/electrolyte interface; third, stripping with multiple interfacial voids. Both homogeneous and polycrystalline SEs with low and high-conductivity grain boundaries (GBs) are considered for all three examples. Heterogeneous GB conductivity marginally impacts the thickness of the Na electrode in cases with a perfect electrode/electrolyte interface. Moreover, it results in local changes to void growth due to the interactions between the void edge and the GBs. The void growth rate is a linear function of the flux of Na atoms at the void edge, which in turn depends on the applied current density. We also show that the void coalescence rate increases with applied current density and can be marginally influenced by GB conductivity.

batteries↗
DOE OSTI2024

An Analytical Tool to Evaluate Defect Thermodynamics of (La,Ba)Fe1-xMxO3-δ Perovskites for Solid-Oxide Cell Applications

A modeling tool of the defect thermodynamics of (La,Ba)Fe1-xMxO3-δ perovskites which includes energetic information about oxygen vacancy formation, hydration, hydride formation, and charge disproportionation reactions has been developed1. This tool incorporates defect energies and entropies expressed as sixth order polynomial functions to allow refinements of the defect reaction equilibrium constants in the thermodynamic analysis. Calculation of (La,Ba)Fe1-xMxO3-δ Brouwer diagrams as a function of pO2/pH2O and pH2/H2O in a range of temperatures of interest is facilitated by this modeling tool. The results obtained can provide direct guidance how the electronic and ionic defect concentrations of the triple conducting perovskite materials can be used to optimize performance of solid oxide cells for energy applications. The impact of magnetic and electronic structures of the perovskites on the defect reaction energies and entropies as obtained from density function theory modeling and the role played by hydride defect species will also be discussed.

Lee, Yueh-Lin↗
DOE OSTI2020

Whose Gas is it anyway? Differentiating the Source of a Large Soil Vapor Plume beneath Two Adjacent Waste Sites - 20487

DOE contractor CH2M Hill Plateau Remediation Company is currently responsible for conducting groundwater contamination monitoring at several RCRA treatment, storage, and disposal units located on the Hanford Site in Richland, Washington State. The Nonradioactive Dangerous Waste Landfill treatment, storage, and disposal unit presents a distinct groundwater monitoring problem because of a large multi-contaminant soil vapor plume beneath it that is a likely source of low-level volatile organic compound groundwater contamination. Adjacent to Nonradioactive Dangerous Waste Landfill is the Solid Waste Landfill. Volatile organic compounds are inventory components of both the Nonradioactive Dangerous Waste Landfill and the Solid Waste Landfill. Therefore, it is possible that both sites could be contributing to the soil vapor plume. For regulatory purposes, it is important to differentiate which site is the primary contributor of volatile organic compounds to the plume. An approach was developed to identify the primary volatile organic compound source of the soil vapor plume beneath Nonradioactive Dangerous Waste Landfill and Solid Waste Landfill. The site conceptual model hypothesis of vapor-phase volatile organic compound transport to the dissolved phase in groundwater was tested by a simple mathematical model of vapor/liquid equilibrium concentrations at the groundwater/air interface. Once it was shown that vapor-phase volatile organic compound transport to groundwater was a valid conceptual model for Nonradioactive Dangerous Waste Landfill and Solid Waste Landfill, spatial and statistical methods were used to determine the primary site contributing to the majority of volatile organic compounds to the soil vapor plume. Average groundwater chloroform, tetrachloroethene, and trichloroethene concentrations from Nonradioactive Dangerous Waste Landfill and Solid Waste Landfill monitoring network wells were plotted on maps of the facilities and immediate vicinities and compared to soil vapor sampling probe locations. Principal component analysis and mixing ratios were used to identify source contributions of each treatment, storage, and disposal unit to the plume. Results of the vapor/liquid equilibrium concentrations mathematical model showed that transport phenomena outweigh steady-state equilibria. Estimated vapor/liquid equilibrium concentrations were considerably lower than soil vapor measurements. The results indicate that dynamic vadose zone and groundwater factors such as decreased vapor concentrations with depth, vapor dilution from dispersion in the vadose zone, and advective and diffusional volatile organic compound dilution in groundwater result in groundwater volatile organic compound concentrations much less than would be measured under steady-state equilibrium conditions. Site source contribution differentiation by principal component analysis and mixing ratios was inconclusive using actual soil gas data because of the similarity in concentration values in both datasets for Nonradioactive Dangerous Waste Landfill and Solid Waste Landfill. Similar data populations suggest mixing of the vapor contributions from both sites by dispersion through the soil matrix pore spaces. However, when groundwater volatile organic compound data were compared between the Nonradioactive Dangerous Waste Landfill and Solid Waste Landfill monitoring networks, Solid Waste Landfill mean concentrations were higher, suggesting more vapor-phase volatile organic compound transport to groundwater at those locations. Simulated volatile organic compound soil vapor and groundwater datasets created to test the methods developed for this study show that the method can be successful in source differentiation when significantly different datasets are compared. This paper will describe a method of testing a conceptual model for vapor-phase contaminant transport to groundwater and for differentiating site sources of contaminants comprising a mixed-constituent soil vapor plume. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Predictive Engineering of Interfaces and Cathodes for High-Performance All Solid-State Lithium-Sulfur Batteries

The primary goal of this project is to leverage data-driven methods and machine learning strategies to develop accurate multi-physics models for all-solid-state Li-S battery (ASLSB) materials that can capture electrochemical and transport phenomena over atomic to mesoscopic length/timescales. These models will be rigorously validated by synthesis and advanced characterization experiments. The team will leverage the predictive power of these models, alongside synthesis/characterization experiments and battery fabrication to address longstanding issues at the electrode/electrolyte interfaces in ASLSBs. The project’s proposed technology involves the following: (1) halide-doped solid sulfide electrolytes that can concurrently provide high Li + ion conductivity and suppress dendrite growth; (2) novel mesoporous cathode composed of super-P and carbon nanotubes co-infiltrated with sulfur and sulfide electrolyte, which hold potential to allow high sulfur loading and optimal ion/electron pathways; and (3) functionalization of sulfide electrolyte with ionic liquids to improve physical contact and minimize impedance at the cathode/electrolyte interface. Successful development of proposed predictive models (at multiple scales) will bridge this knowledge gap and will advance fundamental understanding of reaction chemistry, kinetics, charge transfer, and dendrite growth at electrified SSIs. This will enable predictive design of effective strategies to mitigate interfacial problems in ASSLSBs, including poor interfacial contact, interfacial impedance to Li + ion transport, and poor electron/ion conduction within cathodes. Ultimately, the fundamental knowledge gained will lead to development of high-performance ASSLSBs.

25 ENERGY STORAGE↗
DOE OSTI2020

Two dimensional topology optimization of heat exchangers with the volume fraction method

We perform a comparison study of two topology optimizations methods applied to the design of a two fluids heat exchanger modeled with a coupled thermal-flow problem. The flow follows an isothermal and incompressible Stokes-Brinkman equation and the heat transfer is governed by a convection-diffusion equation without internal generation and high Peclet number. To keep the two fluid phases separated, we solve two Stokes-Brinkman equations, where the Brinkman term models the other phase as a solid. These two velocity fields are then fed to the heat transfer equation. Our goal is to maximize the enthalpy at the cold outlet while constraining the pressure drop. We first solve the design modeling the solid and fluid phases with a volume fraction variable. A SIMP-like penalization in the Brinkman term drives the optimization to a discrete design. The cost and constraint function derivatives are calculated with the library pyadjoint and the optimization is performed by IPOPT. We present optimized designs in two dimensions and discuss the influence of the parameters.

Beck, VictorA.↗
DOE OSTI2024

Model-Based Energy and Cost Analysis of Direct Air Capture Using ePTFE-Based Laminate-Structured Gas–Solid Contactors

Carbon dioxide removal (CDR) technologies will play a significant role in limiting global warming if implemented on a large scale. Direct air capture (DAC) is a scalable approach for removing atmospheric carbon, yet the true scope of its scalability remains unclear due to the early stage of technology development and high first plant costs. This study provides groundwork for understanding the technoeconomic trade-offs in developing DAC systems using laminate-structured gas–solid contactors, encompassing the analysis of both contactor and process design spaces. The robust mass transfer and process models outlined in this study provide tools for evaluating DAC processes and designing DAC plants based on cost and energy analysis. First, the key contactor geometrical parameters are identified to understand the CO 2 productivity–energy demand trade-offs, where geometries yielding higher mass transfer rates can achieve higher CO 2 productivities at the expense of energy consumption by fans and steam use. Next, a detailed process parametric study is conducted for DAC systems coupled with steam-assisted temperature-vacuum swing adsorption (S-TVSA) to visualize the trade-offs in the multidimensional design space. The main cost driver dramatically changes over different process conditions, but the operating cost prevailed on the Pareto front, with potential to operate as low as 150 $/tonne-CO 2 (within the cost range of 148–504 $/tonne-CO 2 in this study where the DAC system is coupled with industrial facilities for steam production).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Modeling of surface mechanical behaviors of soft elastic solids: theory and examples

Surfaces of soft solids can have significant surface stress, extensional modulus and bending stiffness. Previous theoretical studies have usually examined cases in which both the surface stress and bending stiffness are constant, assuming small deformation. In this work we consider a general formulation in which the surface can support large deformation and carry both surface stresses and surface bending moments. We show that the large deformation theory can be reduced to the classical linear theory (Shuttleworth equation). We obtain exact solutions for problems of an inflated cylindrical shell and bending of a plate with a finite thickness. Our analysis illustrates the different manners in which surface stiffening and surface bending stabilize these structures. We discuss how the complex surface constitutive behaviors affect the stress field of the bulk. Our calculation provides insights into effects of strain-dependent surface stress and surface bending in the large deformation regime, and can be used as a model to implement surface finite elements to study large deformation of complex structures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Using CUBIT to Create Unstructured Mesh Models for MCNP Simulations

The Monte Carlo N-Particle (MCNP) transport code version 6 (also known as MCNP6) has the capability for tracking particles on unstructured mesh (UM) geometry models embedded into constructive solid geometry (CSG) cells. This feature has been developed for performing calculations of complex geometry models because creating CSG models is a time-consuming and error-prone process as the complexities of geometries increase. An MCNP UM calculation requires UM geometry input files. The UM capability was originally designed to work with UM models created with the Abaqus/CAE software and ASCII input files that it generates. The Abaqus-formatted input files needed for MCNP UM calculations must have the correct Abaqus syntax and meet the additional MCNP requirements. Several software packages can generate a UM model formatted as an Abaqus input file. Cubit, the Sandia National Laboratory automated mesh generation toolkit, can generate a UM model formatted as an Abaqus input file. However, the Abaqus input files created by Cubit cannot be used for MCNP simulations. A Python script has been developed to convert an Abaqus file created by Cubit to an Abaqus file that the MCNP code can process. This report describes the process of using Cubit to create UM models for MCNP calculations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Initial Atmospheric Transport of Particles

A new version of the Initial Atmospheric Transport (IAT) model has been developed. This report fully characterizes the new model. IAT is designed to model heat release into the atmosphere that contains contaminated particles. The heat release forms a buoyant puff or plume. Buoyancy is quickly dissipated in 10's to 100's of seconds through drag and entrainment of ambient air. The final location of contaminant particles in the atmosphere after dissipation of abnormal heat is an important input to long term transportation codes such as the National Oceanic and Atmospheric Administration's (NOAA) Hybrid Single Particle Lagrangian Integrated Trajectory (HYSPLIT) code. Ultimately the settling of contaminants after long term transport provides a basis for estimating health consequences. In comparison to the old version, the new model includes explicit simulation of particles, newly formulated equations of motion for a rising puff, and a new plume model. The plume model releases many instances of a single puff along a single trajectory in a way that balances energy released over a longer period than would be appropriate for a single puff. The puff model has additions for vorticity, turbulence, virtual mass, drag, and entrainment. The particle model leads to direct interfacing between IAT and the long-term transport code HYSPLIT. Previously, particle locations were given a pattern based on IAT's puff trajectory with no particle simulation. Now, particles are explicitly simulated, and 3-D spatial distributions of particles are output based on final positions. Ballistic particles are thrown outward at high velocity from explosive events and tend to hit the ground before the end of the simulation. Non-ballistic particles tend to get pulled into the rising puff s ring of vorticity with some escaping to ambient conditions as buoyant energy dissipates. A new model verification and validation effort was made for the new plume model. The Wallops Island Solid Rocket Propellant (SRP) fire plume was extracted to a 3-D transient dataset. After calibration, the model performs better than previous single puff attempts. Even so, error levels in the process used to estimate location and ambient weather conditions approach 30%. This leads to the conclusion that unplanned photogrammetry evaluations of the IAT model are useful but not sufficiently accurate to quantify model parameters. Like previous attempts, the vertical motion entrainment parameters come out much too high in comparison to values for other studies in the literature. It is suspected that a new model of shear entrainment would alleviate this problem. Unfortunately, IAT already has more calibration parameters than the data comparisons thus far can resolve with statistical certainty. This underscores the need to verify and validate the IAT model using detailed CFD studies that allow ideal statistical comparison with the IAT model for hundreds of cases. Even so, validation by comparison to carefully planned experiments (i.e. with acceptable error levels) is also necessary because the dynamics of entrainment are at a sub-grid level for CFD. Though better validation and verification are most important, many new enhancements are still envisioned for future IAT development. These include particle rain out due to condensation and agglomeration of water, direct connection to the North American Mesoscale (NAM) weather dataset, dynamic weather conditions, including ambient particle entrainment into the puff, and detrainment at the puff to ambient mixing interface. In general, including detailed aerosol dynamics is the greatest coming challenge which will require an entire new sub-model in IAT. This is very important if contaminant particles change in such a way that they increase or decrease in their potential harm to the environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Method—Using Microelectrodes to Explore Solid Polymer Electrolytes

Solid polymer electrolytes are an emerging technology in electrochemistry driven by their use in energy applications such as fuel cells, electrolyzers, and solid-state batteries. Compared to traditional liquid electrolytes, solid polymer electrolytes provide safer, cheaper, and potentially improved device performance. However, there is a lack of standard experimental methods for studying solid electrolytes. Microelectrodes have inherent benefits capable of filling this experimental gap due primarily to their integration into model electrochemical cells with solid electrolytes that represent complex interfaces, enabling additional insight into reaction processes. In this tutorial review, we explore the use of microelectrodes to study solid polymer electrolytes, beginning with a brief history of the field including common experimental cell designs and their benefits and drawbacks. Methods of evaluating essential kinetic and mass-transport parameters are then examined. In addition, the key studies of the past 30 years utilizing microelectrode cells and solid polymer electrolytes are summarized, with important results highlighted and compared. Finally, future studies of solid polymer electrolytes with microelectrodes and potential new avenues of research are commented on.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A rheological model for loose sands with insights from DEM

A rheological model for loose granular media is developed to capture both solid-like and fluid-like responses during shearing. The proposed model is built by following the mathematical structure of an extended Kelvin–Voigt model, where an elastic spring and plastic slider act in parallel to a viscous damper. This arrangement requires the partition of the total stress into rate-independent and rate-dependent stress components. To model the solid-like behavior, a simple frictional plasticity model is adopted without modifications, thus contributing to the rate-independent stress. Instead, the fluid-like or rate-dependent stress is further decomposed into deviatoric and volumetric parts, by proposing a new formulation based on a combination of the μ(I) relation, originally developed under pressure-controlled shear, with a pressure-shear rate relation derived under volume-controlled shear. The proposed formulation allows the model to capture both the increase in the friction coefficient and the enhanced dilation at high shear rates. High-fidelity simulation data, obtained from discrete element method and multiscale modelling, are used to evaluate the performance of the proposed constitutive model. The model provides accurate results under both drained and undrained simple shear paths across a wide range of shear rates. Furthermore, it successfully reproduces at much lower computational cost the flowslide mobility computed through multiscale simulations, which is primarily regulated by the shear rate dependence of the material properties during the dynamic runout stage.

Elasticity↗
DOE OSTI2020

Optical properties of Platonic clusters of plasmonic nanoparticles

In the framework of the dipole approximation, we have developed a model of optical properties of a meta-atom consisting of spherical nanoparticles located at the vertices of Platonic solids. Based on the model, we have found and analysed the dynamics of changes in the optical spectra with a change in the length of the edge of a polyhedron. We have observed strong hybridisation and splitting of initially degenerate modes of individual nanoparticles. The obtained results can be used as the basis for the development of an optical nanosensor, which can determine the change in the chemical and biological composition of the environment. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

ThermoPI—an Online Tool to Calculate Heat Transfer Through Foam Insulation

Thermal insulation materials with ultra-low effective thermal conductivity are crucial for a multitude of applications. Over the years, a significant amount of experimental work has been dedicated to creating new insulation materials with low thermal conductivity. Similarly, substantial efforts have been made to enhance the theoretical understanding of thermal transport mechanisms in thermal insulation materials and to push the boundaries of lower thermal conductivity. However, ample room remains for enhancing the thermal resistivity of closed-cell foam insulations. To aid in the development of ultra-low effective thermal conductivity foam insulations, Oak Ridge National Laboratory has introduced a unique online tool, ThermoPI. This tool calculates not only the effective thermal conductivity but also the thermal conductivity components for porous materials, including gases, solids, and radiative, based on the materials’ structural information (e.g., porosity, pore size, gas species, pressure, solid species, pore geometry, and temperature).This tool collected and improved the existing theoretical models for thermal insulation materials’ gas, solid, and radiative thermal conductivity. These improved models have been validated with experimental data. Effective medium theory and sound velocity softening effects are considered for solid thermal conductivity. The built-in solid materials include polystyrene, polyurethane, polyethylene, and silica. Users are allowed to input new solid materials that are not built inside the tool. For gas thermal conductivity, the subcontinuum Knudsen effect is considered. In addition to several built-in gases, users can input new gases. For solid and radiative thermal conductivity calculations, several models are available to select, and the tool can determine the best model to choose based on the materials that users input. Users are also allowed to change selections manually. In addition, the tool can also calculate the effect of interfacial resistance on the overall thermal conductivity of layered materials. This work will elaborate on the tool and discuss how it can guide the development of new insulation products.

Shrestha, Som [ORNL] (ORCID:0000000183993797)↗
DOE OSTI2022

Study of solid molecular deuterium D 2 growth under gas pressure

The injection of high-speed cryogenic pellets made of frozen hydrogen-isotopes, represents to date the most effective method to fuel magnetically confined thermonuclear fusion plasmas. Additionally, the injection of very large pellets composed of cryogenic solid of some suitable impurity (typically a noble-gas such as H 2 , Ne, or H 2 /Ne, D 2 /Ne mixtures), shattered in relatively small fragments just before entering the plasma, seems to be the most promising method to reduce the damage risks for the plasma-facing components in case of a plasma disruption. This technology, known as "Shattered Pellet Injection" (SPI), allows to spread out the plasma energy and mitigate possible damage to the in-vessel components, as well as to densify the plasma to suppress the formation of runaway electrons, and/or dissipate their energy. Several techniques to produce and launch cryogenic pellets have been investigated in the past decades. "Pipe gun" injectors are reliable and relatively simple devices are still commonly used today. They make use of single- or two-stage pneumatic light-gas guns to accelerate the pellet at high speeds. In these injectors, the cryogenic pellets are formed “ in situ ” (i.e., inside the launching barrel), by de-sublimating them directly from the gas phase, i.e., at temperatures and pressures below those of the triple point. The simplest case is pure deuterium pellets ($\mathcal{T}$ < 18.7 K, $\mathcal{P}$ < 171.3 hPa). The production of good quality solid deuterium, capable of withstanding the mechanical stress during the acceleration of the pellets, is a key issue. To this end the phase transition of deuterium from gas to solid (and vice versa) is modeled with extensive molecular-dynamics (MD) simulations. Furthermore, the solid growth from the gas phase is simulated in an ample range of temperatures and pressures, to find the best compromise between growth velocity and mechanical properties of the resulting solid system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗