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At least 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

BioRT-Flux-PIHM v1.0: a biogeochemical reactive transport model at the watershed scale

Watersheds are the fundamental Earth surface functioning units that connect the land to aquatic systems. Many watershed-scale models represent hydrological processes but not biogeochemical reactive transport processes. This has limited our capability to understand and predict solute export, water chemistry and quality, and Earth system response to changing climate and anthropogenic conditions. Here we present a recently developed BioRT-Flux-PIHM (BioRT hereafter) v1.0, a watershed-scale biogeochemical reactive transport model. The model augments the previously developed RT-Flux-PIHM that integrates land-surface interactions, surface hydrology, and abiotic geochemical reactions. It enables the simulation of (1) shallow and deep-water partitioning to represent surface runoff, shallow soil water, and deeper groundwater and of (2) biotic processes including plant uptake, soil respiration, and nutrient transformation. The reactive transport part of the code has been verified against the widely used reactive transport code CrunchTope. BioRT-Flux-PIHM v1.0 has recently been applied in multiple watersheds under diverse climate, vegetation, and geological conditions. This paper briefly introduces the governing equations and model structure with a focus on new aspects of the model. It also showcases one hydrology example that simulates shallow and deep-water interactions and two biogeochemical examples relevant to nitrate and dissolved organic carbon (DOC). These examples are illustrated in two simulation modes of complexity. One is the spatially lumped mode (i.e., two land cells connected by one river segment) that focuses on processes and average behavior of a watershed. Another is the spatially distributed mode (i.e., hundreds of cells) that includes details of topography, land cover, and soil properties. Whereas the spatially lumped mode represents averaged properties and processes and temporal variations, the spatially distributed mode can be used to understand the impacts of spatial structure and identify hot spots of biogeochemical reactions. The model can be used to mechanistically understand coupled hydrological and biogeochemical processes under gradients of climate, vegetation, geology, and land use conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

From Atoms to Wheels: The Role of Multi-Scale Modeling in the Future of Transportation Electrification

Traditionally, prototype hardware is built for validation testing to ensure battery systems design changes meet vehicle-level requirements, which is expensive both in cost and time. Virtual engineering (VE) of battery systems for electric vehicle (EV) propulsion offers a reduced-cost alternative to the traditional development process and uses multi-scale modeling to virtually probe the impact of design changes in a particular part on the overall performance of the system. This allows for rapid iteration over multiple design spaces, without committing to build hardware. This perspective article discusses current trends in VE for EV applications and proposes improvements to accelerate EV adoption.

Garrick, Taylor R. (ORCID:0000000322518129)↗
DOE OSTI2024

Interpretation of large‐scale, long‐term electrical geophysical monitoring guided by a process simulation

Abstract Surface electrical resistivity tomography (ERT) was used at a waste site to monitor vadose zone changes in electrical properties as a proxy for contaminant flux over a span of 17 years. The BC Cribs and Trenches (BCCT) site at the Hanford site contains 20 disposal trenches and six disposal cribs. Wastes include a large inventory of technetium‐99 and large masses of nitrate and uranium‐238. ERT data were collected along 41 profiles in 2005 to characterize regions of elevated bulk electrical conductivity (BEC) associated with past liquid waste discharges. Previous analyses performed on samples from four boreholes showed a high correlation between nitrate concentration and BEC. In 2022, ERT data were re‐collected along the same profiles and six additional profiles in an area not previously surveyed. Compared to background uncontaminated areas, BEC was higher in contaminated areas at the waste sites. Given the correlation between nitrate concentration and BEC previously found at this site, ERT images show the spatial distribution and relative ionic concentration of vadose zone contaminants at BCCT. Between 2005 and 2022, ERT difference images showed a decrease in BEC surrounding most waste sites, with exceptions where there were known anthropogenic surface changes. An evaluation of recharge‐driven nitrate migration using synthetic flow and transport simulations showed that downward migration causes a decrease in BEC from the decrease in ionic strength at the trailing end of the plume where contaminants migrated downward. From this, we interpret ERT difference images as showing the predominant regions of downward ion flux.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Monitoring Redox Processes in Lithium-Ion Batteries by Laboratory-Scale Operando X-ray Emission Spectroscopy

Tracking changes in the chemical state of transition metals in alkali-ion batteries is crucial to understanding the redox chemistry during operation. X-ray absorption spectroscopy (XAS) is often used to follow the chemistry through observed changes in the chemical state and local atomic structure as a function of the state-of-charge (SoC) in batteries. In this study, we utilize an operando X-ray emission spectroscopy (XES) method to observe changes in the chemical state of active elements in batteries during operation. Operando XES and XAS were compared by using a laboratory-scale setup for four different battery systems: LiCoO 2 (LCO), Li[Ni 1/3 Co 1/3 Mn 1/3 ]O 2 (NMC111), Li[Ni 0.8 Co 0.1 Mn 0.1 ]O 2 (NMC811), and LiFePO 4 (LFP) under a constant current charging the battery in 10 h (C/10 charge rate). We show that XES, despite narrower chemical shifts in comparison to XAS, allows us to fingerprint the battery SOC in real time. We further demonstrate that XES can be used to track the change in net spin of the probed atoms by analyzing changes in the emission peak shape. As a test case, the connection between net spin and the local chemical and structural environment was investigated by using XES and XAS in the case of electrochemically delithiated LCO in the range of 2–10% lithium removal.

25 ENERGY STORAGE↗
DOE OSTI2025

Development of a true single line of sight 3D hot-spot imaging for the National Ignition Facility

High resolution 3D self-emission x-ray imaging during inertial confinement fusion capsule implosion enables the measurement of the shape of the hotspot. While current 3D imaging capabilities use multiple lines of sight to perform image reconstruction, it would be highly desirable to use only one line of sight, as this would significantly reduce the number of windows in the target hohlraum and decrease their impacts on implosion symmetry. Such a goal is achievable using the zone plate coded imaging technique developed by N. M. Ceglio [Proc. SPIE 0106, 55-62 (1977)]. It consists of fielding a visible light Fresnel zone plate on shot to record a shadowgraph. Here, the image can then be reconstructed either by printing the shadowgraph on a transparent film and shining a suitable wavelength light through it or by numerical reconstruction. A new approach using numerical reconstruction is presented, and it relaxes the constraint by an order of magnitude on the optic design, thus enabling an easier fabrication process, as it allows a scaling-up of the optic dimensions. The design, fabrication process, and testing with an x-ray source of a prototype is presented. The reconstruction of an ~14.5 × 17 μm 2 broadband x-ray source was successful and shows that the performances are in line with expectation with an at least 5 mm axial resolution.

47 OTHER INSTRUMENTATION↗
NASA NTRS1984

Inland Aquatic Resources and Biogeochemical Cycles

The biosphere is the entire planetary system that includes, sustains and is influenced by life. The central issue of the science of the biosphere is the extent to which the Earth's surface, atmosphere and hydrosphere is the result of biological rather than abiotic processes. Space science and technology accelerates the understanding of global biological processes by providing repetive synoptic observations on large spatial scales once the relationships between the processes and the remotely sensed quantities are established. Especially promising applications of space technology are the measurement of biological productivity and portions of geochemical cycles in aquatic ecosystems and the evaluation and management of the quality of freshwater resources.

Melack, J. M.↗
NASA NTRS1994

Methodologies for processing plant material into acceptable food on a small scale

Based on the Controlled Environment Life Support System (CELSS) production of only four crops, wheat, white potatoes, soybeans, and sweet potatoes; a crew size of twelve; a daily planting/harvesting regimen; and zero-gravity conditions, estimates were made on the quantity of food that would need to be grown to provide adequate nutrition; and the corresponding amount of biomass that would result. Projections were made of the various types of products that could be made from these crops, the unit operations that would be involved, and what menu capability these products could provide. Equipment requirements to perform these unit operations were screened to identify commercially available units capable of operating (or being modified to operate) under CELSS/zero-gravity conditions. Concept designs were developed for those equipment needs for which no suitable units were commercially available. Prototypes of selected concept designs were constructed and tested on a laboratory scale, as were selected commercially available units. This report discusses the practical considerations taken into account in the various design alternatives, some of the many product/process factors that relate to equipment development, and automation alternatives. Recommendations are made on both general and specific areas in which it was felt additional investigation would benefit CELSS missions.

Parks, Thomas R.↗
NASA NTRS1993

The use of designed experiments in the process development of continuous propellant mixing

A continuous mix pilot plant was constructed at Aerojet Propulsion Division in Sacramento, California to develop a robust propellant mixing process for the full scale plant that was to be built at the NASA Advanced Solid Rocket Motor facility Yellow Creek, Mississippi. The plant was used to conduct dozens of subsystem and full system mixing tests for evaluation of equipment, processing methods, and control schemes for later use at the production plant. As a culmination to this work, a series of designed experiments were conducted using an eight run Taguchi analysis with four factors at two levels each to determine the primary effect of processing parameters on propellant ballistic and mechanical properties. The factors examined in these runs included the propellant production rate (454 (1000) and 622 kg/hr (1371 Ib/hr)), the product temperature out of the mixer (49 (120) and 63 deg C (145 deg F)), mixer screw speed (75 and 90 rpm), and the deaerator excess capacity (20 and 80 percent). Measured response variables included the uncured and cured density, Crawford Bomb liquid strand burning rates, and selected mechanical properties. The experiment revealed that several of the response variables displayed significant changes from run-to-run with the product temperature being the single most important factor. After concluding this experiment, a twenty-six hour confirmation run was conducted to verify the conclusions reached in the designed experiment. The extended run produced over 12,250 kgs (27,000 lbs) of propellant meeting all of the pre-run targeted properties including density (1.803 g/cc (0.065 lb/in(exp 3)) with a 0.12 percent coefficient of variation (CV) at 25 deg C (77 deg F)), liquid strand burn rate (0.889 cm/s (0.350 in/s) with a 0.69 percent CV at 4210 KPa (610 psig), 15.6 deg C (60 deg F)), nominal maximum stress (828 KPa (120 psig) with a 2.84 percent CV, S&E at 25 deg C (77 deg F), 5.08 cm/min (2 in/min)), strain at nominal maximum (47.4 percent with a 3.96 percent CV), and initial tangent modulus (5349 KPa (775 psig) with a 7.26 percent CV).

Campbell, J. A.↗
NASA NTRS2002

Convective Systems during the South China Sea Monsoon Onset and Post-Onset Simulated by a Cloud Resolving Model Using SCSMEX Data

South China Sea Monsoon Experiment (SCSMEX, 1998), one of several major TRMM field experiments, has successfully obtained a wealth of information and observational data on the summer monsoon onset and evolution in the South China Sea region. The primary goal of the experiment is to provide a better understanding of the key physical processes for the onset and maintenance of the monsoon over Southeast Asia and southern China leading to improved predictions. In this paper, our objective is to investigate the major physical and microphysical processes involved in the convective systems that developed during the onset and post-onset of the South China Sea monsoon - for both the similarities and differences between these two phases. There are two episodes simulated in this study, one of the onset period (May 18-26, 1998) and one of the post-onset period (June 2-11, 1998). The focus of this paper is to study four major aspects between these two different episodes. First, characteristics of rainfall such as rainfall amount and occurrence in the convective and stratiform regions are investigated, as well as the propagation of convective systems. The numerical precipitation fields are also validated against both the TRMM Microwave Imager (TMI) soundings and Precipitation Radar (PR) observations. Second, the domain-averaged heat and moisture budgets are analyzed to comprehend the essential roles played by physical processes such as the large-scale forcing and latent heat flux. Third, the microphysical processes associated with warm rain or ice are also closely examined during these two episodes. Finally, vertical distributions of Q1 and Q2 budgets are presented to perform a detailed discussion on the energy and moisture cascade in the vertical direction.

Shie, C.-L.↗
NASA NTRS2004

Granular Materials and Risks in ISRU

Working with soil, sand, powders, ores, cement and sintered bricks, excavating, grading construction sites, driving off-road, transporting granules in chutes and pipes, sifting gravel, separating solids from gases, and using hoppers are so routine that it seems straightforward to execute these operations on the Moon and Mars as we do on Earth. We discuss how little these processes are understood and point out the nature of trial-and-error practices that are used in today s massive over-design. Nevertheless, such designs have a high failure rate. Implementation and extensive incremental scaling up of industrial processes are routine because of the inadequate predictive tools for design. We present a number of pragmatic scenarios where granular materials play a role, the risks involved, what some of the basic issues are, and what understanding is needed to greatly reduce the risks. This talk will focus on a particular class of granular flow issues, those that pertain to dense materials, their physics, and the failure problems associated with them. In particular, key issues where basic predictability is lacking include stability of soils for the support of vehicles and facilities, ability to control the flow of dense materials (jamming and flooding/unjamming at the wrong time), the ability to predict stress profiles (hence create reliable designs) for containers such as bunkers or silos. In particular, stress fluctuations, which are not accounted for in standard granular design models, can be very large as granular materials flows, and one result is frequent catastrophic failure of granular devices.

Behringer, Robert P.↗
NASA NTRS2004

Granular Materials and Risks In ISRU

Working with soil, sand, powders, ores, cement and sintered bricks, excavating, grading construction sites, driving off-road, transporting granules in chutes and pipes, sifting gravel, separating solids from gases, and using hoppers are so routine that it seems straightforward to execute these operations on the Moon and Mars as we do on Earth. We discuss how little these processes are understood and point out the nature of trial-and-error practices that are used in today's massive over-design. Nevertheless, such designs have a high failure rate. Implementation and extensive incremental scaling up of industrial processes are routine because of the inadequate predictive tools for design. We present a number of pragmatic scenarios where granular materials play a role, the risks involved, what some of the basic issues are, and what understanding is needed to greatly reduce the risks. This talk will focus on a particular class of granular flow issues, those that pertain to dense materials, their physics, and the failure problems associated with them. In particular, key issues where basic predictability is lacking include stability of soils for the support of vehicles and facilities, ability to control the flow of dense materials (jamming and flooding/unjamming at the wrong time), the ability to predict stress profiles (hence create reliable designs) for containers such as bunkers or silos. In particular, stress fluctuations, which are not accounted for in standard granular design models, can be very large as granular materials flows, and one result is frequent catastrophic failure of granular devices.

Behringer, Robert P.↗
NASA NTRS2006

Generating Aromatics From CO2 on Mars or Natural Gas on Earth

Methane to aromatics on Mars ( METAMARS ) is the name of a process originally intended as a means of converting Martian atmospheric carbon dioxide to aromatic hydrocarbons and oxygen, which would be used as propellants for spacecraft to return to Earth. The process has been demonstrated on Earth on a laboratory scale. A truncated version of the process could be used on Earth to convert natural gas to aromatic hydrocarbon liquids. The greater (relative to natural gas) density of aromatic hydrocarbon liquids makes it more economically feasible to ship them to distant markets. Hence, this process makes it feasible to exploit some reserves of natural gas that, heretofore, have been considered as being "stranded" too far from markets to be of economic value. In the full version of METAMARS, carbon dioxide is frozen out of the atmosphere and fed to a Sabatier reactor along with hydrogen (which, on Mars, would have been brought from Earth). In the Sabatier reactor, these feedstocks are converted to methane and water. The water is condensed and electrolyzed to oxygen (which is liquefied) and hydrogen (which is recycled to the Sabatier reactor). The methane is sent to an aromatization reactor, wherein, over a molybdenum-on-zeolite catalyst at a temperature 700 C, it is partially converted into aromatic hydrocarbons (specifically, benzene, toluene, and naphthalene) along with hydrogen. The aromatics are collected by freezing, while unreacted methane and hydrogen are separated by a membrane. Most of the hydrogen is recycled to the Sabatier reactor, while the methane and a small portion of the hydrogen are recycled to the aromatization reactor. The partial recycle of hydrogen to the aromatization reactor greatly increases the catalyst lifetime and eases its regeneration by preventing the formation of graphitic carbon, which could damage the catalyst. (Moreover, if graphitic carbon were allowed to form, it would be necessary to use oxygen to remove it.) Because the aromatics contain only one hydrogen atom per carbon atom, METAMARS produces four times as much propellant from a given amount of hydrogen as does a related process that includes the Sabatier reaction and electrolysis but not aromatization. In the terrestrial version of METAMARS, the Sabatier reactor and electrolyzer would be omitted, while the hydrogen/ methane membrane-separating membrane, the aromatization reactor, and the unreacted-gas-recycling subsystem would be retained. Natural gas would be fed directly to the aromatization reactor. Because natural gas consists of higher hydrocarbons in addition to methane, the aromatization subprocess should be more efficient than it is for methane alone.

Muscatello, Anthony C.↗
NASA NTRSDate not supplied

Microwave Structure Construction Capability Year One Accomplishments

The Microwave Structure Construction Capability (MSCC) element, part of the Moon to Mars Planetary Autonomous Construction Project (MMPACT) was initiated in 2020. MSCC is responsible for creating horizontal and vertical infrastructure on the moon using microwave energy. Microwave energy was selected since it is the only method to volumetrically heat the regolith. All other sintering/melting methods rely on thermal conduction through the very low conductivity surface, resulting in an inefficient process. Advances were achieved in materials characterization and understanding, microwave sintering in vacuum, and microwave design and analyses. Two dielectric property testing systems have been developed at Radiance Technologies and JPL. These will examine dielectric properties at cryogenic temperatures and over a broad frequency range. Permittivity and permeability testing at -60 ̊C in vacuum from 0.05 to 3 GHz has been generated at JPL. Additional modifications will be made to go to -190 ̊C (LN2). Radiance Technologies created a test system to measure dielectric properties at greater than 10 GHz and initiated work on developing a vacuum capable, portable test system to measure dielectric properties of Apollo regolith and simulants from 100 MHz to 18 GHz. These tests are to identify optimal heating frequencies and protocols. During microwave sintering at about 1100 ̊C, volatiles were creating difficulty in achieving a reasonably dense specimen. Due to processing in vacuum and the nature of the lunar regolith, some volatiles and porosity are expected. However, the Earth produced simulants have non-lunar materials in them that create volatiles that aren’t representative of lunar regolith. Therefore, a five month effort was conducted to establish a heat treat method to remove these non-lunar materials. Tests were conducted using TGA mass spectrometry, heating in vacuum and conducting mass spectrometry, dielectric and DTA, Raman, BET, particle size analysis, morphological analysis, carbon and sulfur chemical content determination and microscopy. The process has been scaled-up to 6 kg batch size and undergoing evaluation. A 36 kg batch size is the target for JSC-1A and other limited availability simulants. These calcining protocols will be standard for NASA and beyond. MSCC has also created scalable processes for fabricating synthetic lunar materials. Processes to fabricate Anorthite (plagioclase CaAl2Si2O8), Diopside (pyroxene CaMgSi₂O₆), and Enstatite (pyroxene Mg2Si2O6) have been generated. These materials will enable generation of microwave sintering models to bound various composition ranges anticipated on the Moon, therefore mitigating the need for a precise simulant with respect to location on the Moon. Successful microwave sintering in air using a horn applicator was demonstrated. All previous microwave vacuum sintering in the literature was at small scale and in a contained enclosure thus taking advantage of reflections. This is the first to use a lunar like microwave applicator to sinter ceramic in a bed as it would be done on the Moon. Small scale and inert sintering were conducted to assist in developing protocols with quicker turnaround times than larger scale testing. Testing has anchored thermal analysis predicting heat flow in vacuum during microwave sintering. Thermal conductivity testing was also initiated. Microwave coupling to the regolith has been modeled by multiple organizations and with different software packages. At least six horn designs and applicator configurations for both magnetron and solid state sources are being examined. Optimal simulant container designs for microwaves have also been generated. The power and electronics design for the solid state microwave system has been initiated. Concept designs for a lander based microwave sintering have been evaluated.

microwave↗
DOE OSTI2020

Development of neural network force fields for corrosion studies

To fully understand the chemistry and physics of corrosion, novel methods of simulation must be developed. One approach is designing machine learning (ML) algorithms integrated with density functional theory to develop adaptive force fields to gain insight into corrosion behavior namely at the surface of metal oxides. Current methods of modeling corrosion are slow due to the computational cost of resolving both reaction mechanics and mass transport processes. Machine learning methods can be implemented to obtain structure-activity relationships at both the molecular and bulk scale while still retaining the accuracy of density functional theory (DFT) and significantly decreasing the time needed for simulations of complex chemical processes in the various environments of corrosion. Multiscale models are needed for corrosion studies to fully understand its processes not only at the atomic length scale (chemical bonding, energies, and forces), but also at the nano and meso length scales (solid-state physics and material science processes). Current methods of study include DFT, molecular dynamics, and Monte Carlo. The limitation of DFT is that only a small number of atoms or molecules can be simulated at that level of theory. Density functional theory is used to study the electronic structure of atoms and molecules, and calculate the force component of each atom. However, these calculations are limited to about 1000 atoms. Custom periodic boundary conditions (PBC) can be used to describe the various environments and defects that affect the atomic forces to produce a large data set from which a training set can be derived. Machine learning can be utilized to overcome the barrier of modeling macroscopic and multi-scale processes from ab initio calculations through the development of adaptive force fields. Local environments determine the atomic forces of a given system, therefore adaptive force fields must be created to produce reliable quantum mechanical calculations. This can be achieved by developing a learning algorithm that uses the mapped atomic forces or fingerprint as an input to produce energies and magnetic moments as output. A systematic approach was used to begin to build a data set in order to accurately describe the atomic forces in various environments. In Figure 4 below, a simple PBC cell of Fe{sub 2}O{sub 3} was first optimized. A surface optimization was performed next, followed by a hydroxylated surface optimization. Once this calculation has converged, the adsorption of halide species to the hydroxylated surface will be investigated. TensorFlow is an open source platform for machine learning developed by Google. Using a high level application program interface (API) such as Keras allows for building and training ML models easily in a number of different environments and languages. For this project, a neural network was developed within Anaconda in Python. Future Work: Further development of reference data set; Refining neural network and learning algorithm; Fingerprinting atomic environment to enable mapping of atomic force components; Choosing appropriate training set from reference data; Learning from training set and enabling non-linear mapping of training set fingerprints and the atomic forces; Estimation of uncertainty to identify ranges of outside applicability; Testing and analysis of molecular dynamic simulations.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Numerical simulation of the interaction of transport, diffusion and chemical reactions in an urban plume

A model system is presented that takes into account the main physical and chemical processes on the regional scale here in an area of 100x100 sq km. The horizontal gridsize used is 2x2 sq km. For a case study, it is demonstrated how the model system can be used to separate the contributions of the processes advection, turbulent diffusion, and chemical reactions to the diurnal cycle of ozone. In this way, typical features which are visible in observations and are reproduced by the numerical simulations can be interpreted.

Vogel, Bernhard↗
DOE OSTI2024

High-speed X-ray imaging of droplet-powder interaction in binder jet additive manufacturing

Binder jetting (BJ) is an additive manufacturing process that uses a powder feedstock in a layer wise process to print parts by selectively depositing a liquid binder into the powder bed using inkjet technology. This study presents findings from high-speed synchrotron imaging of binder droplet-interaction during the BJ printing process. A custom laboratory-scale BJ test platform was used for testing which enabled control of relevant process parameters including powder material, print geometry, spacing between droplets, powder bed density, and powder moisture content. Powder ejection was observed above the powder bed surface and powder relocation due to droplet impact was observed below the powder bed surface. Powder relocation was observed to be sensitive to powder material, powder bed density, powder bed moisture, droplet spacing, and print geometry. Increasing powder bed density was found to increase particle ejection velocity but reduce the total number of particles ejected. Process parameters that increase binder / moisture content in the powder bed were found to reduce powder ejection. The number of ejected powder particles was reduced for lower droplet spacings. Both powder ejection and powder relocation below the powder bed were reduced by treating the surface of the powder bed with a water/triethylene glycol (TEG) mixture before printing. In conclusion, results from this study help to build understanding of the physical mechanisms in the BJ printing process that may contribute to formation of defects observed in final parts.

36 MATERIALS SCIENCE↗