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DOE OSTI2022

Generating Sequential PV Deployment Scenarios for High Renewable Distribution Grid Planning

This paper introduces a novel approach for generating solar photovoltaic (PV) plant deployment scenarios for grid integration planning. The approach guarantees consistency among scenarios of the same deployment by ensuring that higher penetration scenarios contain PV units deployed in lower penetration scenarios. It also constrains the size and spatial distribution of the PV plants and considers three placement types. A case study on a real-world distribution system proves that the precepts of scenario consistency, deployment diversity, and placement are met. The study further investigates the impact of the resulting scenarios via a stochastic hosting capacity analysis. Results indicate that the ratio between PV and load sizes, referred to as the nodal PV penetration factor (NPPF), is a key driver of the grid integration impact. By reducing the NPPF from 5 to 2, the maximum hosting capacity increased by at least 112%. The study also reveals that scenarios under random placement can lead to higher hosting capacity values.

ENERGY PLANNING, POLICY, AND ECONOMY,SOLAR ENERGY↗

DOE OSTI2022

Generating Sequential PV Deployment Scenarios for High Renewable Distribution Grid Planning: Preprint

ENERGY PLANNING, POLICY, AND ECONOMY,SOLAR ENERGY↗

DOE OSTI2024

KCl-UCl 3 molten salts investigated by Ab Initio Molecular Dynamics (AIMD) simulations

Ab Initio Molecular Dynamics (AIMD) simulations are performed on molten KCl-UCl3 salt mixtures to determine energies, heat capacities, and densities. The density-dependent energy correction (DFT-dDsC), Grimme et al.'s DFT-D3, and Langreth & Lundqvist (vdW-cx) models are used for dispersion forces and combined with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation potential with a Hubbard U parameter for the 5f electrons of uranium. After validating predictions for the end-member systems to literature data, KCl-UCl 3 mixtures are studied at select temperatures. Densities and energies both deviate from ideal solution behavior, with the maximum deviation occurring around 36% UCl 3 for mixing energies and slightly lower (29% UCl3) for densities. Compared to the NaCl-UCl 3 system, which was previously investigated using the same simulation methodologies, the KCl-UCl 3 density and mixing energy deviations from ideal solution behavior are larger by almost a factor of two. No deviation from ideal solution behavior for heat capacity was observed. The AIMD predictions for mixing energies and densities agree qualitatively with experimental data, though the spread in data obtained from the various dispersion force models utilized, measurements, and empirical estimates makes strong conclusions difficult. The dependence of thermodynamic and thermophysical properties on composition is correlated with the local chemistry of the solution phase, in particular, the tendency of UCl 3 to form network structures.

36 MATERIALS SCIENCE↗

DOE OSTI2024

KCl-UCl 3 molten salts investigated by Ab Initio Molecular Dynamics (AIMD) simulations: A comparative study with three dispersion models

Ab Initio Molecular Dynamics (AIMD) simulations are performed on molten KCl-UCl 3 salt mixtures to determine energies, heat capacities, and densities. The density-dependent energy correction (DFT-dDsC), Grimme et al.’s DFT-D3, and Langreth & Lundqvist (vdW-cx) models are used for dispersion forces and combined with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation potential with a Hubbard U param eter for the 5$f$ electrons of uranium. After validating predictions for the end-member systems to literature data, KCl-UCl 3 mixtures are studied at select temperatures. Densities and energies both deviate from ideal solution behavior, with the maximum deviation occurring around 36% UCl 3 for mixing energies and slightly lower (29% UCl 3 ) for densities. Compared to the NaCl-UCl 3 system, which was previously investigated using the same simulation methodologies, the KCl-UCl 3 density and mixing energy deviations from ideal solution behavior are larger by almost a factor of two. No deviation from ideal solution behavior for heat capacity was observed. The AIMD predictions for mixing energies and densities agree qualitatively with experimental data, though the spread in data obtained from the various dispersion force models utilized, measurements, and empirical estimates makes strong conclusions difficult. The dependence of thermodynamic and thermophysical properties on composition is correlated with the local chemistry of the solution phase, in particular, the tendency of UCl 3 to form network structures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2004

Transforming the NAS: The Next Generation Air Traffic Control System

The next-generation air traffic control system must be designed to safely and efficiently accommodate the large growth of traffic expected in the near future. It should be sufficiently scalable to contend with the factor of 2 or more increase in demand expected by the year 2020. Analysis has shown that the current method of controlling air traffic cannot be scaled up to provide such levels of capacity. Therefore, to achieve a large increase in capacity while also giving pilots increased freedom to optimize their flight trajectories requires a fundamental change in the way air traffic is controlled. The key to achieving a factor of 2 or more increase in airspace capacity is to automate separation monitoring and control and to use an air-ground data link to send trajectories and clearances directly between ground-based and airborne systems. In addition to increasing capacity and offering greater flexibility in the selection of trajectories, this approach also has the potential to increase safety by reducing controller and pilot errors that occur in routine monitoring and voice communication tasks.

Erzberger, Heinz↗

DOE OSTI2019

Effects of composition and morphology on the hydrogen storage properties of transition metal hydrides: Insights from PtPd nanoclusters

Transition metal hydride nanoparticles are promising hydrogen storage materials as they store and release hydrogen at near-ambient conditions. Their storage capacities can be modulated by adjusting their size, shape, morphology, and composition. It is however unclear why these factors influence hydrogen storage properties. Here, we present a first-principles study on six 55-atom PtPd nanoclusters to elucidate the effects of nanoparticle morphology and composition on the hydrogen storage characteristics of small nanoclusters. We employ the cluster expansion methodology to analyze how the spatial distribution and energetics of hydrogen adsorption and absorption evolve as a function of hydrogen loading. Our results reveal that at near-ambient pressures and above, hydrogen is actively stored in both the surface—top sites on Pt, and bridge sites on Pd—and the subsurface. The hydrogen storage capacity is controlled by the binding strength of hydrogen, itself influenced by two factors: i) the interaction energy between hydrogen atoms, which dictates how binding strength varies with increasing loading; and ii) the intrinsic binding affinity of a metal cluster for hydrogen, which dictates the magnitude of the nearly-uniform offsets in binding strength across all hydrogen loadings. Bimetallic clusters with alloyed shells and core-shell morphologies modulate these factors by tuning the distribution of hydrogen binding strengths on the surface and subsurface respectively. We shed light on the factors that affect hydrogen storage in clusters and provide insights for the rational design of metal clusters with maximal hydrogen storage capacities.

08 HYDROGEN↗

DOE OSTI2018

Assessment of bearing capacity of axially loaded monopiles based on centrifuge tests

The monopile has been widely used to support offshore and coastal structures. A series of centrifuge tests has been performed to investigate the bearing capacity of large diameter monopiles in sandy soil. Both static tests and cyclic tests have been conducted for open-ended and close-ended model piles, and the effects of influence factors, such as loading rates, embedment depths, and loading histories are considered. The piles are then loaded by a sequence of compressive-tensile loadings to estimate the tension capacity, from which the shaft friction is derived. The cyclic load tests are performed with five varying load intensities, and the accumulated settlement is assessed. The centrifuge tests indicate that the pile bearing capacity tends to increase with the initial penetration depth, and the stress state of soil greatly influences the pile behavior. The tensile shaft friction is smaller compared to the compression test. The capacities of the piles reduce significantly under the axial cyclic load, and the maximum cyclic load intensity should be limited to 75% of the ultimate bearing capacity. The API design method is used to calibrate with the centrifuge test results. The method overestimates the bearing capacity at larger depths, and a conservative reduction factor is required.

17 WIND ENERGY↗

DOE OSTI2016

Separating the effects of phenology and diffuse radiation on gross primary productivity in winter wheat

Gross primary productivity (GPP) has been reported to increase with the fraction of diffuse solar radiation, for a given total irradiance. The correlation between GPP and diffuse radiation suggests effects of diffuse radiation on canopy light-use efficiency, but potentially confounding effects of vegetation phenology have not been fully explored. We applied several approaches to control for phenology, using 8 years of eddy-covariance measurements of winter wheat in the U.S. Southern Great Plains. The apparent enhancement of daily GPP due to diffuse radiation was reduced from 260% to 75%, after subsampling over the peak growing season or by subtracting a 15 day moving average of GPP, suggesting a role of phenology. The diffuse radiation effect was further reduced to 22% after normalizing GPP by a spectral reflectance index to account for phenological variations in leaf area index LAI and canopy photosynthetic capacity. Canopy photosynthetic capacity covaries with diffuse fraction at a given solar irradiance at this site because both factors are dependent on day of year or solar zenith angle. Using a two-leaf Sun-shaded canopy radiative transfer model, we confirmed that the effects of phenological variations in photosynthetic capacity can appear qualitatively similar to the effects of diffuse radiation on GPP and therefore can be difficult to distinguish using observations. The importance of controlling for phenology when inferring diffuse radiation effects on GPP raises new challenges and opportunities for using radiation measurements to improve carbon cycle models.

58 GEOSCIENCES↗

NASA NTRSDate not supplied

Using Systems Engineering to Develop an Integrated Crew Health and Performance System to Mitigate Risk for Human Exploration Missions

New space exploration missions are currently being designed to take humanity beyond low Earth orbit (LEO) to cis-lunar space, the lunar surface, and eventually to Mars. These missions carry increased risks due to a number of factors, including distance from Earth, exposure to deep space hazards, reduced capacity and ability to resupply and evacuate, and increased communication delays. As distance from Earth grows and mission length increases, a growing proportion of mission risk can be attributed to the “human system.” Almost twenty years ago, the Institute of Medicine in the United States recommended the early and complete integration of the human system into the spacecraft and mission design process to mitigate this increased risk inherent in exploration missions. Exploration missions will require increasing levels of crew self-sufficiency that will challenge the current operational paradigms established in LEO. Enabling progressive Earth independence requires management of the increasingly complex interactions among spacecraft systems and integration of all the data and functions that affect human health and performance into one coordinated system –the Crew Health and Performance (CHP) system. This system is a critical spacecraft system that is analogous to other systems such as propulsion, guidance and navigation, or avionics. Design and integration of the CHP system requires the evidence-based merger of typically disparate disciplines such as medicine, human factors, and life support system design, using systems engineering (SE) practices. SE provides traceability of spacecraft requirements and enables reliable and repeatable trade space analysis of the many competing options for hardware and software to be included in the mission architecture. The approach described here enables spacecraft and mission designers to align the scope of a CHP system with mission specific requirements, decrease risk to the crew, and increase the probability of mission success.

Kerry McGuire↗

NASA NTRS2000

Deconditioning and Reconditioning: Humans in Stressful Environments

Deconditioning is an integrated physiological response of the body to a reduction in metabolic rate; that is, to a reduction in energy use or in exercise level. While it may involve assumption of a horizontal body position, it certainly perturbs bodily homeostasis - at least temporarily. The reduction in physical activity that causes deconditioning is often associated with an increase in the time spent, for whatever reason, in a sitting or horizontal position. As a result, orthostatic factors may also contribute to the deconditioning mechanism. The word decondition may be defined as "1: to cause extinction of (a conditioned response) 2: to cause to lose physical fitness". This definition implies that psychological/emotional factors may accompany physical deconditioning, and it is this interpretation of the word that is used throughout this volume. It is apparent that deconditioning plays a major role in the mechanism of the general adaptive (homeostatic) response that is initiated by exposure to prolonged bed rest (BR). And the total homeostatic response to BR involves more than deconditioning per se. For example, it has been shown that the restoration of plasma volume and maximal work capacity after 4 weeks of BR deconditioning left other bodily functions (submaximal exercise oxygen uptake and cardiac output, leg proprioception and posterior leg muscle thickness and volume, head-up tilt tolerance, and sleep quality) functioning at decreased levels. The precise effect of deconditioning on BR homeostasis is difficult to determine, because the fundamental interactive neuro-endocrine-immune control networks that facilitate conditioning and deconditioning also act to maintain basic wholebody homeostasis. For example, is the mechanism of BR-induced deconditioning independent of the mechanism that provokes concomitant orthostatic intolerance; that is, fainting? Assumption of the recumbent body position for prolonged periods of time, results in a new adaptive-homeostatic state. This state occurs in response to the mutually interactive effects of the change in bodily position (hydrostatic pressure), to the virtual elimination of longitudinal pressure on the bones, to the increased confinement with possible reduction in total daily energy (exercise) expenditure, to the reorientation of stimuli within the vestibular organs, and (often) to altered socio-psychological conditions. The exercise-training (reconditioning) syndrome affects total body homeostasis by facilitating increases in work capacity and endurance, whereas deconditioning decreases physical performance. There are many interrelated factors that influence the control parameters that seek to maintain the adaptive conditioning-deconditioning syndrome. These control parameters can be better elucidated by subjecting otherwise healthy ambulatory people to various stresses, such as exercise training and prolonged spaceflight, bed rest, water immersion, hyperbaria, and isolation and confinement. Changes in control parameters will be manifested in muscle function, orthostatic tolerance, cardiorespiratory responses, musculo-skeletal systems, free-radical processes, and body thermoregulation with overarching effects on the subjects' psycho-sociological states. A discussion of these factors and the control parameters constitutes the substance of this volume. Special emphasis is placed on delineating practical applications of the findings that will be of special interest to physicians, nurses, and other health-care workers.

Greenleaf, John E.↗

DOE OSTI2026

The Influence of Mesoscale Particle Structure on the Electrode Degradation and Resultant Electrochemistry of Lithium Ion Cells With Nickel Rich Lithium Nickel Manganese Cobalt Oxide Positive Electrodes

Nickel-rich lithium nickel manganese cobalt oxide, NMC (LiNi x Mn y Co z O 2 ), materials are desirable positive electrodes in lithium ion batteries, providing high capacity and energy density. The mesoscale structure of NMC materials is commonly a polycrystalline aggregate, providing opportunity for short lithium ion transport distance of the small primary particles, yet facile material handling due to the larger secondary particles. On (de)lithiation the NMC unit cell changes volume, where the anisotropic strain can result in secondary particle fracture. This secondary particle fracture process during cycling has been associated with several degradation modes of NMC materials in LIBs. In this work, a milling process was determined whereby the secondary particles could be pre-fractured with retention of the parent primary particle crystallographic structure, crystallite size, and morphology, providing the ability to unambiguously determine the influence of NMC secondary particle size and mesostructure on resultant functional behavior. The bulk and interfacial properties and electrochemistry of as-received commercially obtained polycrystal NMC811 (LiNi 0.8 Mn 0.1 Co 0.1 O 2 , PC NMC) and its milled MPC NMC counterpart were compared. The smaller secondary particle size, higher surface area MPC NMC was found to result in 1) greater cathode tortuosity, 2) reduced surface Ni on the cycled MPC cathodes consistent with surface reconstruction, and 3) increased Ni deposition on the anodes from cathode-anode crosstalk. These factors manifested in unfavorable electrochemical behavior of MPC with lower functional capacity at both 1C and C/10 rates and higher impedance over extended moderate voltage (dis)charge cycling.

36 MATERIALS SCIENCE↗

NASA NTRS1988

Photovoltaics for high capacity space power systems

The anticipated energy requirements of future space missions will grow by factors approaching 100 or more, particularly as a permanent manned presence is established in space. The advances that can be expected in solar array performance and lifetime, when coupled with advanced, high energy density storage batteries and/or fuel cells, will continue to make photovoltaic energy conversion a viable power generating option for the large systems of the future. The specific technologies required to satisfy any particular set of power requirements will vary from mission to mission. Nonetheless, in almost all cases the technology push will be toward lighter weight and higher efficiency, whether of solar arrays or storage devices. This paper will describe the content and direction of the current NASA program in space photovoltaic technology. The paper will also discuss projected system level capabilities of photovoltaic power systems in the context of some of the new mission opportunities under study by NASA, such as a manned lunar base, and a manned visit to Mars.

Flood, Dennis J.↗

NASA NTRS1988

Photovoltaics for high capacity space power systems

The anticipated energy requirements of future space missions will grow by factors approaching 100 or more, particularly as a permanent manned presence is established in space. The advances that can be expected in solar array performance and lifetime, when coupled with advanced, high energy density storage batteries and/or fuel cells, will continue to make photovoltaic energy conversion a viable power generating option for the large systems of the future. The specific technologies required to satisfy any particular set of power requirements will vary from mission to mission. Nonetheless, in almost all cases the technology push will be toward lighter weight and higher efficiency, whether of solar arrays of storage devices. This paper will describe the content and direction of the current NASA program in space photovoltaic technology. The paper will also discuss projected system level capabilities of photovoltaic power systems in the context of some of the new mission opportunities under study by NASA, such as a manned lunar base, and a manned visit to Mars.

Flood, Dennis J.↗

DOE OSTI2018

Heterogeneity of adult masseter muscle satellite cells with cardiomyocyte differentiation potential

Highlights: • Sca1{sup +} MMSCs with cardiogenic signature originate from mesodermal progenitors. • Sca1{sup -} MMSCs maintain skeletal myogenic capacity. • Sca1{sup +} MMSCs can be stably converted into CMs using growth factors. Although resident cardiac stem cells have been reported, regeneration of functional cardiomyocytes (CMs) remains a challenge. The present study identifies an alternative progenitor source for CM regeneration without the need for genetic manipulation or invasive heart biopsy procedures. Unlike limb skeletal muscles, masseter muscles (MM) in the mouse head are developed from Nkx2–5 mesodermal progenitors. Adult masseter muscle satellite cells (MMSCs) display heterogeneity in developmental origin and cell phenotypes. The heterogeneous MMSCs that can be characterized by cell sorting based on stem cell antigen-1 (Sca1) show different lineage potential. While cardiogenic potential is preserved in Sca1{sup +} MMSCs as shown by expression of cardiac progenitor genes (including Nkx2–5), skeletal myogenic capacity is maintained in Sca1{sup -} MMSCs with Pax7 expression. Sca1{sup +} MMSC-derived beating cells express cardiac genes and exhibit CM-like morphology. Electrophysiological properties of MMSC-derived CMs are demonstrated by calcium transients and action potentials. These findings show that MMSCs could serve as a novel cell source for cardiomyocyte replacement.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

CO 2 storage in depleted oil and gas fields in the Gulf of Mexico

Depleted oil and gas reservoirs are one of the prime-candidate formations for geologic CO 2 storage. Although both the geological structure and the physical properties of most of them have been extensively studied and characterized, there is limited data on the assessment of the CO 2 storage capacity, especially in the offshore fields. The purpose of this study is to develop a high-level quantitative assessment of the CO 2 volume that can be stored in depleted oil and gas fields in the Federal offshore regions of the Gulf of Mexico (GOM), both on a field-by-field and on a reservoir-by-reservoir basis. In this study, we simulated CO 2 storage in 461 of the depleted oil and gas reservoirs (73 fields) among 3514 reservoirs (675 fields) in the GOM (2013 BOEM Reserves database). Based on the simulation results, we improved the Department of Energy (DOE) CO 2 Storage Resource Estimate Equation to make more refined and accurate estimates of storable CO 2 volumes. Newly revised efficiency factor (ERoil/gas) correlates better with hydrocarbon recovery factor (HCRF), which is found to be a strong indicator of the CO 2 storage capacity of the reservoir. The higher HCRF results in higher ERoil/gas. The further investigations resulted in an improved, material balance-based correlation—which is called the Production-CO 2 Storage Correlation—between cumulative production (free gas, oil and water) at reservoir conditions and CO 2 storage volume at standard conditions. This relationship, which is unique for all three types of reservoirs (gas, oil and combination), allows for making direct estimates of CO 2 storage volume using only existing production data. Application of these correlations to all of the depleted fields (3514 reservoirs) yields CO 2 storage capacities of 4748 MMtons, and the CO 2 storage capacity in all 1295 depleted and active fields (13,289 reservoirs) in the GOM calculated to be 21.57 Billion tons. If a 5000 psia surface injection pressure constraint was applied, these volumes would be reduced to 4075 MMtons for all depleted fields only and to 15.80 Billion tons for all depleted and active fields in the GOM. Therefore, the production-CO 2 storage correlations can be used to make more accurate CO 2 storage volume estimates in all onshore and offshore depleted oil and gas fields.

03 NATURAL GAS↗

DOE OSTI2017

Influence of site and soil properties on the DRIFT spectra of northern cold-region soils [Influence of site and soil properties on the mid-infrared spectra of northern cold-region soils]

Here, we investigated the influence of site characteristics and soil properties on the chemical composition of organic matter in soils collected from a latitudinal transect across Alaska through analysis of diffuse reflectance Fourier transform mid infrared (MidIR) spectra of bulk soils. The study included 119 soil samples collected from 28 sites including tundra, boreal forest, and grassland ecosystems. Organic, mineral, and cryoturbated soil horizons, both seasonally and perennially frozen, from a variety of depths and edaphic conditions were examined. The amount and chemical composition of organic matter as well as site and soil properties exerted a strong influence on the MidIR spectra. The spectra were highly sensitive to the extent of organic matter decomposition, enabling the ordination of Oi, Oe and Oa organic horizons. Differences in absorbance intensity for several spectral bands indicated that Oi horizons contained greater abundance of relatively fresh residues, phenolic-OH compounds, aliphatic compounds (waxes, lipids and fats), and carbohydrates. In contrast, Oa horizons had a greater presence of amide groups (possibly from microbial residues), aromatics, C=C bonds, carboxylates and carboxylic acids. Another significant factor differentiating these horizons was the incorporation of clays and silicates into the decomposing organic matter of Oa horizons. Calculated height peak ratios showed a clear trend to greater decomposition among Oi, Oe and Oa. The MidIR spectra were related to many site/soil attributes including land cover type, parent material, and associated factors, such as permafrost presence/absence, soil drainage, horizon depth, bulk density, cation exchange capacity, and pH. Single MidIR spectral bands were identified that might be used in future studies to quickly estimate the organic and inorganic carbon, total nitrogen, and carbon:nitrogen ratios of soils from northern latitudes. Lastly, our results demonstrate that the information contained in MidIR spectra of bulk soil integrates the quantity and chemical composition of soil organic matter with soil forming factors and highlights the potential for using this information to assess the degradation state of organic matter stored in northern cold-region soils.

58 GEOSCIENCES↗

NASA NTRS1983

Expected cycle life vs. depth of discharge relationships of well-behaved single cells and cell strings

The present investigation is concerned with the factors which might influence the cycle life vs. depth of discharge relationship, taking into account the rate of loss of cell capacity, the amount of excess capacity built into the cells, and the penalty in capacity loss resulting from the use of deep depths of discharge. 'First principles' are used to develop a cell life model for somewhat arbitrary conditions. This model is then used to estimate the cycle life vs. depth of discharge relationships for 'well behaved' cells. The stochastic variations associated with groupings of single cells are then introduced to the battery pack cycle life model. The term 'well behaved' cell is used to describe a single cell which does not suffer any abrupt failure mode during the course of its operation. It gradually loses capacity for any number of the usual reasons at a rate which is the product of the fractional depth of discharge and a factor which is characteristic of the cell under consideration.

Thaller, L. H.↗

DOE OSTI2018

Fractal nature structure reconstruction method in designing microstructure properties

Highlights: • Structure and material’s properties, within the material’s consolidation triad: Synthesis – Structure – Properties. • The grain prediction methods is based on the measurements of the solid Euclidean geometric fractal characteristics. • The intergranular contacts inside the BaTiO3 -ceramic are responsible for intergranular capacities. • The inner complex geometry of intergrain contacts imposes fractal correction factor for permeability. - Abstract: In the process of predicting materials properties, it is necessary to predict microstructures. This is important for ceramic materials, for the purpose of miniaturization and for a higher level of integration. Although the method of material structure reconstruction is for the first time used on BaTiO{sub 3}-ceramics by these authors, it can also be used for silicate, refractory and other ceramics, and, for any powder-based material. The reconstruction is based on the grain perimeter fractal analysis and the Richardson method. The main contribution of this paper is establishing the relationship between the electronic properties of BaTiO{sub 3}-ceramics and its microstructural fractal nature. Similar relations can be used for any ceramics or even any materials. The samples consolidation includes both powder pressing (cold sintering phase) and sintering in a furnace (hot sintering phase). The fractal nature characterization has a very important role from the powder phase up to the final microstructure, through which structures it directly impacts electro-physical and other ceramics properties. Thereby, the new possibilities in the microstructure characterization applications are directly introduced to an engineering system, providing the new solutions related to computer aided support. This creates new industrial production and application possibilities, especially in the process of ceramics material consolidation, now based on microstructural properties, which is providing a basis for “fractal electronics’’ development.

36 MATERIALS SCIENCE↗