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DOE OSTI2023

Shadow molecular dynamics and atomic cluster expansions for flexible charge models

A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential, including the atomic electronegativities and the charge-independent short-range part of the potential and force terms, are modeled by the linear atomic cluster expansion (ACE), which provides a computationally efficient alternative to many machine learning methods. The shadow molecular dynamics scheme is based on extended Lagrangian (XL) Born-Oppenheimer molecular dynamics (BOMD) [Eur. Phys. J. B 94, 164 (2021)]. XL-BOMD provides a stable dynamics, while avoiding the costly computational overhead associated with solving an all-to-all system of equations, which normally is required to determine the relaxed electronic ground state prior to each force evaluation. To demonstrate the proposed shadow molecular dynamics scheme for flexible charge models using the atomic cluster expansion, we emulate the dynamics generated from self-consistent charge density functional tight-binding (SCC-DFTB) theory using a second-order charge equilibration (QEq) model. The charge-independent potentials and electronegativities of the QEq model are trained for a supercell of uranium oxide (UO2) and a molecular system of liquid water. The combined ACE + XL-QEq dynamics are stable over a wide range of temperatures both for the oxide and the molecular systems, and provide a precise sampling of the Born-Oppenheimer potential energy surfaces. Accurate ground Coulomb energies are produced by the ACE-based electronegativity model during an NVE simulation of UO 2 , predicted to be within 1 meV of those from SCC-DFTB on average during comparable simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Representing the Future Role of Hydropower and Pumped Storage Hydropower (PSH) in Electricity Planning Tools

Existing tools for long-term electric sector planning struggle to represent hydropower's nuanced site-specific technical and operating characteristics, which depend on technical specifications as well as water management practices and regulations. As a result, long-term planning models and tools insufficiently characterize hydropower value and incentives, and they cannot fully represent the role hydropower can play in a future electricity system that could include a high penetration of variable wind and solar generation, battery storage, and other low-carbon technologies. This presentation demonstrates the culmination of a multi-year effort to enhance hydropower representations in electricity planning models at the National Renewable Energy Laboratory (NREL), as part of the U.S. Department of Energy (USDOE) HydroWIRES Initiative. New modeling techniques are demonstrated using the NREL Regional Energy Deployment System (ReEDS), an open-access electric sector capacity expansion model used extensively in a wide range of technology deployment and integration analysis, including the 2016 USDOE Hydropower Vision. ReEDS uses a least-cost optimization approach to understand investment and operation of electricity generation, storage, and transmission technologies under future scenarios of electricity technology innovation, demand, policy, and other sectoral drivers. ReEDS was modified to better represent value and opportunities for both pumped storage hydropower (PSH) and hydropower systems without pumping. We incorporated a new national closed-loop PSH resource and cost assessment to explore new PSH deployment opportunities and added plant-level data to better represent the existing PSH fleet. New upgrade pathways enable opportunities for enhanced hydropower flexibility by adding pumps, upgrading dispatchability, increasing capacity, or increasing energy availability. The model was also modified to better represent the value of long-duration energy storage beyond diurnal time scales, allowing both hydropower and PSH to better balance energy supply and demand variations in high-renewable systems. These new features are demonstrated under reference and high-renewable futures and a range of sensitivity scenarios to understand which hydropower and PSH deployment and upgrade opportunities are the most attractive. These scenarios indicate potential for new closed-loop PSH deployment and for hydropower flexibility improvements to have important impacts on long-term electricity system emissions and economic outcomes. Increasing flexibility of the existing hydropower fleet can reduce the need to invest in new flexible grid technologies and help achieve decarbonization goals. Systems with sufficient energy storage could also be valuable for balancing seasonal differences in renewable energy availability, particularly from solar energy. The methods developed for ReEDS and subsequent scenario results reveal important considerations for future hydropower and grid system planning, and all data and code is freely available in a public code repository for use throughout the hydropower industry.

capacity expansion↗

DOE OSTI2023

Nuclear's Role in the U.S. Electricity System: A Multi-Model Inter-Comparison Analysis

A variety of US electric power sector capacity expansion models are used by decision makers and analysts to evaluate competition among generation, transmission, and storage technologies to meeting the demands of the system. CEMs use least-cost optimization to identify optimal portfolios of investments capable of satisfying all specified requirements. While CEMs are a useful tool to inform pathways to meet future needs, projections can differ significantly between tools for apparently similar scenario assumptions. Differences in model structure, scope, and input assumption contribute to this issue. This work compares model response with harmonization between four modeling teams on issues significant to the representation and development of nuclear energy.

capacity expansion model↗

DOE OSTI2023

Insights on Nuclear Energy from Long-Term System Models: Inter-Model Comparison Results

capacity expansion model↗

NASA NTRS2006

A low cost imaging displacement measurement system for spacecraft thermal vacuum testing

A low cost imaging displacement technique suitable for use in thermal vacuum testing was built and tested during thermal vacuum testing of the space infrared telescope facility (SIRTF, later renamed Spitzer infrared telescope facility). The problem was to measure the relative displacement of different portions of the spacecraft due to thermal expansion or contraction. Standard displacement measuring instrumentation could not be used because of the widely varying temperatures on the spacecraft and for fear of invalidating the thermal vacuum testing. The imaging system was conceived, designed, purchased, and installed in approximately 2 months at very low cost. The system performed beyond expectations proving that sub millimeter displacements could be measured from over 2 meters away. Using commercial optics it was possible to make displacement measurements down to 10 (mu)m. An automated image processing tool was used to process the data, which not only speeded up data reduction, but showed that velocities and accelerations could also be measured. Details of the design and capabilities of the system are discussed along with the results of the test on the observatory. Several images from the actual test are presented.

thermal vacuum↗

NASA NTRS2000

Magnetic Flux Compression Concept for Nuclear Pulse Propulsion and Power

The desire for fast, efficient interplanetary transport requires propulsion systems having short acceleration times and very high specific impulse attributes. Unfortunately, most highly efficient propulsion systems which are within the capabilities of present day technologies are either very heavy or yield very low impulse such that the acceleration time to final velocity is too long to be of lasting interest, One exception, the nuclear thermal thruster, could achieve the desired acceleration but it would require inordinately large mass ratios to reach the range of desired final velocities. An alternative approach, among several competing concepts that are beyond our modern technical capabilities, is a pulsed thermonuclear device utilizing microfusion detonations. In this paper, we examine the feasibility of an innovative magnetic flux compression concept for utilizing microfusion detonations, assuming that such low yield nuclear bursts can be realized in practice. In this concept, a magnetic field is compressed between an expanding detonation driven diamagnetic plasma and a stationary structure formed from a high temperature superconductor (HTSC). In general, we are interested in accomplishing two important functions: (1) collimation of a hot diamagnetic plasma for direct thrust production; and (2) pulse power generation for dense plasma ignition. For the purposes of this research, it is assumed that rnicrofusion detonation technology may become available within a few decades, and that this approach could capitalize on recent advances in inertial confinement fusion ICF) technologies including magnetized target concepts and antimatter initiated nuclear detonations. The charged particle expansion velocity in these detonations can be on the order of 10 (exp 6)- 10 (exp 7) meters per second, and, if effectively collimated by a magnetic nozzle, can yield the Isp and the acceleration levels needed for practical interplanetary spaceflight. The ability to ignite pure fusion micro-bursts with reasonable levels of input energy is an equally challenging scientific problem. It remains to be seen, however, whether an effective ignition driver can be developed which meets the requirements for practical spaceflight application (namely high power density, compactness, low weight, and low cost). In this paper, system level performance and design issues are examined including generator performance, magnetic flux compression processes, magnetic diffusion processes, high temperature superconductor (HTSC) material properties, plasmadynamic processes, detonation plasma expansion processes, magnetohydrodynamic instabilities, magnetic nozzle performance, and thrust production performance. Representative generator performance calculations based on a simplified skin layer formulation are presented as well as the results of exploratory small-scale laboratory experiments on magnetic flux diffusion in HTSC materials. In addition, planned follow-on scientific feasibility experiments are described which utilize high explosive detonations and high energy gas discharges to simulate the plasma conditions associated with thermonuclear micro-detonations.

Litchford, Ronald J.↗

DOE OSTI2024

Accelerating Multivariate Functional Approximation Computation with Domain Decomposition Techniques⋆

Modeling large datasets through Multivariate Functional Approximations (MFA) provide an elegant way to handle many visualization and scientific analysis workflows. The process necessitates scalable data partitioning methods to compute MFA representations efficiently without compromising the accuracy or continuity of the reconstructed solution. We propose a domain -decomposed method for computing the MFA with B -spline bases, which reduces the total work per task and uses a restricted Additive Schwarz (RAS) method to converge the control point data degrees -of -freedom along subdomain boundaries. We provide an in-depth analysis of the parallel approach with domain decomposition solvers, aiming to minimize local subdomain error residuals and recover high -order continuity at subdomain interfaces with appropriate choices of knot overlaps. The communication cost, determined by the overlap regions in the RAS implementation, is optimized to recover the numerical error profile of the single subdomain case. Our proposed method stands in contrast to previous methods, which typically only recover either C 0 or at best C 1 continuity for arbitrary B -spline degree expansions, or those that require post -processing to blend discontinuities in the reconstructed data. We demonstrate the effectiveness of our approach using analytical and real -world datasets in 1D, 2D, and 3D through both strong and weak scaling studies. The performance results indicate that the overall cost of computing the approximation is directly proportional to the underlying nearest -neighbor communication implementation, and is only weakly dependent on the overlap region size that determines the size of the messages. This finding underscores the efficiency and scalability of our proposed method, making it a promising solution for handling large datasets in scientific workflows.

additive Schwarz solvers↗

NASA NTRS1979

Multiple speed expandable bit synchronizer

A multiple speed bit synchronizer was designed for installation in an inertial navigation system data decoder to extract non-return-to-zero level data and clock signal from biphase level data. The circuit automatically senses one of four pre-determined biphase data rates and synchronizes the proper clock rate to the data. Through a simple expansion of the basic design, synchronization of more than four binarily related data rates can be accomplished. The design provides an easily adaptable, low cost, low power alternative to external bit synchronizers with additional savings in size and weight.

Bundinger, J. M.↗

NASA NTRS1986

The case for Mars: Concept development for a Mars research station

A program to establish a permanent scientific research base on Mars is described. A Mars base as the much needed long-term focus for the space program is presented. A permanent base was chosen rather than the more conventional concept of a series of individual missions to different sites because the permanent base offers much greater scientific return plus greater crew safety and the potential for eventual growth into a settlement. The Mars base will strive for self-sufficiency and autonomy from Earth. Martian resources will be used to provide life support materials and consumables. The Martian atmosphere will provide a convenient source of volatiles: CO2, N2, and water. Rocket propellant (for returning vehicles), fuels, breathable air, and fertilizers will be manufactured from Mars air. Food will be grown on Mars using Martian materials as plant nutrients. A permanent human presence will be maintained on Mars beginning with the first manned landing via a strategy of crew overlap. This permanent presence will ensure safety and reliability of systems through continuous tending, maintenance, and expansion of the base's equipment and systems. A permanent base will allow the development of a substantial facility on Mars for the same cost (in terms of Earth departure mass) as a series of temporary camps. A base equipped with surface rovers, airplanes, and the ability to manufacture consumables and return propellant will allow far more extensive planetary exploration over a given period of years than would approaches featuring a series of short exploration missions such as the Apollo Moon program.

Welch, S. M.↗

NASA NTRS1986

The case for Mars concept

The Case for Mars workshops conducted in 1984 dealt with a program to establish a permanent scientific research base at Mars. The participants, viewed a Mars base as the much needed long-term focus for the space program. A permanent base was chosen rather than the more conventional concept of a series of individual missions to different sites became the permanent base offers much greater scientific return plus greater crew safety and the potential for growth into a true colony. This paper summarizes the results of the workshops. The Mars base will strive for self-sufficiency and autonomy from Earth. Martian resources will be used to provide life support materials and consumables. The Martian atmosphere will provide a convenient source of volatiles: C0 2 , N 2 , and water. Rocket propellant, fuels for surface and air vehicles and possibly power plants, breathable air, and fertilizers will be manufactured from the Mars atmosphere. Food will be grown on Mars using Martian regolith as a growth substrate. A permanent human presence will be maintained on Mars beginning with the first manned landing via a strategy of crew overlap. This permanent presence will ensure safety and reliability of systems through continuous tending, maintenance, and expansion of the base's equipment and systems. A permanent base will allow the development of a substantial facility on Mars for the same cost (in terms of Earth departure mass) as a series of temporary camps. A base equipped with surface rovers, airplanes, and the ability to manufacture consumables and propellant will provide far more extensive planetary exploration over a given period of years than would an Apollo-style approach.

J R French↗

NASA NTRS1991

Space network support for lunar communications

The space network can provide high data rate lunar communications as an alternative or adjunct to an expansion of the deep space network. Use of a space-based system can provide continuous coverage for lunar users and reduce terrestrial communication costs by delivering data directly to a single domestic location. Adapting the space network for lunar communications support would also maximize the use of the existing and planned space network and Space Station infrastructure. Several alternative architectures are evaluated.

Jordan, Michael A.↗

DOE OSTI2026

An On-Demand Electric Transit Case Study of New Rochelle, New York

Here, this article characterizes the performance and ridership patterns of an on-demand transit (ODT) service utilizing lightweight electric vehicles (EVs) in New Rochelle, New York. Ridership sociodemographics, travel patterns (both temporal and spatiotemporal), and energy use from the service were explored using travel and survey data from September 2019 through December 2023. The ODT service was found to be used more by women (nearly 60%) and younger demographics (>65% under the age of 42), with peak use in the middle of the day and a grocery store as a top origin and destination. The service was utilized primarily for short trips (86% under 2 mi), with approximately one-third of riders using the ODT service to connect to a train or bus. The costs associated with fueling/charging were compared for different types of fleet vehicles, and the small, right-sized EVs were found to have annual charging costs that were roughly half of the refueling costs for conventional hybrid vans, and 24 times lower than a fleet of diesel buses. Evaluating the vehicle fleet and mapping current socio-spatial travel demand can inform system performance, guide service area development, and support future planning such as expansion to nearby communities and transit hubs. The findings in this case study suggest that on-demand electric transit may be a significant and growing space for advancing highly valued public mobility services. Public transport interventions that consider right-sized, electric, on-demand vehicles can help improve mobility access and reduce energy use and refueling costs.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Energy storage in combined gas-electric energy transitions models: The case of California

California’s vision for a net-zero future by 2045 relies heavily on variable renewable energy systems. Thus, energy storage - particularly long-duration storage - could play a fundamental role in reliably supplying low-carbon electricity. We study energy storage using the BRIDGES model, a combined gas-electric capacity expansion model for California across multiple investment periods (2025-2045), modeled with progressively decreasing carbon emission targets to a zero emissions by 2045. This least-cost optimization model includes renewable gas production via power-to-gas, long-term storage of energy in gaseous form, electric energy storage such as through batteries and hydrogen storage, and renewable energy generation, all with capacity tracking and investment. Multiple scenarios are evaluated to examine the sensitivity of the optimal storage portfolio to system-level and sector-level parameters. The scenario results show that all electric energy storage systems - which vary in storage duration - are deployed and required in a net-zero California in 2045, amounting to around 75 GW of storage capacity. Lithium ion systems make up approximately 80% of this power capacity and supply most short-run storage needs. Hydrogen storage - in the form of a power-to-gas-to-power system - emerges as a replacement to conventional natural gas storage, comprising most of the total energy storage capacity (~ 4 TWh). This capacity is less than 5% of the current natural gas storage capacity (94 TWh), indicating sufficient room for repurposing part of the gas infrastructure. A demand-side sensitivity analysis proves that higher electricity demand correlates with more builds of Li-ion batteries, while higher industrial heat demand leads to more builds of long-duration storage systems in a net-zero economy. Furthermore, power-to-gas systems satisfy part of the industrial heat demand by locally supplying renewable gas, which overtakes the traditional centralized gas storage and transfers through pipelines, casting significant doubts on the future of the large-scale gas infrastructure.

03 NATURAL GAS↗

DOE OSTI2021

Operating Reserves in ReEDS

This presentation provides an overview of the formulation for operating reserves in the Regional Energy Deployment System (ReEDS), a capacity expansion model. It describes the three reserve products modeled in ReEDS--regulation, spinning (contingency), and flexibility--and highlights recent updates to the modeling approach, including modifications to how storage provides reserves, the constraints on commitment for generators that provide reserves, and the costs for thermal units to provide spinning reserve. The presentation benchmarks operating reserve provision in ReEDS against comparable simulations in PLEXOS, finding that the improved formulation is different but yields results that are holistically similar to those in production cost modeling. In this presentation we also investigate the impact of different reserve options in the model (e.g., allowing wind and solar to provide operating reserves) on the solution. The results thus far indicate that most switches related to operating reserves exert little influence on the outcome on the results. Future work will continue to explore operating reserves in capacity expansion models, particularly for models with different temporal resolution.

14 SOLAR ENERGY↗

DOE OSTI2021

Accelerating Ocean-Based Renewable Energy Educational Opportunities to Achieve a Clean Energy Future

The United Nations has named 2021–2030 the Decade of Ocean Science for Sustainable Development with goals to 'strengthen the international cooperation needed to develop the scientific research and innovative technologies that can connect ocean science with the needs of society' (IOC 2019 The science we need for the ocean we want: the United Nations decade of ocean science for sustainable development (2021–2030) (Paris) p 24). Important actions that have been identified in support of sustainable development goals include capacity-building, training, and education. This includes educational opportunities for ocean-based renewable energy development in support of a healthy planet and ocean. Offshore wind is experiencing rapid development globally and, while the U.S. offshore wind market is still nascent, it is on the brink of exponential growth based on large cost reductions driven largely by European development and technology advances. Growth is also expected in wave and tidal energy with significant opportunities identified for various distributed markets through the Powering the Blue Economy™ initiative, with longer-term implications for expansion at the utility scale (LiVecchi et al 2019 Powering the blue economy; exploring opportunities for marine renewable energy in maritime markets p 207). In order to expedite progress and maximize benefits to the national, state, and local economies, these development actions will require a broad, diverse, and appropriately trained workforce. The ocean-based renewable energy workforce needs engineers and scientists to develop cost-effective technologies, as well as trade and maritime workers to eventually deploy the technologies at scale. In the United States, educational institutions, state governments, and private developers are taking action to understand job skills and capability requirements and to develop educational and training programs to meet offshore workforce needs; most are focused on offshore wind power, with gaining interest in marine energy. This article explores the workforce requirements of the growing ocean-based renewable energy industry and the current state of education and training programs to meet those requirements in order to identify gaps and make recommendations for further workforce development activities and initiatives. An international view needs to be adopted that incorporates the education and skill needs of early-stage marine energy technologies and evolving offshore wind technologies together with more market-ready offshore renewable energy markets. By accelerating educational development opportunities in ocean-based renewable energy, these growing blue economy markets can deliver significant economic and social benefits.

50 EE - Wind and Water Power Program - Water (EE-4↗

NASA NTRSDate not supplied

Small Spacecraft Technologies: The Evolution of CubeSat Spacecraft Platforms

The maturity of small spacecraft technology is indicated by the continued growth in the number of missions, mission complexity, and the expansion of smallsat subsystem capability. The inception of the CubeSat platform has incentivized the space industry to achieve a broad collection of science for less cost, and there is an evolving trend in the overall utilization of the CubeSat platform seen in the last decade. CubeSats’ initial purpose was to serve as a platform to demonstrate specific technologies while also serving as an educational platform for students and professional engineers alike. In the ten years since, CubeSats are being designed for more complex science missions around the Moon, Sun, or to deep space, and the projection for 10 years from now is that CubeSats will be performing more complex deep space missions. The progress of overall small spacecraft technology development is captured in the most recent 2020 Small Spacecraft Technology State-of-the-Art (SoA) report, the objective of which is to assess and provide an overview on the current development status across all subsystem architectures. The SoA report summarizes the results of a variety of surveys covering device performance, capabilities, and flight history, as presented in publicly available literature. The focus of these surveys is on devices or systems that can be commercially procured or appear on a path towards being commercial availability. The work toward the 2020 edition of the SoA report was managed by NASA’s Small Spacecraft Systems Virtual Institute (S3VI) and performed by several contractor staff. The S3VI is jointly funded by NASA’s Space Technology Mission Directorate and Science Mission Directorate.

Small Spacecraft Technologies↗

NASA NTRS2021

The Evolution of CubeSat Spacecraft Platforms

Small Spacecraft Technology↗

NASA NTRSDate not supplied

The Evolution of CubeSat Spacecraft Platforms

The maturity of small spacecraft technology is indicated by the continued growth in the number of missions, mission complexity, and the expansion of smallsat subsystem capability. The inception of the CubeSat platform has incentivized the space industry to achieve a broad collection of science for less cost, and there is an evolving trend in the overall utilization of the CubeSat platform seen in the last decade. The initial purpose of CubeSats’ was to serve as a platform to demonstrate specific technologies while also serving as an educational platform for students and professional engineers alike. In the ten years since, CubeSats have been designed for more complex science missions around the Moon, Sun, or to deep space, and the projection for ten years from now is that CubeSats will be performing more complex deep space missions. The progress of overall small spacecraft technology development is captured in the most recent 2021 Small Spacecraft Technology State-of-the-Art (SoA) report, the objective of which is to assess and provide an overview on the current development status across all subsystem architectures. The SoA report summarizes the results of a variety of surveys covering device performance, capabilities, and flight history, as presented in publicly available literature. The focus of these surveys is on devices or systems that can be commercially procured or appear on a path toward becoming commercially available.

Small Spacecraft Technology↗