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DOE OSTI2024

Reversible Surface Energy Storage in Molecular-Scale Porous Materials

Forcible wetting of hydrophobic pores represents a viable method for energy storage in the form of interfacial energy. The energy used to fill the pores can be recovered as pressure–volume work upon decompression. For efficient recovery, the expulsion pressure should not be significantly lower than the pressure required for infiltration. Hysteresis of the wetting/drying cycle associated with the kinetic barrier to liquid expulsion results in energy dissipation and reduced storage efficiency. In the present work, we use open ensemble (Grand Canonical) Monte Carlo simulations to study the improvement of energy recovery with decreasing diameters of planar pores. Near-complete reversibility is achieved at pore widths barely accommodating a monolayer of the liquid, thus minimizing the area of the liquid/gas interface during the cavitation process. At the same time, these conditions lead to a steep increase in the infiltration pressure required to overcome steric wall/water repulsion in a tight confinement and a considerable reduction in the translational entropy of confined molecules. In principle, similar effects can be expected when increasing the size of the liquid particles without altering the absorbent porosity. While the latter approach is easier to follow in laboratory work, we discuss the advantages of reducing the pore diameter, which reduces the cycling hysteresis while simultaneously improving the stored-energy density in the material.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Mechanism-Based Energy Regularization in Computational Modeling of Quasibrittle Fracture

Abstract Quasibrittle materials are featured by a strain-softening constitutive behavior under many loading scenarios, which could eventually lead to localization instability. It has long been known that strain localization would result in spurious mesh sensitivity in finite element (FE) simulations. Previous studies have shown that, for the case of fully localized damage, the mesh sensitivity can be mitigated through energy regularization of the material constitutive law. However, depending on the loading configuration and structural geometry, quasibrittle structures could exhibit a complex damage process, which involves both localized and diffused damage patterns at different stages of loading. This study presents a generalized energy regularization method that considers the spatial and temporal evolution of damage pattern. The method introduces a localization parameter, which describes the local damage pattern. The localization parameter governs the energy regularization of the constitutive model, which captures the transition from diffused to localized damage during the failure process. The method is cast into an isotropic damage model, and is further extended to rate-dependent behavior. The energy regularization scheme is directly incorporated into the kinetics of damage growth. The model is applied to simulate static and dynamic failures of ceramic specimens. It is shown that the present model is able to effectively mitigate the spurious mesh sensitivity in FE simulations of both types of failure. The present analysis demonstrates the essential role of mechanism-based energy regularization of constitutive relation in FE simulations of quasibrittle fracture.

Mechanics↗

DOE OSTI2024

Distance Estimate Method for Asymptotic Giant Branch Stars Using Infrared Spectral Energy Distributions

We present a method to estimate distances to asymptotic giant branch (AGB) stars in the Galaxy, using spectral energy distributions (SEDs) in the near- and mid-infrared. By assuming that a given set of source properties (initial mass, stellar temperature, composition, and evolutionary stage) will provide a typical SED shape and brightness, sources are color matched to a distance-calibrated template and thereafter scaled to extract the distance. The method is tested by comparing the distances obtained to those estimated from very long baseline interferometry or Gaia parallax measurements, yielding a strong correlation in both cases. Additional templates are formed by constructing a source sample likely to be close to the Galactic center, and thus with a common, typical distance for calibration of the templates. These first results provide statistical distance estimates to a set of almost 15,000 Milky Way AGB stars belonging to the Bulge Asymmetries and Dynamical Evolution (BAaDE) survey, with typical distance errors of ±35%. With these statistical distances, a map of the intermediate-age population of stars traced by AGBs is formed, and a clear bar structure can be discerned, consistent with the previously reported inclination angle of 30° to the GC–Sun direction vector. These results motivate deeper studies of the AGB population to tease out the intermediate-age stellar distribution throughout the Galaxy, as well as determining statistical properties of the AGB population luminosity and mass-loss-rate distributions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Packetized energy management control systems and methods of using the same

Aspects of the present disclosure include anonymous, asynchronous, and randomized control schemes for distributed energy resources (DERs). Such control schemes may include packetized energy management (PEM) control schemes for managing DERs that may provide near-optimal tracking performance under imperfect information and consumer quality of service (QoS) constraints.

Frolik, Jeffrey↗

DOE OSTI2021

Preliminary Component Design and Cost Estimation of a Novel Electric-Thermal Energy Storage System Using Solid Particles

Energy storage will become indispensable to complement the uncertainty of intermittent renewable resources and to firm the electricity supply as renewable power generation becomes the mainstream new-built energy source and fossil fuel power plants are phased out to meet carbon-neutral utility targets. Current energy storage methods based on pumped storage hydropower or batteries have many limitations. Thermal energy storage (TES) has unique advantages in scale and siting flexibility to provide grid-scale storage capacity. A particle-based TES system is projected to have promising cost and performance characteristics to meet the future growing energy storage needs. This paper introduces the system and components required for particle TES to become technically and economically competitive. The system integrates electric particle heaters, particle TES within insulated concrete silos, and an efficient air-Brayton combined-cycle power system to provide power for storage durations up to several days via low-cost, high-performance storage cycles. Design specifications and cost estimation of major components in a commercial-scale system are presented in this paper. A techno-economic analysis based on preliminary component designs and performance indicates that particle TES integrated with an air-Brayton combined-cycle power system has a path to achieve the targeted levelized cost of storage of 5 ¢/kWh-cycle at a round-trip efficiency of 50% when taking low-cost energy-specific components and leveraging basic assets from existing thermal power plants. The cost model provides insights for further development and economic potentials for long-duration energy storage.

14 SOLAR ENERGY↗

DOE OSTI2021

Economic Analysis of an Electric Thermal Energy Storage System Using Solid Particles for Grid Electricity Storage

As renewable power generation becomes the mainstream new-built energy source, energy storage will become an indispensable need to complement the uncertainty of renewable resources to firm the power supply. When phasing out fossil-fuel power plants to meet the carbon neutral utility target in the midcentury around the world, large capacity of energy storage will be needed to provide reliable grid power. The renewable power integration with storage can support future carbon-free utility and has several significant impacts including increasing the value of renewable generation to the grid, improving the peak-load response, and balancing the electricity supply and demand. Long-duration energy storage (10–100 hours duration) can potentially complement the reduction of fossil-fuel baseload generation that otherwise would risk grid security when a large portion of grid power comes from variable renewable sources. Current energy storage methods based on pumped storage hydropower or batteries have many limitations. Thermal energy storage (TES) has unique advantages in scale and siting flexibility to provide grid-scale storage capacity. A particle-based TES system has promising cost and performance for the future growing energy storage needs. This paper introduces the system and components required for the particle TES to be technically and economically competitive. A technoeconomic analysis based on preliminary component designs and performance shows that the particle TES integrated with an efficient air-Brayton combined cycle power system can provide power for several days by low-cost, high-performance storage cycles. It addresses grid storage needs by enabling large-scale grid integration of intermittent renewables like wind and solar, thereby increasing their grid value. The design specifications and cost estimations of major components in a commercial scale system are presented in this paper. The cost model provides insights for further development and cost comparison with competing technologies.

27 ARPA - Advanced Research Projects Agency-Energy↗

DOE OSTI2021

Economic Analysis of a Novel Thermal Energy Storage System Using Solid Particles for Grid Electricity Storage: Preprint

As renewable power generation becomes the mainstream new-built energy source, energy storage will become an indispensable need to complement the uncertainty of renewable resources to firm the power supply. When phasing out fossil-fuel power plants to meet the carbon neutral utility target in the midcentury around the world, large capacity of energy storage will be needed to provide reliable grid power. The integration of renewable power and storage to support future carbon-free utility has several significant and positive impacts including expanding the renewable generation into the grid, improving the peak-load response, and balancing the electricity supply and demand. Long-duration energy storage (10–100 hours duration) can potentially complement the reduction of fossil-fuel baseload generation that otherwise would risk grid security when a large portion of grid power comes from variable renewable sources. Current energy storage methods based on pumped storage hydropower or batteries have many limitations. Thermal energy storage (TES) has unique advantages in scale and siting flexibility to provide grid-scale storage capacity. A particle-based TES system has promising cost and performance for the future growing energy storage needs. This paper introduces the system and components required for the particle TES to be technically and economically competitive. A technoeconomic analysis based on preliminary component designs and performance shows that the particle TES integrated with an efficient air-Brayton combined cycle power system can provide power for several days by low-cost, high-performance storage cycles. It addresses grid storage needs by enabling large-scale grid integration of intermittent renewables like wind and solar, thereby increasing their grid value. The design specifications and cost estimations of major components in a commercial scale system are presented in this paper. The cost model provides insights for further development and cost comparison with competing technologies.

27 ARPA - Advanced Research Projects Agency-Energy↗

DOE OSTI2024

Intercomparison of sensible and latent heat flux measurements from combined eddy covariance, energy balance, and Bowen ratio methods above a grassland prairie

We present a comparison of four different methods of measuring sensible (H) and latent (LE) heat fluxes for a year over a mixed grass prairie ecosystem in the Nebraska SandHills [eddy covariance (EC), energy balance/Bowen ratio (EBBR), residual energy (RES), modified Bowen ratio (MBR) methods]. Additionally, we developed a set of quality control criteria for each method and present a simplification to the traditional EBBR setup. Using EC as reference, all methods yielded similar estimates of yearly H (regression slopes (m) ~ 2% from unity; H EC > H EBBR , H RES , and H MBR ). For yearly LE, EBBR and RES yielded similar estimates with EC (m ~ 2% from unity; LE EC < LE EBBR and LE RES ), while a larger bias was found from MBR (m ~ 8% from unity; LE EC > LE MBR ). At shorter time scales (~ hourly), moderate scatter was found about linear regression fits for H between EBBR and EC (R 2 = 0.81), with smaller scatter between RES and MBR, and EC (R 2 = 0.91). For LE, smaller scatter was also measured between EC, and EBBR and RES (R 2 = 0.89 and 0.87, respectively), with the larger scatter between EC and MBR (R 2 = 0.65). This suggests methods other than EC may be well suited to longer-term applications (≥ yearly), but have larger uncertainty on individual measurements.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Synthesis Methods for Nanoparticle Morphology Control in Energy Applications

Lightweight nano-composite materials, nano-coatings, nanocatalysts, nano-structured materials have demonstrated an ability to reduce emissions and maximize clean energy production. Nanoparticles play an important role in engineering and decarbonization for energy applications, and a wide range of nanoparticle synthesis methods have been developed to include those that enable control over particle morphology. The ability to control nanoparticle morphology allows the tailoring and improvement of material properties that will accelerate efforts towards lowering carbon emissions by developing advanced catalysts for carbon sequestration and will enhance energy efficient processes and technologies. Synthesis methods aimed towards shape control of nanoparticles have demonstrated an ability to form spheres, rods, flower-like shapes, cubes, plates, shells, and chiral geometries. Processing methods used to form these morphologies include microwave assisted synthesis, solvothermal, hydrothermal, and a wide range of capping agents. A discussion of a few of these methods is given along with results and applications.

36 MATERIALS SCIENCE↗

DOE OSTI2020

A Comprehensive System of Energy Intensity Indicators for the U.S.: Methods, Data and Key Trends

This report describes a comprehensive system of energy intensity indicators for the United States that has been developed for the Department of Energy’s Office of Energy Efficiency and Renewable Energy (EERE) over the past decade. This system of indicators is hierarchical in nature, beginning with detailed indexes of energy intensity for various sectors of the economy, which are ultimately aggregated to an overall energy intensity index for the economy as a whole. The aggregation of energy intensity indexes to higher levels in the hierarchy is performed with a version of the Log Mean Divisia index (LMDI) method. Based upon the data and methods in the system of indicators, the economy-wide energy intensity index shows a decline of about 16% in 2014 relative to a 1985 base year. Discussion of energy intensity indicators for each of the broad end-use sectors of the economy—residential, commercial, industrial, and transportation—is presented in the report. An analysis of recent changes in the efficiency of electricity generation in the U.S. is also included. A detailed appendix describes the data sources and methodology behind the energy intensity indicators for each sector.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

A Comprehensive System of Energy Intensity Indicators for the U.S.: Methods, Data and Key Trends

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2022

Verification and Validation of Two Hydrodynamic Methods for Simulations of High Energy Density Physics Problems

A 3D verification and validation suite of test problems is presented and used to evaluate hydrodynamic methods within a radiation hydrodynamics code, xRAGE. These test problems exercise different levels of complexity, building towards ICF problems which in addition to hydrodynamics also include three temperature plasma physics, thermal conduction, and radiation diffusion. Among the problems in the test suite are the Kidder ball problem, the Verney shell problem, and a 5-material compression problem, which exercise different purely hydrodynamic methods implemented within xRAGE. There is excellent agreement between 2D and 3D XRAGE simulation results and between the xRAGE results and the benchmark solutions. Two 3D ICF test problems are also presented, based on an OMEGA direct drive capsule experiment and on a NIF indirect drive capsule experiment. It is demonstrated that the newer unsplit hydrodynamic method in xRAGE produces more vorticity relative to the older default method. For the indirect drive capsule, the 3D simulations are in reasonable agreement with the experimental values of ion temperature and neutron production.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Integrated Energy System Investigation for the Eastman Chemical Company, Kingsport, TN Facility

The industrial manufacturing industry is looking to implement new methods of energy production to ensure a consistent energy supply while reducing economic costs and environmental impacts. Much of the manufacturing industry relies on fossil fuels—primarily coal and natural gas—of which there are finite resources subject to price volatility due to an inelastic demand. These resources also come with significant negative environmental impacts related to emissions. While complete independence from fossil fuels is not immediately realistic, options are available to significantly reduce dependency on fossil fuel supplies, including integrated energy systems (IESs) which tightly couple nuclear energy source generators with energy consumers (i.e., industrial factories) to fulfill power and energy requirements. Once realized, optimized IESs may yield significant economic and environmental benefits over traditionally isolated generator and consumer facilities. This report presents a feasibility study for siting an IES to meet the steam and electricity needs of Eastman Chemical Company’s facility in Kingsport, Tennessee. This study explored reactor technology options, evaluation,and optimization,with a focus on meeting the facility’s operational and reliability requirements. This work is part of an ongoing effort by Eastman to be good environmental stewards and meet the demands of their customers by shifting to more environmentally sustainable solutions for their energy needs. Outcomes of this report are also of general interest and value to any design or development team seeking to deploy an IES,as many topics described herein are generally applicable to any nuclear power facility.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

Integrated Energy System Investigation for the Eastman Chemical Company, Kingsport, Tennessee Facility

The industrial manufacturing industry is looking to implement new methods of energy production to ensure a consistent energy supply while reducing economic costs and environmental impacts. Much of the manufacturing industry relies on fossil fuels—primarily coal and natural gas—of which there are finite resources subject to price volatility due to an inelastic demand. These resources also come with significant negative environmental impacts related to emissions. While complete independence from fossil fuels is not immediately realistic, options are available to significantly reduce dependency on fossil fuel supplies, including integrated energy systems (IESs) which tightly couple nuclear energy source generators with energy consumers (i.e., industrial factories) to fulfill power and energy requirements. Once realized, optimized IESs may yield significant economic and environmental benefits over traditionally isolated generator and consumer facilities. This report presents a feasibility study for siting an IES to meet the steam and electricity needs of Eastman Chemical Company’s facility in Kingsport, Tennessee. This study explored reactor technology options, evaluation, and optimization, with a focus on meeting the facility’s operational and reliability requirements. This work is part of an ongoing effort by Eastman to be good environmental stewards and meet the demands of their customers by shifting to more environmentally sustainable solutions for their energy needs. Outcomes of this report are also of general interest and value to any design or development team seeking to deploy an IES, as many topics described herein are generally applicable to any nuclear power facility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Equation-of-Motion Coupled-Cluster Cumulant Green’s Function for Excited States and X-ray Spectra

Green’s function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states and spectra. Conventional methods using the Dyson equation or the cumulant expansion are typically based on the GW self-energy approximation. In order to extend this approximation in molecular systems, a non-perturbative real-time coupled-cluster cumulant Green’s function approach has been introduced, where the cumulant is obtained as the solution to a set of coupled first order, non-linear differential equations. This approach naturally includes non-linear corrections to conventional cumulant Green’s function techniques where the cumulant is linear in the GW self-energy. The method yields the spectral function associated with the core Green’s function, which is directly related to the x-ray photoemission spectra (XPS) of molecular systems. The approach also yields very good results for binding energies and satellite excitations. The x-ray absorption spectrum (XAS) is then obtained as a convolution of the core spectral function and an effective one-body absorption spectrum. Here this approach is extended to include the full coupled-cluster-singles (CCS) core Green’s function by including the complete form of the non-linear contributions to the cumulant as well as all single, double, and triple cluster excitations in the CC amplitude equations. This approach naturally builds in orthogonality and shake-up effects analogous to those in the Mahan-Noizeres-de Dominicis edge singularity corrections that enhance the XAS near the edge. Themethod is illustrated for the XPS and XAS of NH 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Low-Cost Heliostat for High-Flux Small-Area Receivers (Final Technical Report)

This project analyzed a two-stage heliostat concept consisting of a tracking stage and a concentrating stage. The tracking stage uses mirrors mounted on a common drive that move to track the sun. The concentrating stage consists of stationary mirrors that each have a unique angle to direct rays towards a small-area, high-flux, point-focused receiver. By splitting the collection and concentrating process into two stages, multiple small, inexpensive mirrors can share a structure and be controlled by a single drive in the tracking stage. The project effort developed modeling techniques that were specifically relevant to this two-stage heliostat concept. Both field-level and unit-level models were developed. The field-level model does not explicitly consider unit-level losses which are predicted by the unit-level model and then integrated into the field-level model through a correlation referred to as an efficiency modifier. This approach is referred to as the two-model approach; the development and demonstration of this two-model approach for a multi-stage heliostat technology is a key outcome of this work. The field-level model is used to design a field that hits a specific design day power given a set of heliostat design parameters. An oversized field is simulated and then heliostat units are removed based on their annual energy production in order to generate the highest performing field. The field reduction procedure fits a smooth curve fit to annual energy production as a function of position in the field which has the effect of reducing the noise that is otherwise caused by the Monte Carlo ray tracing technique. This approach is referred to as the annual energy fit method and substantially reduces computational run time for a given field level modeling accuracy. The annual energy fit approach enables the selection of a properly sized, high-performing field using orders of magnitude fewer rays than would otherwise be possible and the development of this approach is a second key outcome of this work. These models are used within a genetic optimization algorithm in order to optimize the geometric parameters associated with a heliostat in order to achieve the lowest cost per unit of collected design day power. The cost modeling that underlies the optimization is a simple, scaling type analysis backed up by a much more detailed Design for Manufacture and Assembly (DFMA) analysis. Although the figure of merit used for optimization was not cost per mirror area, this metric is reasonable to use as a means of comparison. The optimally designed 500 kW design has a tracking mirror specific cost of $181.85/m 2 , which is significantly larger than the target value and also larger than the current state of the art. The cost of the torque-tube type linkages contributed substantially to the overall cost. Based on this observation, potentially attractive alternative design configuration utilizing a capstan type actuation system should be investigated. Finally, NREL compared the performance of the two-stage heliostat to the performance of a focused and different sized flat conventional heliostats and showed that, as expected, additional losses versus the convention heliostat caused by a worse cosine efficiency, two stages of reflection, and interstage interactions. The two-stage heliostat requires around 75% more reflective area than a flat 1x1 meter conventional heliostat (similar to a focused heliostat) and 40% more than a flat 2x2 meter conventional heliostat.

14 SOLAR ENERGY↗

DOE OSTI2021

Inversion of dynamical Bragg intensities to complex structure factors by iterated projections. For Ultramic. 2020. ("Pico" Festschrift, May 2021)

We discuss a method for recovering complex structure factors from many simultaneously excited Bragg beam intensities is described. The method is applied to simulated transmission electron diffraction data over a wide range of crystal thickness and beam energies. The method is based on iterated projections between structure and scattering matrices, which are related by a matrix unitary transformation, exponential, which we invert. The algorithm removes multiple-scattering perturbations from diffraction data and might be extended to other fields, including X-ray and neutron diffraction and cryo-electron microscopy. Because coherent multiple scattering involves interference between Bragg beams, the method also solves the phase problem. Unlike dynamical inversion from electron microscope images or ptychography data, the method, which starts with Bragg beam intensities, provides complex structure factors unaffected by focusing errors or resolution limitations imposed by lenses. We provide inversions from simulated data with 441 simultaneously excited Bragg beams over a range of thickness and beam energy. We discuss the retrieval of chirality information from enantiomorphs, the efficient incorporation of symmetry information using the irreducible representation of the group of structure matrices, and the effect of HOLZ lines to provide three-dimensional information.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage

The development of novel energy materials and fuels is required to expand current available energy sources. Aiming to reach this goal, there is growing interest in using molecular hydrogen as an energy carrier due to its abundance and high energy density. Liquid organic hydrogen carriers (LOHCs) are a promising route to the large-scale storage and transport of hydrogen for use in the energy economy. The search for thermodynamically viable LOHC molecules for real world use has led to a set of constraints on the dehydrogenation enthalpy and the minimum gravimetric hydrogen capacity. These constraints allow one to formulate the search for an ideal LOHC candidate molecule as an optimization problem well suited to the strengths of machine learning and artificial intelligence computational approaches. A critical barrier to a large-scale, high-throughput screening of LOHC candidate molecules is the lack of reliable training data. Computational electronic structure methods including density functional theory, coupled cluster approximations, and diffusion Monte Carlo can be used to provide training data where experimental data are either unreliable or do not exist. In this work, we use these methods to calculate the dehydrogenation energies and enthalpies of candidate LOHC molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗