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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Incorporation of market signals for the optimal design of post combustion carbon capture systems

Recent studies have shown that fossil generators equipped with post-combustion carbon capture (PCC) systems are needed to reduce the cost of deep decarbonization. Such generators need to be flexible and responsive to grid conditions, particularly in a high variable renewable energy (VRE) environment. In this work, we evaluate the net present value (NPV) of retrofitting an existing natural gas combined cycle (NGCC) unit with a flexible PCC system while incorporating market signals from a high VRE grid. We use our industrial partner’s NGCC configuration as representative of existing NGCC units and Svante’s rapid-temperature swing adsorption (TSA) for PCC. Because of its ability to rapidly startup/shutdown and ramp-up/ramp-down, the chosen capture technology is very attractive for load-following operations. For a given set of market signals, we formulate a two-stage stochastic multi-period optimization problem, under the price-taker assumption, to simultaneously optimize the design of the capture system and operation of the entire plant. Rigorous models for the NGCC unit, PCC system, and compression system are developed using commercial process simulators and validated with either plant or vendor data. For computational tractability, we develop surrogate/reduced-order models for use in the optimization problem. The surrogate model for the NGCC plant is constructed by linearizing the rigorous dynamic model at 75% load, while data-driven nonlinear surrogate models for the capture and compression systems are constructed using simulation data from the rigorous models. The optimization problem, formulated as a mixed integer bilinear program, is implemented in the IDAES® integrated platform and solved to global optimality using Gurobi 9.5. Using this formulation, we determine the profitability of retrofitting an existing NGCC unit with the chosen capture system for multiple regions in the U.S. under two scenarios with different carbon prices. Importantly, the results show that the optimal decision strongly depends on the region and on the carbon price, thereby demonstrating the importance of the inclusion of market signals in the design process.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Conformational space exploration of cryo-EM structures by variability refinement

Cryo-EM observation of biological samples enables visualization of sample heterogeneity, in the form of discrete states that are separable, or continuous heterogeneity as a result of local protein motion before flash freezing. Variability analysis of this continuous heterogeneity describes the variance between a particle stack and a volume, and results in a map series describing the various steps undertaken by the sample in the particle stack. While this observation is absolutely stunning, it is very hard to pinpoint structural details to elements of the maps. Here, in order to bridge the gap between observation and explanation, we designed a tool that refines an ensemble of structures into all the maps from variability analysis. Using this bundle of structures, it is easy to spot variable parts of the structure, as well as the parts that are not moving. Comparison with molecular dynamics simulations highlights the fact that the movements follow the same directions, albeit with different amplitudes. Ligand can also be investigated using this method. Variability refinement is available in the Phenix software suite, accessible under the program name phenix.varref.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Reviewing flexibility in industrial electrification: Focusing on green ammonia and steel in the United States

The renewable energy transition in the power sector involves a paradigm shift for flexibility. Flexible demand is more attainable than before, while supply flexibility faces new constraints due to the increased share of variable renewable resources. Increased demand flexibility can allow less use of peaking power plants and avoid need for additional capacity. Industrial flexibility could be especially interesting in this regard, as industrial customers are larger on average than other customers and have typically provided the largest share of demand response in the United States. We consider industrial demand, studying characteristics of flexible industrial loads. We then examine the dynamics of change occurring around industrial load flexibility by focusing on two case studies: green ammonia and steel production via electric arc furnaces. Electric arc furnace steel production is an important component of current demand response programs, whereas green ammonia and green fuels offer new paradigms for flexibility. We analyze the structure and functions of the technological innovation systems of load flexibility in those two industries via interviews with twenty-two stakeholders. Here, we conclude that in the United States these technological innovation systems are not well-functioning for industry in general or for steel, but do seem to be present for green ammonia. Additionally, explicit connections between scope two greenhouse gas emissions (those from purchased energy) and flexibility are lacking, and likewise industry stakeholders do not appear to make a connection between decarbonization and load flexibility, thus flexible demand is not viewed as a tool in industrial decarbonization.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

A Unified Analytical Method to Quantify Three Types of Fast Frequency Response from Inverter-Based Resources

With more inverter-based resources (IBRs), our power systems have lower frequency nadirs following N-1 contingencies, and undesired under-frequency load shedding (UFLS) can occur. To address this challenge, IBRs can be programmed to provide at least three types of fast frequency response (FFR), e.g., step response, proportional response (P/f droop response), and derivative response (synthetic inertia). However, these heterogeneous FFR challenge the study of power system frequency dynamics. Thus, this paper develops an analytical frequency nadir prediction method that allows for the consideration of all three potential forms of FFR provided by IBRs. The proposed method provides fast and accurate frequency nadir estimation after N-1 generation tripping contingencies. Our method is grounded on the closed-form solution for the frequency nadir, which is solved from the second-order system frequency response model considering the governor dynamics and three types of FFR. The simulation results in the IEEE 39-bus system with different types of FFR demonstrate that the proposed method provides an accurate and fast prediction of the frequency nadir under various disturbances.

fast frequency response↗
DOE OSTI2021

AENET–LAMMPS and AENET–TINKER : Interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials

Machine-learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the computational cost. To facilitate efficient MLP-based molecular dynamics and Monte Carlo simulations, an integration of the MLPs with sampling software is needed. Here, we develop two interfaces that link the atomic energy network (ænet) MLP package with the popular sampling packages TINKER and LAMMPS. The three packages, ænet, TINKER, and LAMMPS, are free and open-source software that enable, in combination, accurate simulations of large and complex systems with low computational cost that scales linearly with the number of atoms. Scaling tests show that the parallel efficiency of the ænet–TINKER interface is nearly optimal but is limited to shared-memory systems. The ænet–LAMMPS interface achieves excellent parallel efficiency on highly parallel distributed memory systems and benefits from the highly optimized neighbor list implemented in LAMMPS. We demonstrate the utility of the two MLP interfaces for two relevant example applications: the investigation of diffusion phenomena in liquid water and the equilibration of nanostructured amorphous battery materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Optimal Sizing and Operation of a Hybrid Clean Energy Center

In this paper, we consider the deployment of battery energy storage systems (BESSs) paired with photovoltaics (PV) to form a hybrid clean energy center (HCEC), where the BESS is equipped for two main purposes: i) reducing the volatility of PV output and ii) shifting energy to meet an export limit. We develop a linear dynamical model to characterize the output of an HCEC and express the volatility and export power as functions of the battery's dispatch operations. We also propose an optimal sizing method via second-order cone programming (SOCP) to maximize the net benefits of the HCEC. Numerical studies are performed to illustrate and validate the proposed method.

Battery energy storage systems, photovoltaics, sec↗
DOE OSTI2015

Exploiting communication concurrency on high performance computing systems

Although logically available, applications may not exploit enough instantaneous communication concurrency to maximize hardware utilization on HPC systems. This is exacerbated in hybrid programming models such as SPMD+OpenMP. We present the design of a "multi-threaded" runtime able to transparently increase the instantaneous network concurrency and to provide near saturation bandwidth, independent of the application configuration and dynamic behavior. The runtime forwards communication requests from application level tasks to multiple communication servers. Our techniques alleviate the need for spatial and temporal application level message concurrency optimizations. Experimental results show improved message throughput and bandwidth by as much as 150% for 4KB bytes messages on InfiniBand and by as much as 120% for 4KB byte messages on Cray Aries. For more complex operations such as all-to-all collectives, we observe as much as 30% speedup. This translates into 23% speedup on 12,288 cores for a NAS FT implemented using FFTW. We also observe as much as 76% speedup on 1,500 cores for an already optimized UPC+OpenMP geometric multigrid application using hybrid parallelism.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Toward a long-lifetime polarized photoelectron gun for the Ce+BAF positron source

The addition of spin-polarized, continuous-wave (c.w.) positron beams to the 12 GeV Continuous Electron Beam Accelerator Facility (CEBAF) would provide a significant capability to the experimental nuclear physics program at Jefferson Lab. Based on bremsstrahlung and pair-production in a high-Z target, the positron source requires a 120 MeV spin-polarized c.w. electron beam of several milliamperes. While the beam dynamics of the high-current electron beam are tenable, sustaining this current for weeks of user operations requires an unprecedented charge lifetime from a high-polarization GaAs-based photocathode. A promising approach to exceed the kilocoulomb charge lifetime barrier is reducing the ion back-bombardment fluence at the photocathode. By increasing the laser size and managing the emittance growth with an adequate cathode/anode design, significantly enhanced charge lifetime may be achieved. Based upon a new simulation model that qualitatively explains the lifetime data previously measured at different spot sizes, we describe the practical implications on the parameter space available for a kilocoulomb-lifetime polarized photogun design.

Bruker, M.↗
DOE OSTI2024

Reviewing Flexibility in Industrial Electrification: U.S. Green Ammonia and Steel Industries [Slides]

The renewable energy transition in the power sector involves a paradigm shift for flexibility. Supply flexibility faces new constraints due to the increased share of variable renewable resources. Increased demand flexibility can allow less use of peaking power plants and delay need for additional capacity and transmission. Industrial customers are larger on average than residential and commercial consumers and have typically provided the largest share of demand response in the United States. We consider industrial demand, studying characteristics of flexible industrial loads. We examine the dynamics of change occurring around industrial load flexibility by focusing on two case studies: green ammonia and steel production via electric arc furnaces. Electric arc furnace steel production is an important component of current demand response programs, whereas green ammonia and green fuels offer new paradigms for flexibility. We analyze the structure and functions of the technological innovation systems of load flexibility in those two industries via interviews with twenty-two stakeholders. We conclude that the technological innovation systems are not well-functioning for flexibility in EAF based steelmaking, but are in the green ammonia space. Explicit connections between scope two greenhouse gas emissions reporting and flexibility are lacking, and industry stakeholders do not appear to make a connection between decarbonization and load flexibility.

25 ENERGY STORAGE↗
DOE OSTI2024

Toward a long-lifetime polarized photoelectron gun for the Ce+BAF positron source

The addition of spin-polarized, continuous-wave (c.w.) positron beams to the 12 GeV Continuous Electron Beam Accelerator Facility (CEBAF) would provide a significant capability to the experimental nuclear physics program at Jefferson Lab. Based on bremsstrahlung and pair-production in a high-Z target, the positron source requires a 120 MeV spin-polarized c.w. electron beam of several milliamperes. While the beam dynamics of the high-current electron beam are tenable, sustaining this current for weeks of user operations requires an unprecedented charge lifetime from a high-polarization GaAs-based photocathode. A promising approach to exceed the kilocoulomb charge lifetime barrier is reducing the ion back-bombardment fluence at the photocathode. By increasing the laser size and managing the emittance growth with an adequate cathode/anode design, significantly enhanced charge lifetime may be achieved. Based upon a new simulation model that qualitatively explains the lifetime data previously measured at different spot sizes, we describe the practical implications on the parameter space available for a kilocoulomb-lifetime polarized photogun design.

Bruker, M.↗
DOE OSTI2016

Virtual Facility at Fermilab: Infrastructure and Services Expand to Public Clouds

In preparation for its new Virtual Facility Project, Fermilab has launched a program of work to determine the requirements for running a computation facility on-site, in public clouds, or a combination of both. This program builds on the work we have done to successfully run experimental workflows of 1000-VM scale both on an on-site private cloud and on Amazon AWS. To do this at scale we deployed dynamically launched and discovered caching services on the cloud. We are now testing the deployment of more complicated services on Amazon AWS using native load balancing and auto scaling features they provide. The Virtual Facility Project will design and develop a facility including infrastructure and services that can live on the site of Fermilab, off-site, or a combination of both. We expect to need this capacity to meet the peak computing requirements in the future. The Virtual Facility is intended to provision resources on the public cloud on behalf of the facility as a whole instead of having each experiment or Virtual Organization do it on their own. We will describe the policy aspects of a distributed Virtual Facility, the requirements, and plans to make a detailed comparison of the relative cost of the public and private clouds. Furthermore, this talk will present the details of the technical mechanisms we have developed to date, and the plans currently taking shape for a Virtual Facility at Fermilab.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2019

Real-time estimation of solar irradiation

Aspects relate to methods, systems, and computer program products for estimating future levels of solar power received at a sensor including receiving, by a processor, a first measured power value at a first time from the sensor, calculating a first value of a dynamic correction factor based on the first measured power value associated with the first time, applying the first value of the calculated dynamic correction factor to a power estimation model, generating a first power estimation value for a second time using the power estimation model, wherein the second time is later than the first time, receiving a second measured power value at the second time, and calculating a second value of a dynamic correction factor based on the second measured power value associated with the second time and the first value of the dynamic correction factor.

Dang, Hien P.↗
DOE OSTI2016

V and V of the HTR Code Package (HCP) as a comprehensive HTR steady state and transient safety analysis framework - 18664

The HTR code package (HCP) allows for the simulation of several safety-related aspects of a High Temperature Reactor core in a highly integrated manner. HCP currently couples the thermo-fluid dynamics and time dependent neutronics code MGT, the spectrum code TRISHA, the burn up code TNT, the fuel management code SHUFLE and the fission product release code STACY. During its development, state-of-the-art programming techniques and standards are applied. The cross sections in HCP are generated by a 0D- or 1D solver featuring an innovative approach to treat the double heterogeneity of pebble fuel. Also major improvements have been made to optimize the nuclear data library based on ENDF/B-VII. Two advanced fuel management models are provided by the code module SHUFLE that go far beyond the capabilities of existing system codes like VSOP. The source term analysis code module STACY is coupled to HCP providing release rate calculations with a high spatial resolution making use of the nuclide densities provided by TNT. An outstanding new feature of HCP is the possibility to simulate long-term operation scenarios based on OTTO or MEDUL fuel shuffling schemes as well as selected transients in one integrated code package. Even alternating steady state/transient/steady state simulations are possible. So with HCP different fuel strategies and their influence on various kinds of accidents can be examined with one consistent reactor model. This paper provides an overview of the development status of the HCP and reports about selected benchmark results. It is demonstrated that the new system code HCP is capable to replace existing stand-alone codes like VSOP, TINTE/MGT, FRESCO or PANAMA while introducing new features, which so far to our knowledge were not available in the field of HTR safety research. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Learning reduced kinetic Monte Carlo models of complex chemistry from molecular dynamics

Here, we propose a novel statistical learning framework for automatically and efficiently building reduced kinetic Monte Carlo (KMC) models of large-scale elementary reaction networks from data generated by a single or few molecular dynamics simulations (MD). Existing approaches for identifying species and reactions from molecular dynamics typically use bond length and duration criteria, where bond duration is a fixed parameter motivated by an understanding of bond vibrational frequencies. Conversely, we show that for highly reactive systems, bond duration should be a model parameter that is chosen to maximize the predictive power of the resulting statistical model. We demonstrate our method on a high temperature, high pressure system of reacting liquid methane, and show that the learned KMC model is able to extrapolate more than an order of magnitude in time for key molecules. Additionally, our KMC model of elementary reactions enables us to isolate the most important set of reactions governing the behavior of key molecules found in the MD simulation. We develop a new data-driven algorithm to reduce the chemical reaction network which can be solved either as an integer program or efficiently using L1 regularization, and compare our results with simple count-based reduction. For our liquid methane system, we discover that rare reactions do not play a significant role in the system, and find that less than 7% of the approximately 2000 reactions observed from molecular dynamics are necessary to reproduce the molecular concentration over time of methane. Furthermore, we describe a framework in this work that paves the way towards a genomic approach to studying complex chemical systems, where expensive MD simulation data can be reused to contribute to an increasingly large and accurate genome of elementary reactions and rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Incorporating Wind Energy in Power System Restoration Planning

Wind energy is rapidly growing. While wind brings us clean and inexpensive energy, its inherent variability and uncertainty present challenges for the power grid. In particular, employing wind energy for power system restoration is very challenging. A fast and reliable restoration plays a vital role to achieve the self-healing power grid. This paper develops a novel offline restoration planning tool for harnessing wind energy to enhance grid resilience. The Wind-for-Restoration problem is formulated as a stochastic mixed-integer linear programming problem with generated wind energy scenarios. The problem is then decomposed into two stages and solved with the integer Lshaped algorithm. Numerical experiments have been conducted through different case studies using the modified IEEE 57-bus system. The developed tool can provide the scheduled wind power at each restoration time. The impact of wind energy is investigated from the aspects of location and inertia capability, as well as wind penetration, fluctuation, and uncertainty. Moreover, a dynamic response validation tool is developed to validate the results of optimization problem in a dynamic simulation software. Finally, simulation results demonstrate that the optimal wind harnessing strategy can help improve system restoration process and enhance system resilience.

17 WIND ENERGY↗
DOE OSTI2021

A Constrained Data Assimilation Algorithm Based on GSI Hybrid 3D-EnVar and Its Application

Abstract Data assimilation (DA) at mesoscales is important for severe weather forecasts, yet the techniques of data assimilation at this scale remain a challenge. This study introduces dynamical constraints in the Gridpoint Statistical Interpolation (GSI) three-dimensional ensemble variational (3D-EnVar) data assimilation algorithm to enable the use of high-resolution surface observations of precipitation to improve atmospheric analysis at mesoscales. The constraints use the conservations of mass and moisture. Mass constraint suppresses the unphysical high-frequency oscillation, while moisture conservation constrains the atmospheric states to conform with the observed high-resolution precipitation. We show that the constrained data assimilation (CDA) algorithm significantly reduced the spurious residuals of the mass and moisture budgets compared to the original data assimilation (ODA). A case study is presented for a squall line over the Southern Great Plains on 20 May 2011 during Midlatitude Continental Convective Clouds Experiment (MC3E) of the Atmospheric Radiation Measurement (ARM) program by using ODA or CDA analysis as initial condition of forecasts. The state variables, and the location and intensity of the squall line are better simulated in the CDA experiment. Results show how surface observation of precipitation can be used to improve atmospheric analysis through data assimilation by using the dynamical constraints of mass and moisture conservations.

Wang, Jia↗
DOE OSTI2021

Efficient Topology Design Algorithms for Power Grid Stability

The dynamic response of power grids to small disturbances influences their overall stability. This letter examines the effect of network topology on the linearized time-invariant dynamics of electric power systems. The proposed framework utilizes H 2 -norm based stability metrics to study the optimal placement of lines on existing networks as well as the topology design of new networks. The design task is first posed as an NP-hard mixed-integer nonlinear program (MINLP) that is exactly reformulated as a mixed-integer linear program (MILP) using McCormick linearization. To improve computation time, graph-theoretic properties are exploited to derive valid inequalities (cuts) and tighten bounds on the continuous optimization variables. Moreover, a cutting plane generation procedure is put forth that is able to interject the MILP solver and augment additional constraints to the problem on-the-fly. Finally, the efficacy of our approach in designing optimal grid topologies is demonstrated through numerical tests on the IEEE 39-bus network.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

Quantitative Boltzmann–Gibbs Principles via Orthogonal Polynomial Duality

We study fluctuation fields of orthogonal polynomials in the context of particle systems with duality. We thereby obtain a systematic orthogonal decomposition of the fluctuation fields of local functions, where the order of every term can be quantified. This implies a quantitative generalization of the Boltzmann–Gibbs principle. In the context of independent random walkers, we complete this program, including also fluctuation fields in non-stationary context (local equilibrium). For other interacting particle systems with duality such as the symmetric exclusion process, similar results can be obtained, under precise conditions on the n particle dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗