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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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DOE OSTI2022

Dynamic Role-Based Access Control Policy for Smart Grid Applications: An Offline Deep Reinforcement Learning Approach

Role-based access control (RBAC) is adopted in the information and communication technology domain for authentication purposes. However, due to a very large number of entities within organizational access control (AC) systems, static RBAC management can be inefficient, costly, and can lead to cybersecurity threats. In this paper, a novel hybrid RBAC model is proposed, based on the principles of offline deep reinforcement learning (RL) and Bayesian belief networks. The considered framework utilizes a fully offline RL agent, which models the behavioral history of users as a Bayesian belief-based trust indicator. Thus, the initial static RBAC policy is improved in a dynamic manner through off-policy learning while guaranteeing compliance of the internal users with the security rules of the system. By deploying our implementation within the smart grid domain and specifically within a Distributed Energy Resources (DER) ecosystem, we provide an end-to-end proof of concept of our model. Finally, detailed analysis and evaluation regarding the offline training phase of the RL agent are provided, while the online deployment of the hybrid RL-based RBAC model into the DER ecosystem highlights its key operation features and salient benefits over traditional RBAC models.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

A Review of Software for Designing and Operating Quantum Networks

Quantum networks development is crucial to realizing a production-grade network that can support distributed sensing, secure communication, and utility-scale quantum computation. However, the transition from laboratory demonstration to deployable networks requires software implementations of architectures and protocols tailored to the unique constraints of quantum systems. This paper reviews the current state of software implementations for quantum networks, organized around a three-plane abstraction of infrastructure, logical, and control/service planes. We cover software for both designing quantum network protocols (e.g., SeQUeNCe, QuISP, and NetSquid) and operating testbeds, with a focus on essential control/service plane functions such as entanglement, topology, and resource management, in a proposed taxonomy. Our review highlights a persistent gap between theoretical architecture and protocol proposals and their realization in simulators or testbeds, particularly in dynamic topology and network management. We conclude by outlining open challenges and proposing a roadmap for developing scalable software architectures to enable hybrid, large-scale quantum networks.

Network Design↗
DOE OSTI2023

Investigating the Impact of Irrigation on Malaria Vector Larval Habitats and Transmission Using a Hydrology‐Based Model

Abstract A combination of accelerated population growth and severe droughts has created pressure on food security and driven the development of irrigation schemes across sub‐Saharan Africa. Irrigation has been associated with increased malaria risk, but risk prediction remains difficult due to the heterogeneity of irrigation and the environment. While investigating transmission dynamics is helpful, malaria models cannot be applied directly in irrigated regions as they typically rely only on rainfall as a source of water to quantify larval habitats. By coupling a hydrologic model with an agent‐based malaria model for a sugarcane plantation site in Arjo, Ethiopia, we demonstrated how incorporating hydrologic processes to estimate larval habitats can affect malaria transmission. Using the coupled model, we then examined the impact of an existing irrigation scheme on malaria transmission dynamics. The inclusion of hydrologic processes increased the variability of larval habitat area by around two‐fold and resulted in reduction in malaria transmission by 60%. In addition, irrigation increased all habitat types in the dry season by up to 7.4 times. It converted temporary and semi‐permanent habitats to permanent habitats during the rainy season, which grew by about 24%. Consequently, malaria transmission was sustained all‐year round and intensified during the main transmission season, with the peak shifted forward by around 1 month. Lastly, we evaluated the spatiotemporal distribution of adult vectors under the effect of irrigation by resolving habitat heterogeneity. These findings could help larval source management by identifying transmission hotspots and prioritizing resources for malaria elimination planning.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Doping engineering: Next step toward room temperature performance of terahertz quantum cascade lasers

We hereby offer a comprehensive analysis of various factors that could potentially enable terahertz quantum cascade lasers (THz QCLs) to achieve room temperature performance. We thoroughly examine and integrate the latest findings from recent studies in the field. Our work goes beyond a mere analysis; it represents a nuanced and comprehensive exploration of the intricate factors influencing the performance of THz QCLs. Through a comprehensive and holistic approach, we propose novel insights that significantly contribute to advancing strategies for improving the temperature performance of THz QCLs. This all-encompassing perspective allows us not only to present a synthesis of existing knowledge but also to offer a fresh and nuanced strategy to improve the temperature performance of THz QCLs. We draw new conclusions from prior works, demonstrating that the key to enhancing THz QCL temperature performance involves not only optimizing interface quality but also strategically managing doping density, its spatial distribution, and profile. This is based on our results from different structures, such as two experimentally demonstrated devices: the spit-well resonant-phonon and the two-well injector direct-phonon schemes for THz QCLs, which allow efficient isolation of the laser levels from excited and continuum states. In these schemes, the doping profile has a setback that lessens the overlap of the doped region with the active laser states. Our work stands as a valuable resource for researchers seeking to gain a deeper understanding of the evolving landscape of THz technology. Furthermore, we present a novel strategy for future endeavors, providing an enhanced framework for continued exploration in this dynamic field. This strategy should pave the way to potentially reach higher temperatures than the latest records reached for T max of THz QCLs.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Resilient Entanglement Distribution in a Multihop Quantum Network

The evolution of quantum networking requires architectures capable of dynamically reconfigurable entanglement distribution to meet diverse user needs and ensure tolerance against transmission disruptions. We introduce multihop quantum networks to improve network reach and resilience by enabling quantum communications across intermediate nodes, thus broadening network connectivity and increasing scalability. We present multihop two-qubit polarization-entanglement distribution within a quantum network at the Oak Ridge National Laboratory campus. Our system uses wavelength-selective switches for adaptive bandwidth management on a software-defined quantum network that integrates a quantum data plane with classical data and control planes, creating a flexible, reconfigurable mesh. Our network distributes entanglement across six nodes within three subnetworks, each located in a separate building, optimizing quantum state fidelity and transmission rate through adaptive resource management. Additionally, we demonstrate the network's resilience by implementing a link recovery approach that monitors and reroutes quantum resources to maintain service continuity despite link failures—paving the way for scalable and reliable quantum networking infrastructures.

Alshowkan, Muneer [Oak Ridge National Laboratory (↗
DOE OSTI2021

Influences on Discharge Partitioning on a Large River Delta: Case Study of the Mississippi-Atchafalaya Diversion, 1926-1950

The modern Mississippi River (M.R.) Delta is plumbed by the Mississippi and Atchafalaya rivers, setting water and sediment dispersal pathways for Earth’s fifth-largest river system. The Atchafalaya River’s (A.R.) partial annexation of discharge from the M.R., particularly between 1926 and 1950, prompted warnings of a rapid river avulsion and the construction of the Old River Control Structure to regulate flow. Natural and anthropogenic causes of this discharge annexation are difficult to disentangle. Here, we develop and validate a hydrodynamic model of flow partitioning through the historic channel network. We then isolate how several key changes to the system affected discharge partitioning and stage at the A.R.-M.R. diversion. Simulations show that erosion of the upper A.R. can account for 73% of the water discharge increase. Dredging in the lower A.R. between 1932 and 1950 can account for 35% of the water discharge increase, and was also an important control on shear stress distribution. The lower M.R. was slightly erosional during this period, and therefore hindered the A.R. discharge increase. Significant lacustrine delta deposition in A.R. had little effect on partitioning. These findings highlight the importance of A.R. enlargement processes on avulsion dynamics at this site. Given the essential nature of this river junction to the society, transportation, and commerce of the United States, improved attribution of discharge increases may lead to future management strategies that are broadly impactful.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Scaling Demand Flexibility: Building on 30 Years of Energy Efficiency Success

With electricity consumption across the United States (US) and Canada anticipated to grow, energy efficiency program administrators have a key role to play in helping to ensure energy affordability and reliability in support of the broader economic systems utilities and grid support. Connected, demand side load balancing solutions, such as load shifting heating, ventilation and air conditioning (HVAC) systems and managed charging for electric vehicles (EVs), can dynamically manage energy, allowing for more volumetric electricity consumption without incurring the expense of upgraded transmission and distribution capabilities. When combined, or aggregated, many small loads can be managed to have meaningful impact on energy demand on the grid. Utilities and their partners have an opportunity to leverage decades of experience and the infrastructure needed to assess, design, implement, and measure programs to scale up the adoption of equipment with built-in load flexibility capabilities. Current efforts among a wide variety of electricity system service providers, utilities, standards agencies, regulators, national labs and private industry stakeholders aim to identify common standards, metrics, and methodologies for valuing grid services offered by demand side equipment. By combining those efforts with decades of proven energy efficiency resources, utilities are poised to effectuate a scaling up of equipment with energy management capabilities installed in homes and businesses across the US and Canada. This paper will provide an overview of how utilities are approaching this era of load growth and new peak demands across the United States and Canada. It will highlight the specific strategies that program administrators are employing to advance market transformation for grid-enabled products and devices that have the greatest potential to reduce energy use and increase load flexibility.

Grant, Peter↗
DOE OSTI2024

Chain-length-controllable upcycling of polyolefins to sulfate detergents

Escalating global plastic pollution and the depletion of fossil-based resources underscore the urgent need for innovative end-of-life plastic management strategies in the context of a circular economy. Thermolysis is capable of upcycling end-of-life plastics to intermediate molecules suitable for downstream conversion to eventually high-value chemicals, but tuning the molar mass distribution of the products is challenging. Here, in this study, we report a temperature-gradient thermolysis strategy for the conversion of polyethylene and polypropylene into hydrocarbons with tunable molar mass distributions. The whole thermolysis process is catalyst- and hydrogen-free. The thermolysis of polyethylene and polyethylene/polypropylene mixtures with tailored temperature gradients generated oil with an average chain length of ~C 14 . The oil featured a high concentration of synthetically useful α-olefins. Computational fluid dynamics simulations revealed that regulating the reactor wall temperature was the key to tuning the hydrocarbon distributions. Subsequent oxidation of the obtained α-olefins by sulfuric acid and neutralization by potassium hydroxide afforded sulfate detergents with excellent foaming behaviour and emulsifying capacity and low critical micelle concentration. Overall, this work provides a viable approach to producing value-added chemicals from end-of-life plastics, improving the circularity of the anthropogenic carbon cycle.

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

A distributed temperature profiling system for vertically and laterally dense acquisition of soil and snow temperature

Abstract. Measuring soil and snow temperature with high vertical and lateral resolution is critical for advancing the predictive understanding of thermal and hydro-biogeochemical processes that govern the behavior of environmental systems. Vertically resolved soil temperature measurements enable the estimation of soil thermal regimes, frozen-/thawed-layer thickness, thermal parameters, and heat and/or water fluxes. Similarly, they can be used to capture the snow depth and the snowpack thermal parameters and fluxes. However, these measurements are challenging to acquire using conventional approaches due to their total cost, their limited vertical resolution, and their large installation footprint. This study presents the development and validation of a novel distributed temperature profiling (DTP) system that addresses these challenges. The system leverages digital temperature sensors to provide unprecedented, finely resolved depth profiles of temperature measurements with flexibility in system geometry and vertical resolution. The integrated miniaturized logger enables automated data acquisition, management, and wireless transfer. A novel calibration approach adapted to the DTP system confirms the factory-assured sensor accuracy of ±0.1 ∘C and enables improving it to ±0.015 ∘C. Numerical experiments indicate that, under normal environmental conditions, an additional error of 0.01 % in amplitude and 70 s time delay in amplitude for a diurnal period can be expected, owing to the DTP housing. We demonstrate the DTP systems capability at two field sites, one focused on understanding how snow dynamics influence mountainous water resources and the other focused on understanding how soil properties influence carbon cycling. Results indicate that the DTP system reliably captures the dynamics in snow depth and soil freezing and thawing depth, enabling advances in understanding the intensity and timing in surface processes and their impact on subsurface thermohydrological regimes. Overall, the DTP system fulfills the needs for data accuracy, minimal power consumption, and low total cost, enabling advances in the multiscale understanding of various cryospheric and hydro-biogeochemical processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Grid Architecture Mapping to Understand Transformation (GAMUT): Concept Definition

The electric power system is undergoing significant transformation driven by changes in the generation mix, increasing reliance on information and communication technologies, evolving customer expectations, and a dynamic cyber-physical environment. To address these challenges, substantial investments will be made over the next decade to create a flexible, affordable, secure, reliable, and resilient electric system. In response, the U.S. Department of Energy's Office of Electricity is developing knowledge management tools aimed at systematically documenting technology pilots and demonstration projects. This initiative seeks to improve understanding of operating contexts, planning steps, and integration requirements for innovative grid technologies. The Department of Energy project leverages Grid Architecture principles to collect and organize insights into the interdependencies, requirements, and capabilities of various grid solutions. By employing a systematic approach, the project aims to perform a feasibility study for the development of a software tool that will support stakeholders, including regulators, transmission and distribution system operators, distributed energy resources aggregators, and technology providers. By offering a systematic, software-based framework to document technologies, understand their benefits and impacts, and inform deployment strategies, the proposed Grid Architecture Mapping to Understand Transformation (GAMUT) Tool is intended to reduce costs, enhance decision-making, and facilitate scaling and effective deployment of new technologies. The feasibility study will evaluate the technical and financial viability of the GAMUT Tool, identifying stakeholder needs and assessing risks and mitigation strategies. Ultimately, the GAMUT team aims to develop an initial minimal viable product, followed by staged improvements, to aid in the modernization of the electric grid, contributing to a more sustainable and resilient energy future.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

GridOPTICS/GridPACK

GridPACK is a software framework consisting of a set of modules designed to simplify the development of programs that model the power grid and run on parallel, high performance computing platforms. It also contains several fully developed applications, including powerflow, dynamic simulation, state estimation, Kalman filter analysis (dynamic state estimation), contingency analysis and real time path rating. These applications can be used either standalone or as components in more complicated workflows that combine several different types of application together. The framework modules are available as a combination of libraries and software templates and consist of components for setting up and distributing power grid networks, support for modeling the behavior of individual buses and branches in the network, converting the network models to the corresponding algebraic equations, and parallel routines for manipulating and solving large algebraic systems. The framework also contains a module for distributing tasks evenly amongst computing resources, even if individual tasks vary widely in their execution times. Additional modules support input and output, basic statistical analysis of contingency based calculations, distributed data structures, as well as basic profiling and error management.

Palmer, Bruce↗
DOE OSTI2021

Scalable Distributed Reachability Analysis for Cyber-Physical Networked Microgrids with Communication Latency

Due to the high penetration of power-electronic-interfaced distributed energy resources (DERs), a microgrid's inertia is significantly reduced, making it sensitive to cyberand physical operational changes. When multiple microgrids are interconnected to form networked microgrids for improving system's resilience, the changes of one microgrid can quickly escalate to the overall system. In cyber-physical networked microgrids, the communication latency varies a lot. To efficiently quantify the impact of the communication latency on the dynamics of networked microgrids, a scalable distributed reachability analysis approach is presented in this paper. Reachable sets are calculated for each microgrid and then composited for the overall system dynamics evaluation. Extensive tests in the full paper will demonstrate the influence of communication latency on system dynamics and validate reachable sets can bound a system's all dynamic trajectories subject to latency changes. The test results also offer an insight into designing and managing the communication network for enhancing the system's resilience.

Li, Yan↗
DOE OSTI2024

Historical and projected future runoff over the Mekong River basin

The Mekong River (MR) crosses the borders and connects six countries, including China, Myanmar, Laos, Thailand, Cambodia, and Vietnam. It provides critical water resources and supports natural and agricultural ecosystems, socioeconomic development, and the livelihoods of the people living in this region. Understanding changes in the runoff of this important international river under projected climate change is critical for water resource management and climate change adaptation planning. However, research on long-term runoff dynamics for the MR and the underlying drivers of runoff variability remains scarce. Here, we analyse historical runoff variations from 1971 to 2020 based on runoff gauge data collected from eight hydrological stations along the MR. With these runoff data, we then evaluate the runoff simulation performance of five global hydrological models (GHMs) forced by four global climate models (GCMs) under the Inter-Sectoral Impact Model Intercomparison Project (ISIMIP). Furthermore, based on the best simulation combination, we quantify the impact of future climate change on river runoff changes in the MR. The result shows that the annual runoff in the MR has not changed significantly in the past 5 decades, while the establishment of dams and reservoirs in the basin visibly affected the annual runoff distribution. The ensemble-averaged result of the Water Global Assessment and Prognosis version 2 (WaterGAP2; i.e. GHM) forced by four GCMs has the best runoff simulation performance. Under Representative Concentration Pathways (RCPs; i.e. RCP2.6, RCP6.0 and RCP8.5), the runoff of the MR is projected to increase significantly (p<0.05); e.g. 3.81 ± 3.47 m 3 s -1 a -1 (9 ± 8 % increase in 100 years) at the upper reach under RCP2.6 and 16.36 ± 12.44 m 3 s -1 a -1 (13 ±10 % increase in 100 years) at the lower reach under RCP6.0. In particular, under the RCP6.0 scenario, the increase in annual runoff is most pronounced in the middle and lower reaches, due to increased precipitation and snowmelt. Under the RCP8.5 scenario, the runoff distribution in different seasons varies obviously, increasing the risk of flooding in the wet season and drought in the dry season.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Technical Characterization and Benefit Evaluation of 5G-Enabled Grid Data Transport and Applications

This report summarizes the Year 1 work of Pacific Northwest National Laboratory’s (PNNL’s) 5G Fabricated Resource and Asset Management Encompassment for energy infrastructure (Energy FRAME) project funded by the Department of Energy Office of Science’s Advanced Scientific Computing Research Program. 5G is a breakthrough technology that enables a fully mobile and connected society, and a 5G-enabled digital continuum will be one of the critical foundations for a clean energy economy and grid modernization. In collaboration with PNNL’s Advanced Wireless Communication team and Center for Advanced Technology Evaluation team, the project team has been evaluating the system performance of 5G testbeds in the PNNL 5G Innovation Studio, and has formulated a co-simulation test case of power system transmission, distribution, and communication (T&D&C) networks considering 5G technology and high penetration of distributed energy resources. The methodology developed in the 5G Energy FRAME project can be customized to fit different future grid scenarios to evaluate multiple (dynamic) configurations (computing, sensing, communication, environment) for different stakeholders. In summary, our main technical highlights in project Year 1 are as follows: 1) Technical characterization of 5G standalone architectures, 2) Formulation of co-simulation test case of T&D&C networks embedded with 5G, 3) Initial benefit evaluation of 5G communication platform for grid use cases, and 4) Additional extended discussions on edge computing, artificial intelligence and machine learning, and high-performance computing and cloud computing adoptions. In addition, a collection of system performance data is shared through the publicly available weblink, https://www.pnnl.gov/projects/5g-energy-frame/publications

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

NbZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-zirconium (Nb-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2024

TaZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-zirconium (Ta-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ta and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 80, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10 and between 81 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2022

A multi-criteria land suitability assessment of field allocation decisions for switchgrass

With the goal of evaluating biomass resource availability in certain regions in the United States, the Department of Energy, Department of Agriculture, Environmental Protection Agency, national laboratories, and Forest Service research laboratories, together with academic and industry collaborators, performed a resource analysis study, 2016 Billion-Ton Report: Advancing Domestic Resources for a Thriving Bioeconomy, Volume 1: Economic Availability of Feedstocks, using POLYSYS model to estimate biomass potential. The study provided county- and state-level biomass potential projections, with biomass feedstock production estimates and suitability assessment of lands acreage likely to transition to energy crops. For this analysis, we estimate biomass supply by year 2028, more specifically, lands acreage transition to switchgrass in the Midwest of the United States, across 50 counties in 3 states (Nebraska, Kansas, and Colorado). We propose a multi-criteria site suitability framework, to determine the potential acreage and production for switchgrass, at the field level. Site selection criteria span agronomic and ecosystem services such as previous land cover, crop rotation, soil water holding capacity, crop productivity, field efficiency, topography, soil organic matter, soil leaching propensity, distance to surface water bodies, and soil erosivity. Efficient agricultural field selection for dedicated energy crops field allocation is critical to evaluate biomass resource availability, and it is our position that estimation at the field level would provide a more accurate and useful estimation to support an emerging bioeconomy. Using field suitability scores and county-level assessments, we model land allocation decision for energy crop in the future, estimating the spatial distribution of dynamics of energy crop adoption with priority to fields scoring the highest. Additionally, compared with POLYSYS results from the report mentioned above, our method shows good performance overall, with about 2% and 1.2% of difference in switchgrass acreage allocation and crop production, respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Validation of Power Distribution Models using Load Flow Analysis in an ADMS Environment

Electric utilities are facing the need for better monitoring, analysis, and control of their distribution systems. An accurate mathematical model is a key to both the development of cutting-edge, scalable model-based algorithms and the assessment of emerging technologies such as distributed energy resources (DER) for grid planning and operation. However, the constantly evolving nature of power distribution systems poses challenges to maintaining accurate models. In this paper, we propose a novel load flow based approach to validate power distribution models. Networked equipment models described according to the Common Information Model (CIM) standard and a measurement model are used to formulate the distribution load flow problem. First, a system admittance matrix (Ybus) is derived from device-level CIM parameters. Next, the operational parameters (dynamic Ybus and nodal injections) are extracted from the measurement model using sensor configuration and equipment state. An iterative power flow method is then used to compute nodal voltages and branch flows that are compared against the measurement data to find any inconsistencies in the networked equipment model. This approach is implemented within GridAPPS-D, an open-source standards-based platform for advanced distribution management system (ADMS) application development, and demonstrated on the IEEE 13-bus, 123-bus, and 8500-node test feeders.

Common information model, model validation, power ↗