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DOE OSTI2022

Parallel transport sweeps on two-dimensional cartesian and hexagonal grids

This paper aims to provide a proof of concept for parallel transport sweeps on two-dimensional hexagonal grids for the discrete ordinates transport equation. While the method is an extension of the popular and well-established Koch-Baker-Alcoulffe (KBA) algorithm, there are significant differences between the cartesian and hexagonal grid and thereafter sweep. The most important is the three-way connectivity of hexagons within the grid which creates greater dependencies between the elements. The KBA method in structured orthogonal grids was first implemented in the DRAGON5 code and the method is first described here. The differences in implementation for the hexagonal grid are also described. Benchmark results are also presented, showing roughly 10 times speedup in computational times with roughly 100 processors, in both cases. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

An Innovative Energy Management System for Microgrids with Multiple Grid-Forming Inverters: Preprint

As more and more grid-forming (GFM) inverter-based resources replace traditional fossil-fueled synchronous generators as the GFM sources in microgrids, the existing microgrid energy management systems (EMSs) need to be updated to control and coordinate multiple GFM inverters that consider system control objectives under different microgrid connection states. For each state, we formulate an optimization problem and apply a real-time feedback-based control algorithm; all together, the control algorithms seamlessly connect the states into a generic EMS. We showcase the EMS on a real-world simulation of a microgrid under the different states to demonstrate its operational effectiveness.

energy management system↗

DOE OSTI2018

Ligand-Induced Variations in Structural and Dynamical Properties Within an Enzyme Superfamily

Enzyme catalysis is a complex process involving several steps along the reaction coordinates, including substrate recognition and binding, chemical transformation, and product release. Evidence continues to emerge linking the functional and evolutionary role of conformational exchange processes in optimal catalytic activity. Ligand binding changes the conformational landscape of enzymes, inducing long-range conformational rearrangements. Using functionally distinct members of the pancreatic ribonuclease superfamily as a model system, we characterized the structural and conformational changes associated with the binding of two mononucleotide ligands. By combining NMR chemical shift titration experiments with the chemical shift projection analysis (CHESPA) and relaxation dispersion experiments, we show that biologically distinct members of the RNase superfamily display discrete chemical shift perturbations upon ligand binding that are not conserved even in structurally related members. Amino acid networks exhibiting coordinated chemical shift displacements upon binding of the two ligands are unique to each of the RNases analyzed. Our results reveal the contribution of conformational rearrangements to the observed chemical shift perturbations. These observations provide important insights into the contribution of the different ligand binding specificities and effects of conformational exchange on the observed perturbations associated with ligand binding for functionally diverse members of the pancreatic RNase superfamily.

Biochemistry & Molecular Biology↗

DOE OSTI2019

Quantum optimal control of multiple weakly interacting molecular rotors in the time-dependent Hartree approximation

In this work we perform quantum optimal control simulations, based on the Time-Dependent Hartree (TDH) approximation, for systems of three to five dipole-dipole coupled OCS rotors. A control electric field is used to steer all of the individual rotors, arranged in chains and regular polygons in a plane, toward either identical or unique objectives. The goal is to explore the utility of the TDH approximation to model the field-induced dynamics of multiple interacting rotors in the weak dipole-dipole coupling regime. A stochastic hill climbing approach is employed to seek an optimal control field that achieves the desired objectives at a specified target time. We first show that multiple rotors in chain and polygon geometries can be identically oriented in the same direction; these cases do not significantly depend on the presence of the dipole-dipole interaction. Additionally, in particular geometrical arrangements, we demonstrate that individual rotors can be uniquely manipulated toward different objectives with the same field. Specifically, it is shown that for a three rotor chain, the two end rotors can be identically oriented in a specific direction while keeping the middle rotor in its ground state, and for an equilateral triangle, two rotors can be identically oriented in a specific direction while the third rotor is oriented in the opposite direction. These multirotor unique objective cases exploit the shape of the field in coordination with dipole-dipole coupling between the rotors. Comparisons to numerically exact calculations, utilizing the TDH-determined fields, are given for all optimal control studies involving systems of three rotors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Paravertebral Collateral Arteries in Patients with Carotid Stenosis: Is There a Safe Space for Transforaminal Cervical Nerve Root Injections?

Aim: Image-guided cervical nerve root injections can cause serious complications including spinal cord infarction. This risk may be increased in patients with carotid stenosis who develop collateral arteries. The aim of this study is to describe the prevalence, and anatomical location, of arterial collateral vessels in relation to the optimal needle tip position in cervical nerve root injections. Materials and Methods: This retrospective study included 25 patients who had > 70% stenosis on a carotid CT angiogram. For each foramen the position of collateral arteries and the most anterior point of the facet joint were recorded, as Cartesian coordinates, by two independent observers. Descriptive statistics were used to analyse and present the results. Results: 14 patients had unilateral and 11 had bilateral stenoses. A total of 85 collaterals were identified at all levels, the most common being C2/3. The median distance from collateral to optimal needle tip placement was 9.6 mm (95% CI median: 6.7–12.4, IQR: 5.6–15.6). The minimum distance was 2.9 mm. Inter-observer reliability was “substantial” (ICC 0.78, 95% CI 0.71–0.83). Conclusion: Collateral arteries were common in our cohort of patients with carotid artery stenosis and half lay within 10 mm of the optimal position for transforaminal cervical nerve root injection.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2026

Electronegativity-Guided Site Differentiation in High-Entropy Alloy for pH-universal Hydrogen Evolution Reactions

Enhancing the intrinsic activity of transition metal catalysts for the hydrogen evolution reaction (HER) remains a critical challenge in sustainable energy conversion. Herein, we report an electronegativity-guided site differentiation strategy in a single-phase CoNiCuMoW high-entropy alloy (HEA) via electrodeposition by incorporating high-electronegativity 4d/5d orbital transition metals (Mo, W) into the face-centered cubic (fcc) matrix (CoNiCu). The as-synthesized HEA demonstrates exceptional HER performance in all pH conditions, delivering an outstanding overpotential of 65 mV (alkaline), 28 mV (acidic), and 155 mV (neutral) at a current density of 100 mA cm−2, showing performance comparable to commercial Pt/C and has excellent long-term stability at high current density (1 A cm−2, 1000 h). X-Ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations reveal that the incorporation of Mo/W simultaneously alters the local coordination environment and induces element-dependent charge redistribution, accompanied by a system-level d-band center downshift, thereby optimizing the hydrogen binding strength across multimetallic sites. Meanwhile, oxophilic Mo/W sites lower the water dissociation energy barrier. These synergistic effects collectively enable efficient and durable pH-universal HER performance.

Wu, Yutong↗

DOE OSTI2018

Many Body Effects and Icosahedral Order in Superlattice Self-Assembly

Here, we elucidate how nanocrystals “bond” to form ordered structures. For that purpose we consider nanocrystal configurations consisting of regular polygons and polyhedra, which are the motifs that constitute single component and binary nanocrystal superlattices, and simulate them using united atom models. We compute the free energy and quantify many body effects, i.e., those that cannot be accounted for by pair potential (two-body) interactions, further showing that they arise from coalescing vortices of capping ligands. We find that such vortex textures exist for configurations with local coordination number ≤6. For higher coordination numbers, vortices are expelled and nanocrystals arrange in configurations with tetrahedral or icosahedral order. We provide explicit formulas for the optimal separations between nanocrystals, which correspond to the minima of the free energies. Our results quantitatively explain the structure of superlattice nanocrystals as reported in experiments and reveal how packing arguments, extended to include soft components, predict ordered nanocrystal aggregation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

A Model-Predictive Hierarchical-Control Framework for Aggregating Residential DERs to Provide Grid Regulation Services

This paper develops a hierarchical control frame-work to aggregate and to manage behind-the-meter distributed energy resources (DERs), which will be ubiquitous in future distribution systems. In the proposed framework, firstly, each controller in the hierarchy determines the flexibility of the DERs such that the obtained flexibility is feasible with respect to its operational purview. For example, the operational purview of a home energy management system may only consider consumer comfort preferences, while that for an aggregator or a grid controller may consider network voltage management as well. Based on the feasible flexibility, optimal setpoints for the DERs is then determined by the hierarchical controllers to help the distribution power network in voltage regulation, coordination issues with existing transmission-level conventional generators, etc. Therefore, the proposed strategy, which is based on model-predictive control, can be effectively utilized by the distribution network to coordinate several DERs to provide grid regulation services. Numerical simulations performed on the IEEE 37-bus test system demonstrate the efficacy of the proposed approach.

behind-the-meter↗

DOE OSTI2021

Architecture of a Residential Solid State Power Substation (SSPS) Node

High integration rates of new loads and distributed generation at the edge of the grid are posing new challenges. However, existing smart power electronic systems are not designed to coordinate and maximize grid support or provide multiple grid services simultaneously. This work presents the application of a solid-state power substation (SSPS) to residential systems to increase this coordination and reduce future challenges. The proposed residential SSPS is validated in simulation including power electronic converter models, feeder models, and optimization.

Krishna Moorthy, Radha↗

DOE OSTI2017

Computing Properties of Hadrons, Nuclei and Nuclear Matter from Quantum Chromodynamics

This project was part of a coordinated software development effort which the nuclear physics lattice QCD community pursues in order to ensure that lattice calculations can make optimal use of present, and forthcoming leadership-class and dedicated hardware, including those of the national laboratories, and prepares for the exploitation of future computational resources in the exascale era. The UW team improved and extended software libraries used in lattice QCD calculations related to multi-nucleon systems, enhanced production running codes related to load balancing multi-nucleon production on large-scale computing platforms, and developed SQLite (addressable database) interfaces to efficiently archive and analyze multi-nucleon data and developed a Mathematica interface for the SQLite databases.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2017

Subcontract Report: Diffusion Mechanisms and Bond Dynamics in Solid Electrolyte Ion-Conductors

We employ first-principles molecular dynamics simulations and Maximally Localized Wannier Function (MLWF) analysis to explore how halide substitution and nano-phase microstructures affect diffusivity, through the activation energy barrier - E a and D 0 , in the solid electrolyte Li 3 InBr 6-x Cl x . We find that nano-phase microstructures with x=3 (50-50 Br-Cl) mixed composition have a higher diffusivity compared to x=2 and x=3 solid solutions. There is a positive linear relationship between ln(D 0 .) and E a , which suggests that for superionic conductivity optimizing both the activation energy and the D 0 is important. Bond frustration due to mismatch in crystal geometry and ideal coordination number leads to especially high diffusivity through a high D 0 in the x=3 composition.

25 ENERGY STORAGE↗

DOE OSTI2018

Computing the Properties of Hadrons, Nuclei, and Nuclear Matter from Quantum Chromodynamics, UNC-CH Final Report.

This is the final technical report for the UNC-CH component of a SciDAC3 project. This project served to coordinate the software development effort which the nuclear physics lattice QCD community is developing to ensure that lattice calculations can make optimal use of forthcoming leadership-class and dedicated hardware, including those of the national laboratories, and prepares for the exploitation of future computational resources in the exascale era. The project developed and optimized simulation software for lattice QCD calculations on leadership class computers and on GPUaccelerated heterogeneous architectures. The participating team at multiple instritutions improved and extended software libraries (Chroma, CPS, MILC, QLUA, QPhiX, QDP++, QDP-jit) by providing interfaces for heterogeneous computing environments and through the optimization of gauge field evolution algorithms and sparse matrix inverters. The former includes the development of new multi-time scale integrators and the latter focused on the development of new multi-grid and domain decomposition inverters for several QCD fermion discretization schemes. The sub-project at the University of North Carolina worked towards the development a domain specific language for lattice QCD computations with the express purpose of generating code with uncompromised performance.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

A Model-Predictive Hierarchical-Control Framework for Aggregating Residential DERs to Provide Grid Regulation Services

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Elucidating the Structure of the Eu‐EDTA Complex in Solution at Various Protonation States

Abstract Ethylenediaminetetraacetic acid (EDTA), which has two amine and four carboxylate protonation sites, forms stable complexes with lanthanide ions. This work analyzes the coordination structure, in atomic resolution, of the Eu 3+ ion complexed with EDTA in all its protonation states in aqueous solution. Eu‐EDTA complexes were modeled using classical molecular dynamics (MD) simulations using force field parameters optimized with ab initio molecular dynamics (AIMD) simulations. Structures from the MD simulations were used to predict extended X‐ray absorption fine structure (EXAFS) spectra and compared with EXAFS measurements of the Eu 3+ aqua ion and Eu‐EDTA complexes at pH 3 and 11. This work details how Eu‐EDTA complex coordination structures change with increasing protonation of the EDTA ligand in the complex, from the tightly bound unprotonated complex to the unbinding of the fully protonated EDTA ligand from the Eu 3+ ion as both become solvated by water. Agreement between predicted and measured EXAFS spectra supports the findings from simulation.

Chemistry↗

DOE OSTI2018

Intermediate temperature fuel cells via an ion-pair coordinated polymer electrolyte

Fuel cells are attractive devices that convert chemical energy into electricity through the direct electrochemical reaction of hydrogen and oxygen. Intermediate temperature fuel cells operated at 200–300°C can simplify water and thermal managements, enable the use of non-precious or low-loading precious metal catalysts and provide insensitivity toward fuel and air impurities such as carbon monoxide. However, the performance of current intermediate temperature fuel cells is poor due to a lack of highly-conductive membrane electrolytes and optimal electrodes designed for these fuel cells. We demonstrate high-performing intermediate temperature fuel cells that use SnP 2 O 7 –polymer composite membranes and a quaternary ammonium-biphosphate ion-pair coordinated polymer electrolyte in the electrodes. The peak power density of the fuel cell under H 2 and O 2 reached 870 mW cm -2 at 240°C with minimal performance loss under exposure to 25% carbon monoxide.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2017

Greening the Grid: Pathways to Integrate 175 Gigawatts of Renewable Energy into India's Electric Grid, Vol. I -- National Study

The use of renewable energy (RE) sources, primarily wind and solar generation, is poised to grow significantly within the Indian power system. The Government of India has established a target of 175 gigawatts (GW) of installed RE capacity by 2022, including 60 GW of wind and 100 GW of solar, up from 29 GW wind and 9 GW solar at the beginning of 2017. Thanks to advanced weather and power system modeling made for this project, the study team is able to explore operational impacts of meeting India's RE targets and identify actions that may be favorable for integration. Our primary tool is a detailed production cost model, which simulates optimal scheduling and dispatch of available generation in a future year (2022) by minimizing total production costs subject to physical, operational, and market constraints. Our team comprises a core group from the Power System Operation Corporation, Ltd. (POSOCO), which is the national grid operator (with representation from the National, Southern, and Western Regional Load Dispatch Centers) under Ministry of Power, National Renewable Energy Laboratory (NREL), and Lawrence Berkeley National Laboratory (LBNL), and a broader modeling team that includes Central Electricity Authority (CEA), POWERGRID (the central transmission utility, CTU), and State Load Dispatch Centers in Maharashtra, Gujarat, Tamil Nadu, Karnataka, Rajasthan, and Andhra Pradesh. Our model includes high-resolution wind and solar data (forecasts and actuals), unique properties for each generator, CEA/CTU's anticipated buildout of the power system, and enforced state-to-state transmission flows. Assuming the fulfillment of current efforts to provide better access to the physical flexibility of the power system, we find that power system balancing with 100 GW of solar and 60 GW of wind is achievable at 15-minute operational timescales with minimal RE curtailment. This RE capacity meets 22% of total projected 2022 electricity consumption in India with annual RE curtailment of 1.4%, in line with experiences in other countries with significant RE penetrations (Bird et al. 2016). Changes to operational practice can further reduce the cost of operating the power system and reduce RE curtailment. Coordinating scheduling and dispatch over a broader area is the largest driver to reduce costs, saving INR 6300 crore (USD $920 million) annually when optimized regionally. Lowering minimum operating levels of coal plants (from 70% to 40%) is the biggest driver to reduce RE curtailment - from 3.5% down to 0.76%. In fact, this operating property is more influential than faster thermal generation ramp rates in lowering the projected levels of curtailment. While this study does not answer every question relevant to planning for India's 2022 RE targets, it is an important step toward analyzing operational challenges and cost saving opportunities using state-of-the-art power system planning tools. Further analysis can build upon this basis to explore optimal renewable resource and intrastate transmission siting, system stability during contingencies, and the influence of total power system investment costs on customer tariffs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2017

Greening the Grid: Pathways to Integrate 175 Gigawatts of Renewable Energy into India’s Electric Grid, Vol. 1. National Study

The use of renewable energy (RE) sources, primarily wind and solar generation, is poised to grow significantly within the Indian power system. The Government of India has established a target of 175 gigawatts (GW) of installed RE capacity by 2022, including 60 GW of wind and 100 GW of solar, up from 29 GW wind and 9 GW solar at the beginning of 2017. Using advanced weather and power system modeling made for this project, the study team is able to explore operational impacts of meeting India’s RE targets and identify actions that may be favorable for integration. Our primary tool is a detailed production cost model, which simulates optimal scheduling and dispatch of available generation in a future year (2022) by minimizing total production costs subject to physical, operational, and market constraints. Our team comprises a core group from the Power System Operation Corporation, Ltd. (POSOCO), which is the national grid operator (with representation from the National, Southern, and Western Regional Load Dispatch Centers) under Ministry of Power, National Renewable Energy Laboratory (NREL), and Lawrence Berkeley National Laboratory (Berkeley Lab), and a broader modeling team that includes Central Electricity Authority (CEA), POWERGRID (the central transmission utility, CTU), and State Load Dispatch Centers in Maharashtra, Gujarat, Tamil Nadu, Karnataka, Rajasthan, and Andhra Pradesh. Our model includes high-resolution wind and solar data (forecasts and actuals), unique properties for each generator, CEA/CTU’s anticipated buildout of the power system, and enforced state-to-state transmission flows. Assuming the fulfillment of current efforts to provide better access to the physical flexibility of the power system, we find that power system balancing with 100 GW of solar and 60 GW of wind is achievable at 15-minute operational timescales with minimal RE curtailment. This RE capacity meets 22% of total projected 2022 electricity consumption in India with annual RE curtailment of 1.4%, in line with experiences in other countries with significant RE penetrations (Bird et al. 2016). Changes to operational practice can further reduce the cost of operating the power system and reduce RE curtailment. Coordinating scheduling and dispatch over a broader area is the largest driver to reduce costs, saving INR 6300 crore (USD 980 million) annually when optimized regionally. Lowering minimum operating levels of coal plants (from 70% to 40%) is the biggest driver to reduce RE curtailment—from 3.5% down to 0.76%. In fact, this operating property is more influential than faster thermal generation ramp rates in lowering the projected levels of curtailment. While this study does not answer every question relevant to planning for India’s 2022 RE targets, it is an important step toward analyzing operational challenges and cost saving opportunities using state-of-the-art power system planning tools. Further analysis can build upon this basis to explore optimal renewable resource and intrastate transmission siting, system stability during contingencies, and the influence of total power system investment costs on customer tariffs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Conservation Voltage Reduction (CVR) via Two-Timescale Control in Unbalanced Power Distribution Systems

Voltage control devices are employed in power distribution systems to reduce the power consumption by operating the system closer to the lower acceptable voltage limits; this technique is called conservation voltage reduction (CVR). The different modes of operation for system’s legacy devices (with binary control) and new devices (e.g. smart inverters with continuous control) coupled with variable photovoltaic (PV) generation results in voltage fluctuations which makes it challenging to achieve CVR objective. This paper presents a two-timescale control of feeder’s voltage control devices to achieve CVR that includes (1)a centralized controller operating in a slower time-scale to coordinate voltage control devices across the feeder and (2) local controllers operating in a faster timescale to mitigate voltage fluctuations due to PV variability. The centralized controller utilizes a three-phase optimal power flow model to obtain the decision variables for both legacy devices and smart inverters. The local controllers operate smart inverters to minimize voltage fluctuations and restore nodal voltages to their reference values by adjusting the reactive power support. The proposed approach is validated using the IEEE-123 bus (medium-size) and R3-12.47-2 (large-size) feeders. It is demonstrated that the proposed approach is effective in achieving the CVR objective for unbalanced distribution systems.

optimal control, distributed generation, fluctuati↗