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DOE OSTI2021

Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices

Due to the presence of non-linear equations, iterative Green’s function methods can result in multiple different solutions even for simple molecular systems. In contrast to the wave-function methods, a detailed and careful analysis of such molecular solutions was not performed before. In this work, we use two-particle density matrices to investigate local spin and charge correlators that quantify the charge resonance and covalent characters of these solutions. When applied within the unrestricted orbital set, spin correlators elucidate the broken symmetry of the solutions, containing necessary information for building effective magnetic Hamiltonians. Based on GW and GF2 calculations of simple molecules and transition metal complexes, we construct Heisenberg Hamiltonians, four-spin-four-center corrections, and biquadratic spin–spin interactions. These Hamiltonian parameterizations are compared to previous wave-function calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Static actuator-sharing algorithm for concurrent control of multiple plasma properties

Simultaneous regulation of multiple properties in next-generation tokamaks like ITER and fusion pilot plant may require the integration of different plasma control algorithms. Such integration requires the conversion of individual controller commands into physical actuator requests while accounting for the coupling between different plasma properties. This work proposes a tokamak and scenario-agnostic actuator-sharing algorithm (ASA) to perform the above-mentioned command-request conversion and, hence, integrate multiple plasma controllers. The proposed algorithm implicitly solves a quadratic programming (QP) problem formulated to account for the saturation limits and the relation between the controller commands and physical actuator requests. Since the constraints arising in the QP program are linear, the proposed ASA is highly computationally efficient and can be implemented in the tokamak plasma control system in real time. Furthermore, the proposed algorithm is designed to handle real-time changes in the control objectives and actuators’ availability. Nonlinear simulations carried out using the Control Oriented Transport SIMulator illustrate the effectiveness of the proposed algorithm in achieving multiple control objectives simultaneously.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Modeling of the ECCD injection effect on the Heliotron J and LHD plasma stability

The aim of the study is to analyze the stability of the energetic particle modes (EPM) and Alfven Eigenmodes (AE) in Helitron J and LHD plasma if the electron cyclotron current drive (ECCD) is applied. Additionally, the analysis is performed using the code FAR3d that solves the reduced MHD equations describing the linear evolution of the poloidal flux and the toroidal component of the vorticity in a full 3D system, coupled with equations of density and parallel velocity moments for the energetic particle (EP) species, including the effect of the acoustic modes. The Landau damping and resonant destabilization effects are added via the closure relation. The simulation results show that the n = 1 EPM and n = 2 global AE (GAE) in Heliotron J plasma can be stabilized if the magnetic shear is enhanced at the plasma periphery by an increase (co-ECCD injection) or decrease (ctr-ECCD injection) of the rotational transform at the magnetic axis ($\rlap{-} \iota_{0}$). In the ctr-ECCD simulations, the EPM/AE growth rate decreases only below a given $\rlap{-} \iota_{0}$, similar to the ECCD intensity threshold observed in the experiments. In addition, ctr-ECCD simulations show an enhancement of the continuum damping. The simulations of the LHD discharges with ctr-ECCD injection indicate the stabilization of the n = 1 EPM, n = 2 toroidal AE (TAE) and n = 3 TAE, caused by an enhancement of the continuum damping in the inner plasma leading to a higher EP β threshold with respect to the co- and no-ECCD simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Study of the Alfven eigenmodes stability in CFQS plasma using a Landau closure model

The aim of this study is to analyze the stability of the Alfven eigenmodes (AE) in the Chinese First Quasi-axisymmetric Stellarator (CFQS). The AE stability is calculated using the code FAR3d that solves the reduced MHD equations to describe the linear evolution of the poloidal flux and the toroidal component of the vorticity in a full 3D system, coupled with equations of density and parallel velocity moment for the energetic particles (EP) species including the effect of the helical couplings and acoustic modes. The Landau damping and resonant destabilization effects are added in the model by a given closure relation. The simulation results indicate the destabilization of n = 1 to 4 AEs by EP during the slowing down process, particularly n = 1 and n = 2 toroidal AEs (TAE), n = 3 elliptical AE (EAE) and n = 4 non circular AE (NAE). If the resonance is caused by EPs with an energy above 17 keV (weakly thermalized EP), n = 2 EAEs and n = 3 NAEs are unstable. On the other hand, EPs with an energy below 17 keV (late thermalization stage) lead to the destabilization of n = 3 and n = 4 TAEs. The simulations for an off-axis NBI injection indicate the further destabilization of n = 2 to 4 AEs although the growth rate of the n = 1 AEs slightly decreases, so no clear optimization trend with respect to the NBI deposition region is identified. In addition, n = 2, 4 helical AE (HAE) are unstable above an EP β threshold. Also, if the thermal β of the simulation increases (higher thermal plasma density) the AE stability of the plasma improves. Overall, the simulations including the effect of the finite Larmor radius and electron-ion Landau damping show the stabilization of the n = 1 to 4 EAE/NAEs as well as a decrease of the growth rate and frequency of the n = 1 to 4 BAE/TAEs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Refining the two-band model for highly compensated semimetals using thermoelectric coefficients

In studying compensated semimetals, the two-band model has proven extremely useful in capturing electrical conductivity under magnetic field, as a function of density and mobility of electronlike and holelike carriers. However, it rarely offers practical insight into magnetothermoelectric properties. Here, in this work, we report the field dependence of thermoelectric (TE) coefficients in a highly compensated semimetal NbSb 2 , where we find the Seebeck (𝑆 𝑥⁢𝑥 ) and Nernst (𝑆 𝑥⁢𝑦 ) coefficients increase quadratically and linearly with applied magnetic field, respectively. Such field dependence was predicted in previous work that studied a system of two parabolic bands, within semiclassical Boltzmann transport theory when the following two conditions are simultaneously met: 𝜔 𝑐 ⁢𝜏 ≫ 1 and tan ⁡𝜃 𝐻 ≪ 1, where 𝜔 𝑐 and 𝜏 refer to the cyclotron frequency and relaxation time, respectively, and 𝜃 𝐻 is the Hall angle. Under these conditions, we find the field dependence of the TE coefficients directly provides a relation between the electronlike (𝑛 𝑒 ) and holelike (𝑛 ℎ ) carrier densities, which in turn can be used to refine two-band model fitting. With this, we find the compensation factor ($\frac{|Δ⁢𝑛|}{𝑛_{𝑒}}$, where Δ⁢𝑛 = 𝑛 𝑒 −𝑛 ℎ ) of NbSb 2 is two orders of magnitude smaller than what was found in unrestricted fitting, resulting in a larger saturation-field scale for magnetoresistance. Within the same framework of the semiclassical theory, we also deduce that the thermoelectric Hall angle tan⁡ 𝜃 𝛾 = $\frac{𝑆_{𝑥⁢𝑦}}{𝑆_{𝑥⁢𝑥}}$ can be expressed as ($\frac{Δ⁢𝑛}{𝑛_{𝑒}}$ ×𝜔 𝑐 ⁢𝜏) −1 , which serves as a parameter to predict the degree of compensation. Our findings offer crucial insights into identifying empirical conditions for field-induced enhancement of TE performance and into engineering-efficient thermoelectric devices based on semimetallic materials.

electrical conductivity↗

DOE OSTI2022

Quantum-inspired method for solving the Vlasov-Poisson equations

Kinetic simulations of collisionless (or weakly collisional) plasmas using the Vlasov equation are often infeasible due to high-resolution requirements and the exponential scaling of computational cost with respect to dimension. Recently, it has been proposed that matrix product state (MPS) methods, a quantum-inspired but classical algorithm, can be used to solve partial differential equations with exponential speed-up, provided that the solution can be compressed and efficiently represented as a MPS within some tolerable error threshold. Here, in this work, we explore the practicality of MPS methods for solving the Vlasov-Poisson equations for systems with one coordinate in space and one coordinate in velocity, and find that important features of linear and nonlinear dynamics, such as damping or growth rates and saturation amplitudes, can be captured while compressing the solution significantly. Furthermore, by comparing the performance of different mappings of the distribution functions onto the MPS, we develop an intuition of the MPS representation and its behavior in the context of solving the Vlasov-Poisson equations, which will be useful for extending these methods to higher-dimensional problems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Magnetic Field Mapping of a 2.5 T Fixed-Field HTS Gantry Magnet for Proton Therapy

We present results from testing a high-temperature superconducting (HTS) magnet prototype for proton therapy. This magnet is specifically designed for a novel rotating gantry capable of delivering the entire proton beam energy range (70225 MeV) while maintaining a fixed magnetic field in the superconducting magnets. The gantry layout simplifies the magnet design, enabling the use of straight, flat racetrack Bi-2223 (DI-BSCCO) coil technology and operation at higher temperatures (1015 K). The magnet has a non-linear field distribution for bending and focusing the proton beams. To validate this feature, we developed a system for measuring the magnetic field distribution in the magnet aperture. We present the design of this hall probe array and experimental results from two different magnet tests at 4.2 K in a liquid helium bath. These results are compared with the simulated field distribution and discussed in the context of the required field quality for the application.

Mosat, M↗

DOE OSTI2024

Microgrid Service Restoration Incorporating Unmonitored Automatic Voltage Controllers and Net Metered Loads

Islanded microgrids may experience voltage and frequency instability due to uncontrolled state changes of voltage regulation devices and inaccurate demand forecasts. Uncontrolled state changes can occur if optimal microgrid restoration and dispatch algorithms, used for generating control commands for distributed energy resources, do not incorporate the behavior of automatic controllers of voltage regulation devices. Inaccurate demand forecasts may be encountered since post-outage demand of behind-the-meter net metered (NM) loads can vary significantly from their historical NM profiles. Here, this paper proposes an optimization formulation which allows optimal control of voltage regulators and capacitor banks without remote control and communication capabilities. A generalized demand model for NM loads is proposed which incorporates the cold load pickup phenomenon and their time varying post-outage demand in accordance with the IEEE 1547 standard. The time dependent optimal control formulation and the NM demand model are integrated in a sequential microgrid restoration algorithm by linearization of the involved logic propositions. A detailed case study on the unbalanced IEEE 123-node test system in OpenDSS validates the effectiveness of the proposed approach.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2020

Internal Standards for Quantitative Analysis of Chemical Warfare Agents by the GC/MS Method: Nerve Agents

General conditions and requirements for an internal standard useful in the determination of chemical warfare agents (CWAs) by the method of gas chromatography coupled with mass detection (GC/MS) were defined. The determination is based on a GC/MS analysis of a mixture of a CWA with an internal standard, conversion of the TIC chromatogram to a chromatogram extracted at a particular m / z ratio, and calculation of the CWA concentration from the internal standard concentration, response factor, and chromatographic peak areas. Available internal standards were identified, and they were verified for seven organophosphorus nerve-paralysing agents. Corresponding response factors were determined as a ratio of gradients of the linear functions of the peak area and compound concentration. Linearity, repeatability, and accuracy of the measurements were evaluated. The determination can be performed on all GC/MS systems of the Fire Rescue Service of the Czech Republic (FRS), where no CWA standards are available.

Capoun, Tomas↗

DOE OSTI2024

Nonlinear refraction and absorption properties of optical materials for high-peak-power long-wave-infrared lasers

Optical materials transparent in the CO 2 laser wavelength range have been evaluated regarding their suitability for components in ultrashort-pulse (≤ a few ps), high-peak-power (≥ a few TW) long-wave infrared (LWIR) lasers. We provide values for the nonlinear refractive index ( n 2 ) for seventeen materials, and onsets for nonlinear absorption for eleven materials. Characterizations were performed using a 2 ps laser pulse at λ =9.2 μ m. This paper methodically presents the newly acquired data in conjunction with existing literature on linear optical properties, establishing it as a comprehensive reference for designing high-peak-power LWIR laser systems.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

Transient Efficiency Flexibility and Reliability Optimization of Coal-Fired Power Plants: Model-Predictive Control Library Development (Report)

This document pertains to the reporting requirements of DOE contract FE-0031767. The document covers the development of a model predictive control (MPC) library for implementing MPC for a general dynamic system. The library is implemented in a standardized manner in Matlab/Simulink, where core functions on model prediction, linearization and formulation and solution of a quadratic programming (QP) optimization problem is done in the core library - independent of the specific application. The user can provide the application-specific dynamic model in continuous and discrete time, to rapidly implement and test the MPC performance in a desktop simulation. The MPC optimization objective and constraints are also easily configured via an Excel file to allow iterative refinement as needed. Finally, the MPC library enables a rapid deployment to a target environment through auto C-code generation and containerization. The MPC library works seamlessly with the model based estimation (MBE) library to obtain the overall output feedback control solution. In this program, the reduced order model (ROM) of a coal-fired power plant (CFPP) is used to implement and test the MPC solution.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2022

Testing and Expertise for Marine Energy (TEAMER) Program Support - Numerical Modeling Assistance for iProTech's "PIP" WEC Device: Cooperative Research and Development Final Report, CRADA Number CRD-20-17303

Develop a time-domain, 3 degree of freedom numerical model of IProTech's PIP device, including power take-off (PTO), that can be used to develop control algorithms and establish a baseline technology performance level (TPL). This is important to IProTech because having a good numerical model allows IProTech to optimize design and control algorithms on an ongoing basis. A baseline TPL enables the PIP technology to be benchmarked against other wave energy converter (WEC) concepts, providing (i) justification (or not) for investment in wave tank model testing, (ii) identifying optimum design parameters and control algorithms for the test model, (iii) specifying test conditions and (iv) interpreting wave tank test results. An accredited WEC-Sim model of the PIP device is an essential tool for further development of the technology. 1) The development of numerical models of the PIP concept will enable iProTech to evaluate the potential performance of this concept, and to investigate how sensitive the device is to different variables within the system (e.g. hydraulic components, geometry dimensions, etc.) 2) The numerical models were developed with WEC-Sim and PTO-Sim -- the de-facto industry standard WEC numerical modeling tools. A detailed model of the system's hydraulic circuit was developed with PTO-Sim. However, WEC-Sim is based on linear hydrodynamics and has several limitations; validation against high fidelity models/physical scale models would help to build confidence in the results.

16 TIDAL AND WAVE POWER↗

DOE OSTI2022

Sequential optical response suppression for chemical mixture characterization

The characterization of mixtures of non-interacting, spectroscopically similar quantum components has important applications in chemistry, biology, and materials science. We introduce an approach based on quantum tracking control that allows for determining the relative concentrations of constituents in a quantum mixture, using a single pulse which enhances the distinguishability of components of the mixture and has a length that scales linearly with the number of mixture constituents. To illustrate the method, we consider two very distinct model systems: mixtures of diatomic molecules in the gas phase, as well as solid-state materials composed of a mixture of components. A set of numerical analyses are presented, showing strong performance in both settings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Gravitational Self-force Errors of Poisson Solvers on Adaptively Refined Meshes

An error in the gravitational force that the source of gravity induces on itself (a self-force error) violates both the conservation of linear momentum and the conservation of energy. If such errors are present in a self-gravitating system and are not sufficiently random to average out, the obtained numerical solution will become progressively more unphysical with time: the system will acquire or lose momentum and energy due to numerical effects. In this paper, we demonstrate how self-force errors can arise in the case where self-gravity is solved on an adaptively refined mesh when the refinement is nonuniform. Here, we provide the analytical expression for the self-force error and numerical examples that demonstrate such self-force errors in idealized settings. We also show how these errors can be corrected to an arbitrary order by straightforward addition of correction terms at the refinement boundaries.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

ACDC (Automated Campbell Diagram Code) [SWR-26-042]

This application provides a web-based graphical user interface to generating Campbell Diagrams and visualizing mode shapes for OpenFAST turbine models. Determining the aeroelastic stability and dynamic characteristics of wind turbines is a critical step in turbine design and analysis. Historically, extracting natural frequencies and mode shapes from OpenFAST—the industry-standard whole-turbine simulation code—has been a fragmented and tedious process. It required manual model configuration, command-line linearization execution, and complex post-processing via proprietary scripts to handle rotating-frame dynamics. To address these workflow bottlenecks, we present the Automated Campbell Diagram Code (ACDC), an open-source graphical software tool developed by the National Laboratory of the Rockies (NLR) under the DOE-funded Distributed Wind Aeroelastic Modeling (dWAM) project. ACDC streamlines the end-to-end linearization and stability analysis workflow into a single, intuitive cross-platform application. The software guides users through OpenFAST model configuration, definition of operating points, and the automated execution of steady-state trim and linearization simulations. Under the hood, ACDC automates the complex mathematical post-processing steps required for rotating systems, including Multi-Blade Coordinate (MBC) transformations, eigenanalysis, and advanced modal tracking utilizing the Modal Assurance Criterion (MAC) and spectral clustering. Finally, ACDC processes these results to automatically generate Campbell diagrams and features a robust 3D visualization engine to animate full-system mode shapes. By eliminating the reliance on external post-processing environments and manual data manipulation, ACDC significantly accelerates dynamic analysis and lowers the barrier to entry for wind energy researchers and engineers.

Summerville, Brent [National Laboratory of the Roc↗

DOE OSTI2021

Network-Level Optimization for Unbalanced Power Distribution System: Approximation and Relaxation

The nonlinear programming (NLP) problem to solve distribution-level optimal power flow (D-OPF) poses convergence issues and does not scale well for unbalanced distribution systems. The existing scalable D-OPF algorithms either use approximations that are not valid for an unbalanced power distribution system, or apply relaxation techniques to the nonlinear power flow equations that do not guarantee a feasible power flow solution. In this paper, we propose scalable D-OPF algorithms that simultaneously achieve optimal and feasible solutions by solving multiple iterations of approximate, or relaxed, D-OPF subproblems of low complexity. The first algorithm is based on a successive linear approximation of the nonlinear power flow equations around the current operating point, where the D-OPF solution is obtained by solving multiple iterations of a linear programming (LP) problem. The second algorithm is based on the relaxation of the nonlinear power flow equations as conic constraints together with directional constraints, which achieves optimal and feasible solutions over multiple iterations of a second-order cone programming (SOCP) problem. Finally, it is demonstrated that the proposed algorithms are able to reach an optimal and feasible solution while significantly reducing the computation time as compared to an equivalent NLPD-OPF model for the same distribution system.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

RM3 Wave Tank Validation Model

An approximately 1/75th scale point absorber wave energy absorber was built to validate the testing systems of a 16k gallon single paddle wave tank. The model was build based on the RM3 design and incorporated a linear position sensor, a force transducer, and wetness detection sensors. The data set also includes motion tracking data of the device's two bodies acquired from 4x Qualisys cameras. The tank wave spectrum is measured by 4 ultrasonic water height sensors.

16 TIDAL AND WAVE POWER↗

DOE OSTI2021

Substation-Level Grid Topology Optimization Using Bus Splitting

Operations of substation circuit breakers are important for maintenance needs and topology reconfiguration in power systems. Bus splitting is one type of topology change where the two bus bars at a substation can become electrically disconnected under certain actions of circuit breakers. Because these events involve detailed substation modeling, they are typically not considered in routine power system operation and control. In this paper, an improved substation-level topology optimization framework is developed by expanding traditional line switching decisions by breaker-level bus splitting, which can further reduce grid congestion and generation costs. A tight McCormick relaxation is proposed to reformulate the bilinear terms in the resultant optimization problem to linear inequality constraints. Thus, a tractable mixed-integer linear program reformulation is attained that allows for efficient solutions in real-time operations. Numerical studies on the IEEE 14-bus and 118-bus systems demonstrate the computational performance and economic benefits of the proposed topology optimization approach.

bus split↗