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DOE OSTI2022

Inadequacy of current approaches for characterizing membrane transport properties at high salinities

Cost optimal design of osmotic membrane processes requires an accurate estimate of membrane transport parameters across their full operational range. However, standard approaches for estimating these parameters rely on empirical methods, the accuracy of which remains unquantified as a function of temperature, salinity, and measurement error. Herein, we present a systematic accuracy analysis of previously developed methods for estimation of membrane transport properties in reverse osmosis, high-pressure reverse osmosis, forward osmosis, pressure retarded reverse osmosis, and osmotically assisted reverse osmosis. We use a Monte Carlo approach to sample the full range of feasible membrane water permeabilities, salt permeabilities, structural parameters, and operating conditions for these processes. These material and process parameters are then incorporated into a physical transport model for each process. Our analysis shows that the statistical uncertainty of current empirical methods for estimating membrane parameters increases by 5 times from low-salinity to high-salinity conditions. Here, the result of this work demonstrates that empirical methods are inadequate for precisely estimating membrane transport properties at high salinity and highlight a critical need for the development of statistically validated higher accuracy methods.

42 ENGINEERING↗

DOE OSTI2020

Impurity temperature screening in stellarators close to quasisymmetry

Impurity temperature screening is a favourable neoclassical phenomenon involving an outward radial flux of impurity ions from the core of fusion devices. Quasisymmetric magnetic fields lead to intrinsically ambipolar neoclassical fluxes that give rise to temperature screening for low enough $\unicode[STIX]{x1D702}^{-1}\equiv d\ln n/d\ln T$ . In contrast, neoclassical fluxes in generic stellarators will depend on the radial electric field, which is predicted to be inward for ion-root plasmas, potentially leading to impurity accumulation. Here, we examine the impurity particle flux in a number of approximately quasisymmetric stellarator configurations and parameter regimes while varying the amount of symmetry breaking in the magnetic field. For the majority of this work, neoclassical fluxes have been obtained using the SFINCS drift-kinetic equation solver with electrostatic potential $\unicode[STIX]{x1D6F7}=\unicode[STIX]{x1D6F7}(r)$ , where $r$ is a flux-surface label. Results indicate that achieving temperature screening is possible, but unlikely, at low-collisionality reactor-relevant conditions in the core. Thus, the small departures from symmetry in nominally quasisymmetric stellarators are large enough to significantly alter the neoclassical impurity transport. A further look at the magnitude of these fluxes when compared to a gyro-Bohm turbulence estimate suggests that neoclassical fluxes are small in configurations optimized for quasisymmetry when compared to turbulent fluxes.

Physics↗

DOE OSTI2022

Multi-qubit entanglement and algorithms on a neutral-atom quantum computer

Gate model quantum computers promise to solve currently intractable computational problems if they can be operated at scale with long coherence times and high fidelity logic. Neutral atom hyperfine qubits provide inherent scalability due to their identical characteristics, long coherence times, and ability to be trapped in dense multi-dimensional arrays. Combined with the strong entangling interactions provided by Rydberg states, all the necessary characteristics for quantum computation are available. Here we demonstrate several quantum algorithms on a programmable gate model neutral atom quantum computer in an architecture based on individual addressing of single atoms with tightly focused optical beams scanned across a two-dimensional array of qubits. Preparation of entangled Greenberger-Horne-Zeilinger (GHZ) states with up to 6 qubits, quantum phase estimation for a chemistry problem, and the Quantum Approximate Optimization Algorithm (QAOA) for the MaxCut graph problem are demonstrated. These results highlight the emergent capability of neutral atom qubit arrays for universal, programmable quantum computation, as well as preparation of non-classical states of use for quantum enhanced sensing.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Mechanism of enhanced critical fields and critical current densities of MgB2 wires with C/Dy$^{2}$O3 co-additions

A series of monofilamentary powder-in-tube MgB2 wires were fabricated with 2 mol. % C doping and co-additions of 0–3 wt. % Dy2O3. Irreversibility fields (μ0Hirr), upper critical fields (μ0Hc2), and transport critical currents were measured, and from these quantities, anisotropies (γ) and electronic diffusivities (Dπ,σ) were estimated. The addition of 1 wt. % Dy2O3 to already optimally C-doped MgB2 wires produced higher Hc2//ab, Hc2//c, and Hirr values at 4.2 K. In addition, the critical current density, Jc, increased with Dy2O3 concentration up to 1 wt. % where non-barrier Jc reached 4.35 × 104 A/cm2 at 4.2 K, 10 T. At higher temperatures, for example, 20 K and 5 T, co-additions of 2 mol. % C and 2 wt. % Dy2O3 improved non-barrier Jc by 40% and 93% compared to 2 and 3 mol. % C doping, respectively. On the other hand, measurements of Tc showed that C/Dy2O3 co-additions increase interband scattering rates at a lower rate than C doping does (assuming C doping levels giving similar levels of low-T μ0Hc2 increase as co-addition). Comparisons to a two-band model for μ0Hc2 in MgB2 allowed us to conclude that the increases in Hc2//ab, Hc2//c, and Hirr (as well as concomitant increases in high-field Jc) with Dy2O3 addition are consistent with increases primarily in intraband scattering. This suggests C/Dy2O3 co-addition to be a more promising candidate for improving non-barrier Jc of MgB2 at temperatures above 20 K.

36 MATERIALS SCIENCE↗

DOE OSTI2023

High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

Quantum chemical calculations on atomistic systems have evolved into a standard approach to studying molecular matter. These calculations often involve a significant amount of manual input and expertise, although most of this effort could be automated, which would alleviate the need for expertise in software and hardware accessibility. Here, we present the AutoRXN workflow, an automated workflow for exploratory high-throughput electronic structure calculations of molecular systems, in which (i) density functional theory methods are exploited to deliver minimum and transition-state structures and corresponding energies and properties, (ii) coupled cluster calculations are then launched for optimized structures to provide more accurate energy and property estimates, and (iii) multi-reference diagnostics are evaluated to back check the coupled cluster results and subject them to automated multi-configurational calculations for potential multi-configurational cases. All calculations are carried out in a cloud environment and support massive computational campaigns. Key features of all components of the AutoRXN workflow are autonomy, stability, and minimum operator interference. We highlight the AutoRXN workflow with the example of an autonomous reaction mechanism exploration of the mode of action of a homogeneous catalyst for the asymmetric reduction of ketones.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Static and dynamic magnetic properties of honeycomb lattice antiferromagnets Na 2 M 2 TeO 6 , M = Co and Ni

The magnetic structures and spin dynamics of Na 2 CO 2 TeO 6 and Na 2 Ni 2 TeO 6 are investigated by means of elastic and inelastic neutron scattering measurements and the results are discussed in the context of a generalized Kitaev-Heisenberg model on a honeycomb lattice with strong spin-orbit coupling. The large number of parameters involved in the Hamiltonian model is evaluated by using an iterative optimization algorithm capable of extracting model solutions and simultaneously estimating their uncertainty. The analyses indicate that both Co 2+ (d 7 ) and Ni 2+ (d 8 ) antiferromagnets realize bond-dependent anisotropic nearest-neighbor interactions and support the theoretical predictions for the realization of Kitaev physics in 3 d electron systems with effective spins S = 1/2 and 1. By studying the Na-doped system Na 2.4 Ni 2 TeO 6 , we show that the control of Na content can provide an effective route for fine-tuning the magnetic lattice dimensionality, as well as to controlling the bond-dependent anisotropic interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

A Machine Learning based Approach of Estimating Equivalent Circuit Model Parameters at Different SoCs of Li-ion Batteries from Voltage Relaxation

Abstract: In this study, an approach of estimating the equivalent circuit model (ECM) parameters for Li-ion batteries (LIBs) is proposed based on the voltage value at different intervals while relaxing the LIB after discharge. The typical approach for estimating ECM parameters of a LIB is to conduct electrochemical impedance spectroscopy (EIS) measurements at different frequencies and fit them to a predefined circuit model, which requires additional measuring arrangements and specialized devices. The proposed methodology utilizes four different voltages at 0s, 60s, 360s, and 1800s alongside the specific state of charge (SoC) value for a specific constant discharge current value of ~1C until the relaxation stage to train and evaluate three regression-based machine learning models— Support Vector Regression (SVR), Extreme Gradient Boosting (XGBoost), and Gaussian Process Regression (GPR)—for estimating the ECM parameters of the selected model. Bayesian optimization is employed for hyperparameter tuning to achieve optimal performance for all the regressor models, among which, the GPR provided the best performance with the root-mean-squared error (RMSE) of less than 4x10-4 on average for the resistive components and less than 0.27 for capacitive components with excellent R2 scores. The simplicity of the approach enables it to eliminate the need for sophisticated measuring equipment and computation power.

Sagar, Md. Samiul [The University of Alabama (UA)]↗

DOE OSTI2026

FIREFLY: heat load and particle exhaust approximations for rapid evaluation of divertor designs

The divertor in a magnetic confinement fusion reactor is an essential component for power dissipation and particle removal. The FIREFLY package for rapid evaluation of divertor designs is presented as an extension of the FLARE code for field line reconstruction from a flux tube mesh. First, divertor loads are approximated with a simplified heat transport model. Neutralized particles are then sampled from the resulting load distribution, and the EIRENE code is used to track molecules and atoms in a plasma background while accounting for dissociation, charge exchange and ionization. Particles are removed on pumping surfaces in order to estimate the exhaust efficiency for a given divertor geometry. Optimization of the divertor geometry for more efficient particle exhaust is explored by using W7-X as an example, and the sensitivity to model parameters for the plasma background in the proxy calculations is evaluated.

mesh generation, magnetic field lines, scrape-off ↗

DOE OSTI2020

Single Episode Policy Transfer in Reinforcement Learning

Transfer and adaptation to new unknown environmental dynamics is a key challenge for reinforcement learning (RL). An even greater challenge is performing near-optimally in a single attempt at test time, possibly without access to dense rewards, which is not addressed by current methods that require multiple experience rollouts for adaptation. To achieve single episode transfer in a family of environments with related dynamics, we propose a general algorithm that optimizes a probe and an inference model to rapidly estimate underlying latent variables of test dynamics, which are then immediately used as input to a universal control policy. This modular approach enables integration of state-of-the-art algorithms for variational inference or RL. Moreover, our approach does not require access to rewards at test time, allowing it to perform in settings where existing adaptive approaches cannot. In diverse experimental domains with a single episode test constraint, we report our method significantly outperforms existing adaptive approaches and shows favorable performance against baselines for robust transfer.

42 ENGINEERING↗

DOE OSTI2023

Techno-Economic Analysis for a Potential Geothermal District Heating System in Tuttle, Oklahoma: Preprint

Geothermal deep direct use (DDU) has potential across a wide swath of the United States but is underutilized due to challenging project economics associated with developing a deep geothermal resource for a large-scale and variable heat demand. The National Renewable Energy Laboratory (NREL) and University of Oklahoma evaluated the feasibility of a geothermal district heating (GDH) and cooling system in two schools and 250 houses by utilizing existing oil and gas (O&G) wells in Tuttle, Oklahoma. Heating and cooling demand in the two schools and a typical single-family house were modeled using EnergyPlus building energy simulation software. The modeling results indicated that annual heating demand in two schools and 250 houses is approximately 2.61 GWhth, and cooling demand in the two schools is approximately 2.65 GWhth. In this scope, the techno-economic analysis (TEA) was conducted using the GEOPHIRES tool combined with the TOUGH2 reservoir simulator. The reservoir performance, including geothermal heat production capacity, was modeled by the reservoir simulator TOUGH2. Then, levelized cost of heat (LCOH) was calculated using GEOPHIRES version 3.0, which includes new features such as hourly heat load optimization and peak performance evaluation. Geothermal reservoir temperature was estimated as 90.5 degrees C at a total depth of 3.3 km by the regional average temperature gradient of 22.8 degrees C/km and validated by cation geothermometer calculations. Four production scenarios with two different well configurations and two different heat load profiles have been developed for well flow rates ranging between 3.1 kg/s and 9.3 kg/s. The LCOH of the district heating and cooling system was calculated between $95 and $210/MWh ($28/MMBtu to $62/MMBtu) for four different production scenarios. Typical natural gas prices for residential customers in Oklahoma have ranged from 9 to 19 $/MMBtu over the past decade, which indicates a challenge for deployment of such a GDH system.

deep direct-use↗

DOE OSTI2023

Techno-Economic Analysis for a Potential Geothermal District Heating System in Tuttle, Oklahoma

deep direct-use↗

DOE OSTI2023

Adaptive, Active Learning, and Multifidelity Monte Carlo Methods in the MOOSE Stochastic Tools Module

MOOSE is an open-source computational platform for constructing multi-physics models and executing them in a massively parallel fashion. It has a stochastic tools module (STM) for forward/inverse uncertainty quantification (UQ) and surrogate modeling. This presentation details some recent developments to the STM with respect to the implementation of adaptive, active learning, and multifidelity Monte Carlo methods for forward UQ of computational models. Specifically, the adaptive Monte Carlo methods include Markov Chain Monte Carlo (MCMC)-driven algorithms like adaptive importance sampling and parallelized subset simulation for statistical QoI estimation, rare events analysis, and stochastic gradient-free optimization. The active learning methods include Gaussian Process (GP) surrogates and their training via Adam optimization, design of acquisition functions, and integration with samplers like Monte Carlo, adaptive importance, and parallelized subset simulation. These active learning methods are also designed to work in a batch mode, wherein, the required calls to the full computational model are executed in parallel whenever a user-specified batch size is met. The multifidelity methods in STM are broadly divided into two categories: hierarchical, where a defined hierarchy exists among the low-fidelity models, and peer, where all the low-fidelity models are treated equally. A GP surrogate is used to learn the differences between the low- and high-fidelity models in both multifidelity categories, and acquisition functions from the active learning classes are used to decide whether to rely on a low-fidelity model or call the expensive high-fidelity model. Alongside the software description and usage, applications are also presented to nuclear engineering computational models including a TRISO nuclear fuel particle, a reactor pressure vessel, and a heat-pipe microreactor.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Adaptive pruning-based optimization of parameterized quantum circuits

Abstract Variational hybrid quantum–classical algorithms are powerful tools to maximize the use of noisy intermediate-scale quantum devices. While past studies have developed powerful and expressive ansatze, their near-term applications have been limited by the difficulty of optimizing in the vast parameter space. In this work, we propose a heuristic optimization strategy for such ansatze used in variational quantum algorithms, which we call ‘parameter-efficient circuit training (PECT)’. Instead of optimizing all of the ansatz parameters at once, PECT launches a sequence of variational algorithms, in which each iteration of the algorithm activates and optimizes a subset of the total parameter set. To update the parameter subset between iterations, we adapt the Dynamic Sparse Reparameterization scheme which was originally proposed for training deep convolutional neural networks. We demonstrate PECT for the Variational Quantum Eigensolver, in which we benchmark unitary coupled-cluster ansatze including UCCSD and k -UpCCGSD, as well as the Low-Depth Circuit Ansatz (LDCA), to estimate ground state energies of molecular systems. We additionally use a layerwise variant of PECT to optimize a hardware-efficient circuit for the Sycamore processor to estimate the ground state energy densities of the one-dimensional Fermi-Hubbard model. From our numerical data, we find that PECT can enable optimizations of certain ansatze that were previously difficult to converge and more generally can improve the performance of variational algorithms by reducing the optimization runtime and/or the depth of circuits that encode the solution candidate(s).

Physics↗

DOE OSTI2020

Near-optimal ground state preparation

Preparing the ground state of a given Hamiltonian and estimating its ground energy are important but computationally hard tasks. However, given some additional information, these problems can be solved efficiently on a quantum computer. We assume that an initial state with non-trivial overlap with the ground state can be efficiently prepared, and the spectral gap between the ground energy and the first excited energy is bounded from below. With these assumptions we design an algorithm that prepares the ground state when an upper bound of the ground energy is known, whose runtime has a logarithmic dependence on the inverse error. When such an upper bound is not known, we propose a hybrid quantum-classical algorithm to estimate the ground energy, where the dependence of the number of queries to the initial state on the desired precision is exponentially improved compared to the current state-of-the-art algorithm proposed in [Ge et al. 2019]. These two algorithms can then be combined to prepare a ground state without knowing an upper bound of the ground energy. We also prove that our algorithms reach the complexity lower bounds by applying it to the unstructured search problem and the quantum approximate counting problem.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Robust historical evapotranspiration trends across climate regimes

Evapotranspiration (ET) links the hydrological, energy and carbon cycles on the land surface. Quantifying ET and its spatio-temporal changes is also key to understanding climate extremes such as droughts, heatwaves and flooding. Regional ET estimates require reliable observation-based gridded ET datasets, and while many have been developed using physically based, empirically based and hybrid techniques, their efficacy, and particularly the efficacy of their uncertainty estimates, is difficult to verify. In this work, we extend the methodology used in Hobeichi et al. (2018) to derive two new versions of the Derived Optimal Linear Combination Evapotranspiration (DOLCE) product, with observationally constrained spatio-temporally varying uncertainty estimates, higher spatial resolution, more constituent products and extended temporal coverage (1980–2018). After demonstrating the efficacy of these uncertainty estimates with out-of-sample testing, we derive novel ET climatology clusters for the land surface, based on the magnitude and variability of ET at each location on land. The new clusters include three wet and three dry regimes and provide an approximation of Köppen–Geiger climate classes. The verified uncertainty estimates and extended time period then allow us to examine the robustness of historical trends spatially and in each of these six ET climatology clusters. We find that despite robust decreasing ET trends in some regions these do not correlate with behavioural ET clusters. Each cluster, and the majority of the Earth's surface, shows clear robust increases in ET over the recent historical period. The new datasets DOLCE V2.1 and DOLCE V3 can be used for benchmarking global ET estimates and for examining ET trends respectively.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Economic Evaluation of a Coupled Nuclear Power Plant and Hydrogen Production Facility: A Case Study

This study optimized the design sizes and operation of a power-to-hydrogen-to-power integrated energy system to allow a baseload power plant to operate flexibly in the energy market. In collaboration with a utility industry partner, the system, consisting of an electrolyzer, compressors, storage tank, and fuel cell, was optimized under conditions specific to the proposed project at the site of a nuclear power plant. The Design Integration and Synthesis Platform to Advance Tightly Coupled Hybrid Energy Systems (DISPATCHES) maximized net present value by optimizing sizing of components and dispatch decisions. Revenues included sale of electricity, capacity payments typical of the New York Independent System Operator, and the section 45V hydrogen production tax credit of the Inflation Reduction Act of 2022 (the tax credit was assumed to be available to legacy plants in the absence of clear guidance at present). Under default assumptions which excluded many capital expenditures, the base case optimized solution had a net present value of $\$$1.4 million over a 30 year lifetime, with a 0.365 MW fuel cell operating nearly continuously and 85% of revenues supplied by the hydrogen production tax credit (which was counted as a revenue regardless of profit, thus assuming credit monetization or offset of taxes within the larger firm was possible in all years). Beyond the base case, a sensitivity study elucidated drivers of the economics as capacity payment rate and hydrogen production tax credit rate vary. Additional sensitivity studies also extended results to variation of other, previously fixed parameters, including the fuel cell capital cost, and to imposition of further constraints. Optimization was also repeated for the default assumptions but recognizing tax credits upon use of hydrogen rather than upon its production, producing no change in the optimal solution. Most notably, capacity payments above $\$$15/kW-month drove optimal fuel cells multiple times larger than those with the default estimated capacity payment of $\$$2.5/kW-month (approaching 11 vs. 0.365 MW), and these larger fuel cells operated rarely (capacity factors of ~0.03). Furthermore, when the hydrogen production tax credit was provided for only 10 years, under the specific assumptions of this study (e.g., neither site preparation costs nor electrolyzer capital cost counted), the optimal solution avoided economic loss by ceasing system operation after the 10th year. Viewed broadly, this study demonstrated the capabilities of DISPATCHES, which can be user-adapted to serve other industrial case studies.

08 HYDROGEN↗

DOE OSTI2020

Influence of Time and Frequency Domain Wave Forcing on the Power Estimation of a Wave Energy Converter Array

Industry-specific tools for analyzing and optimizing the design of wave energy converters (WECs) and associated power systems are essential to advancing marine renewable energy. This study aims to quantify the influence of phase information on the device power output of a virtual WEC array. We run the phase-resolving wave model FUNWAVE-TVD (Total Variation Diminishing) to generate directional waves at the PacWave South site offshore from Newport, Oregon, where future WECs are expected to be installed for testing. The two broad cases presented correspond to mean wave climates during warm months (March–August) and cold months (September–February). FUNWAVE-TVD time series of sea-surface elevation are then used in WEC-Sim, a time domain numerical model, to simulate the hydrodynamic response of each device in the array and estimate their power output. For comparison, WEC-Sim is also run with wave energy spectra calculated from the FUNWAVE-TVD simulations, which do not retain phase information, and with wave spectra computed using the phase-averaged model Simulating WAves Nearshore (SWAN). The use of spectral data in WEC-Sim requires a conversion from frequency to time domain by means of random superposition of wave components, which are not necessarily consistent because of the linear assumption implicit in this method. Thus, power response is characterized by multiple realizations of the wave climates.

13 HYDRO ENERGY↗

DOE OSTI2025

Optimal Power Management for Large-Scale Battery Energy Storage Systems via Bayesian Inference

Large-scale battery energy storage systems (BESS) have found ever-increasing use across industry and society to accelerate clean energy transition and improve energy supply reliability and resilience. However, their optimal power management poses significant challenges: the underlying high-dimensional nonlinear nonconvex optimization lacks computational tractability in real-world implementation, and the uncertainty of the exogenous power demand makes exact optimization difficult. This paper presents a new solution framework to address these bottlenecks. The solution pivots on introducing power-sharing ratios to specify each cell’s power quota from the output power demand. To find the optimal power-sharing ratios, we formulate a nonlinear model predictive control (NMPC) problem to achieve power-loss-minimizing BESS operation while complying with safety, cell balancing, and power supply-demand constraints. We then propose a parameterized control policy for the power-sharing ratios, which utilizes only three parameters, to reduce the computational demand in solving the NMPC problem. This policy parameterization allows us to translate the NMPC problem into a Bayesian inference problem for the sake of 1) computational tractability, and 2) overcoming the nonconvexity of the optimization problem. We leverage the ensemble Kalman inversion technique to solve the parameter estimation problem. Concurrently, a low-level control loop is developed to seamlessly integrate our proposed approach with the BESS to ensure practical implementation. This low-level controller receives the optimal power-sharing ratios, generates output power references for the cells, and maintains a balance between power supply and demand despite uncertainty in output power. We conduct extensive simulations and experiments on a 20-cell prototype to validate the proposed approach.

Battery energy storage systems (BESSs)↗