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At least 577 records · Page 32

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DOE OSTI2020

Probabilistic Look-ahead Contingency Analysis Integration with Commercial Tool and Practical Data

This paper presents an initial effort of integrating a smart sampling-based probabilistic look-ahead contingency analysis algorithm with General Electric (GE) Grid Solutions’ commercial energy management system (EMS) tool as a proof-of-concept for a seamless research tool integration using real world large-scale grid data. With the increasing impact of random forces such as variable generation and load, their stochastic behaviors cannot be ignored. However, the current practices are still dominated by deterministic tools. They are becoming increasingly inadequate for the future grid. The developed look-ahead contingency analysis algorithm incorporates forecast errors of variable energy and load to address the challenges brought by the increasing uncertainty of power system. The algorithm can reveal the potential violations caused by the variance of variable energy and load that are not normally detected by traditional deterministic approaches. To test its performance under practical environments ( real data with real commercial tool), significant efforts have been made to prepare test cases, modify GE EMS tool, and adapt an extreme value distribution algorithm to analyze the GE EMS’s violation-only outputs. The test results clearly demonstrate the effectiveness of the developed algorithm as new transformer violations that were not previously detected have been identified. This performance provides better situational awareness to engineers for their decision-making process under uncertainty. Moreover, with the discussion of computational performance and future work, this paper has shown a clear path for integrating the probabilistic algorithm with commercial tools to make us better equipped for the changing power system.

Modeling and simulation of power systems, constrai↗

DOE OSTI2022

Generating Sequential PV Deployment Scenarios for High Renewable Distribution Grid Planning: Preprint

This paper introduces a novel approach for generating solar photovoltaic (PV) plant deployment scenarios for grid integration planning. The approach guarantees consistency among scenarios of the same deployment by ensuring that higher penetration scenarios contain PV units deployed in lower penetration scenarios. It also constrains the size and spatial distribution of the PV plants and considers three placement types. A case study on a real-world distribution system proves that the precepts of scenario consistency, deployment diversity, and placement are met. The study further investigates the impact of the resulting scenarios via a stochastic hosting capacity analysis. Results indicate that the ratio between PV and load sizes, referred to as the nodal PV penetration factor (NPPF), is a key driver of the grid integration impact. By reducing the NPPF from 5 to 2, the maximum hosting capacity increased by at least 112%. The study also reveals that scenarios under random placement can lead to higher hosting capacity values.

ENERGY PLANNING, POLICY, AND ECONOMY,SOLAR ENERGY↗

DOE OSTI2022

Generating Sequential PV Deployment Scenarios for High Renewable Distribution Grid Planning

ENERGY PLANNING, POLICY, AND ECONOMY,SOLAR ENERGY↗

DOE OSTI2022

Tri-level hybrid interval-stochastic optimal scheduling for flexible residential loads under GAN-assisted multiple uncertainties

Various building loads, such as heating, ventilation, and air conditioners (HVACs), electric water heaters (EWHs), and electric vehicles (EVs), can introduce opportunities for improving the flexibility of electricity consumption while satisfying the needs of building owners as well as benefiting the resilience of distribution system. To utilize such flexibility, a tri-level distribution market framework is established, including residential consumers, load aggregators (LAs), and the distribution system operator (DSO). In this work, the uncertainties from all three levels are considered. The random consumption behavior at the consumer level is modeled as a Gaussian noise that is also aggregated and transmitted to the LA level. The weather temperature in the LA level is forecasted as an interval, and the photovoltaic (PV) power in the market-clearing level is modeled by a set of power scenarios generated by Generative Adversarial Networks (GANs). Then, a hybrid interval-stochastic programming is proposed to transform the uncertain problems in the first two levels into deterministic ones. For real-time implementations, a rolling horizon optimization (RHO) scheme is employed to continuously optimize the power consumption based on the latest operating information. Finally, case studies on a modified IEEE 69-bus system validate the effectiveness of the proposed uncertainty modeling strategies and the RHO scheme.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Time-Resolved Stochastic Dynamics of Quantum Thermal Machines

Steady-state quantum thermal machines are typically characterized by a continuous flow of heat between different reservoirs. However, at the level of discrete stochastic realizations, heat flow is unraveled as a series of abrupt quantum jumps, each representing an exchange of finite quanta with the environment. Here, in this work, we present a framework that resolves the dynamics of quantum thermal machines into cycles classified as enginelike, coolinglike, or idle. We analyze the statistics of individual cycle types and their durations, enabling us to determine both the fraction of cycles useful for thermodynamic tasks and the average waiting time between cycles of a given type. Central to our analysis is the notion of intermittency, which captures the operational consistency of the machine by assessing the frequency and distribution of idle cycles. Our framework offers a novel approach to characterizing thermal machines, with significant relevance to experiments involving mesoscopic transport through quantum dots.

full counting statistics↗

DOE OSTI2024

Monte Carlo Explicitly Correlated Second-Order Many-Body Green’s Function Calculations of Semiconductor Band Gaps

A systematically converging series of ab initio, post-density-functional, size-consistent, electron-correlated approximations is desired for predictive computing of felectronic band structures of insulating, semiconducting, and metallic solids. A series that meets all of these desiderata (except the applicability to metals) is ab initio many-body Green's function theory based on Gaussian-type-orbital (GTO) basis sets. Here, its leading-order approximation, the second-order Green's function (GF2) method in the diagonal and frequency-independent approximations with the aug-cc-pVDZ basis set, is applied to the fundamental band gaps of three semiconductors (diamond, silicon, and silicon carbide in the zincblende structure) using cluster models. Corrections are made to the basis-set-incompleteness errors by the explicit-correlation (F12) ansatz (GF2-F12) for the valence band edges. The crystals are modeled as surface-passivated clusters of increasing sizes, whose wave functions are expanded by up to 2709 GTO basis functions. Immense computational costs of these calculations are overcome by the highly scalable stochastic algorithm of the Monte Carlo GF2-F12 method, whose operation cost per state increases only as a cubic power of system size, which has a tiny memory footprint and easily achieves near-perfect parallel efficiency on thousands of CPUs or on hundreds of GPUs. The correlated, F12-corrected highest-occupied and lowest-unoccupied molecular-orbital energy (HOMO-LUMO) gap is 5.78 ± 0.07 eV for C 87 H 76 as compared with the experimental value of the fundamental (indirect) band gap of bulk diamond at 5.48 eV. The correlated, F12-corrected HOMO-LUMO gaps for Si 75 H 76 and Si 32 C 43 H 76 are 2.56 ± 0.15 eV and 3.50 ± 0.12 eV, respectively, which are expected to decrease further with increasing cluster sizes. As a result, the experimental fundamental (indirect) band gaps of bulk silicon and silicon carbide are 1.17 eV and 2.42 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Non-local transport in radiation-hydrodynamics codes for ICF by efficient coupling to an external Vlasov–Fokker–Planck code

Accurately incorporating non-local transport into radiation-hydrodynamics codes, and indeed any fluid system, has long been elusive. To date, a simplified and accurate theory that can be easily integrated has not been available. This limitation affects modeling in inertial confinement fusion (ICF) and magnetic confinement fusion systems, among others, where non-local transport is well-known to be present. Here, we present a coupling methodology between a full Vlasov–Fokker–Planck (VFP) electron kinetic code and radiation-hydrodynamics (rad-hydro) codes. The VFP code is used to adjust native electron transport in the rad-hydro code, thus enabling improved transport without the need to integrate a full electron VFP solver into the rad-hydro code. This approach necessitates only occasional invocation of the VFP code, reducing computational intensity compared to following the dynamic evolution entirely with the VFP code on fluid time scales. We illustrate that the methodology is more accurate than other simplified methods in thermal decay systems relevant to ICF and can replicate standard theoretical results with high accuracy.

Electronic transport↗

DOE OSTI2021

Stochastic thermodynamic cycles of a mesoscopic thermoelectric engine

Here, we analyze a steady-state thermoelectric engine, whose working substance consists of two capacitively coupled quantum dots. One dot is tunnel-coupled to a hot reservoir serving as a heat source, the other one to two electrically biased reservoirs at a colder temperature, such that work is extracted under the form of a steady-state current against the bias. In single realizations of the dynamics of this steady-state engine autonomous, four-stroke cycles can be identified. The cycles are purely stochastic, in contrast to mechanical autonomous engines which exhibit self-oscillations. In particular, these cycles fluctuate in direction and duration and occur in competition with other spurious cycles. Using a stochastic thermodynamic approach, we quantify the cycle fluctuations and relate them to the entropy produced during individual cycles. We identify the cycle mainly responsible for the engine performance and quantify its statistics with tools from graph theory. We show that such stochastic cycles are made possible because the work extraction mechanism is itself stochastic instead of the periodic time dependence in the working-substance Hamiltonian which can be found in conventional mechanical engines. Our investigation brings new perspectives about the connection between cyclic and steady-state engines.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

An Evaluation of the Economic and Resilience Benefits of a Microgrid in Northampton, Massachusetts

Recent developments and advances in distributed energy resource (DER) technologies make them valuable assets in microgrids. This paper presents an innovative evaluation framework for microgrid assets to capture economic benefits from various grid and behind-the-meter services in grid-connecting mode and resilience benefits in islanding mode. In particular, a linear programming formulation is used to model different services and DER operational constraints to determine the optimal DER dispatch to maximize economic benefits. For the resiliency analysis, a stochastic evaluation procedure is proposed to explicitly quantify the microgrid survivability against a random outage, considering uncertainties associated with photovoltaic (PV) generation, system load, and distributed generator failures. Optimal coordination strategies are developed to minimize unserved energy and improve system survivability, considering different levels of system connectedness. The proposed framework has been applied to evaluate a proposed microgrid in Northampton, Massachusetts that would link the Northampton Department of Public Works, Cooley Dickenson Hospital, and Smith Vocational Area High School. The findings of this analysis indicate that over a 20-year economic life, a 441 kW/441 kWh battery energy storage system, and 386 kW PV solar array can generate $2.5 million in present value benefits, yielding a 1.16 return on investment ratio. Results of this study also show that forming a microgrid generally improves system survivability, but the resilience performance of individual facilities varies depending on power-sharing strategies.

25 ENERGY STORAGE↗

DOE OSTI2021

DIISC-II: Unveiling the Connections between Star Formation and Interstellar Medium in the Extended Ultraviolet Disk of NGC 3344

We present our investigation of the extended ultraviolet (XUV) disk galaxy, NGC 3344, conducted as part of Deciphering the Interplay between the Interstellar medium, Stars, and the Circumgalactic medium survey. We use surface and aperture photometry of individual young stellar complexes to study star formation and its effect on the physical properties of the interstellar medium. We measure the specific star formation rate (sSFR) and find it to increase from 10 –10 yr –1 in the inner disk to >10 –8 yr –1 in the extended disk. This provides evidence for inside-out disk growth. If these sSFRs are maintained, the XUV disk stellar mass can double in ~0.5 Gyr, suggesting a burst of star formation. The XUV disk will continue forming stars for a long time due to the high gas depletion times (τ dep ). The stellar complexes in the XUV disk have high-Σ H I and low-Σ SFR with τ dep ~ 10 Gyr, marking the onset of a deviation from the traditional Kennicutt–Schmidt law. We find that both far-ultraviolet (FUV) and a combination of FUV and 24 μm effectively trace star formation in the XUV disk. Hα is weaker in general and prone to stochasticities in the formation of massive stars. Investigation of the circumgalactic medium at 29.5 kpc resulted in the detection of two absorbing systems with metal-line species: the stronger absorption component is consistent with gas flows around the disk, most likely tracing inflow, while the weaker component is likely tracing corotating circumgalactic gas.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Extracting forces from noisy dynamics in dusty plasmas

Extracting environmental forces from noisy data is a common yet challenging task in complex physical systems. Machine learning (ML) represents a robust approach to this problem, yet is mostly tested on simulated data with known parameters. Here we use supervised ML to extract the electrostatic, dissipative, and stochastic forces acting on micron-sized charged particles levitated in an argon plasma (dusty plasma). By tracking the sub-pixel motion of particles in subsequent images, we successfully estimated these forces from their random motion. The experiments contained important sources of non-Gaussian noise, such as drift and pixel-locking, representing a data mismatch from methods used to analyze simulated data with purely Gaussian noise. Our model was trained on simulated particle trajectories that included all of these artifacts, and used more than 100 dynamical and statistical features, resulting in a prediction with 50\% better accuracy than conventional methods. Lastly, in systems with two interacting particles, the model provided non-contact measurements of the particle charge and Debye length in the plasma environment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Logical error rates for the surface code under a mixed coherent and stochastic circuit-level noise model inspired by trapped ions

With fault-tolerant quantum computing (FTQC) on the horizon, it is critical to understand sources of logical errors in plausible hardware implementations of quantum error-correcting codes. Detailed error modeling of computational instructions on particular FTQC architectures will enable the better prediction of error propagation in FT-encoded quantum circuits while revealing where greater attention is needed in hardware design. In this work, we consider logical error rates for the surface code implemented on a hypothetical grid-based trapped-ion quantum charge-coupled device architecture. Specifically, we construct logical channels for the idling surface code and examine its diamond error under a mixed coherent and stochastic circuit-level noise model inspired by trapped ions. We include the coherent dephasing noise that is known to accumulate during physical qubit idling and transport in these systems, determining idling and transport durations using the time-resolved output of an open-source trapped-ion surface code compiler. To estimate expectation values of logical Pauli observables following hardware circuits containing non-Clifford sources of noise, we utilize a Monte Carlo technique to sample from an underlying quasiprobability distribution of Clifford circuits that we independently simulate in a phase-sensitive fashion. We verify error suppression up to code distance 𝑑 = 11 at coherent dephasing rates near and below those of current-generation trapped-ion quantum computers and find that logical error rates align with those of analogous fully stochastic simulations in this regime. Exploring higher dephasing rates at 𝑑 = 3−5, we find evidence for growing coherent rotations about all three logical Pauli axes, increased diagonal logical error process matrix elements relative to those of stochastic simulations, and a reduced dephasing rate threshold. Overall, our work paves a way toward realistic hardware emulation of small fault-tolerant quantum processes, e.g., members of an FTQC instruction set.

Quantum benchmarking↗

DOE OSTI2024

Accurate numerical simulations of open quantum systems using spectral tensor trains

Decoherence between qubits is a major bottleneck in quantum computations. Decoherence results from intrinsic quantum and thermal fluctuations as well as noise in the external fields that perform the measurement and preparation processes. With prescribed colored noise spectra for intrinsic and extrinsic noise, we present a numerical method, Quantum Accelerated Stochastic Propagator Evaluation (Q-ASPEN), to solve the time-dependent noise-averaged reduced density matrix in the presence of intrinsic and extrinsic noise. Q-ASPEN is arbitrarily accurate and can be applied to provide estimates for the resources needed to error-correct quantum computations. We employ spectral tensor trains, which combine the advantages of tensor networks and pseudospectral methods, as a variational ansatz to the quantum relaxation problem and optimize the ansatz using methods typically used to train neural networks. Here, the spectral tensor trains in Q-ASPEN make accurate calculations with tens of quantum levels feasible. We present benchmarks for Q-ASPEN on the spin-boson model in the presence of intrinsic noise and on a quantum chain of up to 32 sites in the presence of extrinsic noise. In our benchmark, the memory cost of Q-ASPEN scales as a low-order polynomial in the size of the system once the number of system states surpasses the number of basis functions used in the spectral expansion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Formulation and solution approach for calibrating activity-based travel demand model-system via microsimulation

This study addresses the problem of calibrating utility-maximizing nested logit activity-based travel demand model-systems. After estimation, it is common practice to use aggregate measurements to calibrate the estimated model-system’s parameters prior to their application in transportation planning, policy making, and operations. However, calibration of activity-based model-systems has received much less attention. Existing calibration approaches are myopic heuristics in the sense that they do not consider the fundamental inter-dependencies among choice-models and do not have a systematic way to adjust model parameters. Also, other purely simulation-based approaches do not perform well in large-scale applications. In this study, we focus on utility-maximizing nested logit activity-based model-systems and calibrating aggregate statistics such as activity shares, mode shares, time-dependent & mode-specific OD flows, and time-dependent & mode-specific sensor counts. We formulate the calibration problem as a simulation-based optimization problem and propose a stochastic gradient-based solution procedure to solve it. The solution procedure relies on microsimulation to calculate expectations of the aggregate statistics of interest to the calibration problem. Additionally, we derive approximate analytical expressions for the gradient of the objective function —that are evaluated through microsimulation on mini-batches of the population. The proposed solution procedure is sensitive to the fundamental structure of the activity-based model-system and is non-myopic in considering the dependencies across its model components. The formulated optimization problem is non-convex, highly nonlinear, and potentially has multiple-minima. Lastly, we show —through a real-world application— that the proposed solution procedure outperforms other state-of-the-art purely simulation-based optimization approaches in terms of computational efficiency, stability, and convergence. We also compare various gradient-based solution algorithms to determine the best algorithm to update the parameters. This work has the potential to facilitate wider and easier application of activity-based model-systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

A low-cost and realistic noisy light system for studying photosynthesis

Unlike the light conditions commonly used to grow photosynthetic organisms in the research laboratory, the light intensity in real environments is dynamic. A simple and low-cost system is described in which a commercial dimmable LED panel is controlled to simulate a sinusoidal function representing daylight hours and overlaid with stochastic shading events. The output closely resembles light intensity measurements on Earth’s surface on partly cloudy days or in lower levels of plant canopies. Here, this tool may be useful to researchers studying photosynthetic acclimation responses.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Harnessing the Second-Order Metal−Insulator Transition for Neuromorphic Computing

Vanadium oxides are widely studied phase change materials for brain-inspired computing architectures. Systems like VO 2 and V 2 O 3 exhibit first-order metal−insulator transitions (MITs) with hysteresis and percolative switching, increasing stochasticity and device variability. Here, we focus on the less explored Magnéli phase V 4 O 7 , which undergoes a continuous, non-hysteretic, second-order MIT. This surprisingly enables highly reproducible volatile resistive switching in spiking-neuron-type devices. We synthesize V 4 O 7 films, characterize their structural and transport properties, and demonstrate voltage and current-driven threshold switching with electrothermal feedback. In a Pearson–Anson oscillator, V 4 O 7 devices produce stable, tunable spiking across 20–200 kHz, with consistent operation among multiple devices. We introduce a numerical analog leaky-integrate-and-fire (aLIF) model that captures waveform shapes and their dependence on load resistance, temperature, and voltage. Furthermore, these findings suggest that second-order MIT materials like V 4 O 7 are promising for deterministic, scalable spiking neuron arrays for neuromorphic computing.

V4O7↗

DOE OSTI2026

Hierarchical Multi-agent Large Language Model Reasoning for Autonomous Heterogeneous Catalyst Discovery

Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We demonstrate that hierarchical agentic large language model reasoning can efficiently drive simulation and scientific exploration. Across two chemical applications, CO adsorption on Cu surface transition metal adatoms and on M–N–C catalysts, reasoning-guided exploration reduces required atomistic simulations by up to 90% relative to heuristic or random selection. Comparisons across single-agent, multi-agent, and stochastic baselines show that hierarchical strategies yield more coherent and information-efficient search trajectories. Reasoning traces reveal chemically grounded decisions that cannot be explained by semantic bias or stochastic sampling. We realize these agentic reasoning strategies in Materials Agents for Simulation and Theory in Electronic-structure Reasoning (MASTER), a multimodal system that translates natural language into density functional theory workflows. Altogether, multi-agent collaboration accelerates heterogeneous catalyst discovery and marks a step toward more autonomous, reasoning-guided scientific exploration.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2020

Charging-driven coarsening and melting of a colloidal nanoparticle monolayer at an ionic liquid–vacuum interface

In this work, we induce and investigate the coarsening and melting dynamics of an initially static nanoparticle colloidal monolayer at an ionic liquid–vacuum interface, driven by a focused, scanning electron beam. Coarsening occurs through grain interface migration and larger-scale motions such as grain rotations, often facilitated by sliding dislocations. The progressive decrease in area fraction that drives melting of the monolayer is explained using an electrowetting model whereby particles at the interface are solvated once their accumulating charge recruits sufficient counterions to subsume the particle. Subject to stochastic particle removal from the monolayer, melting is recapitulated in simulations with a Lennard-Jones potential. This new driving mechanism for colloidal systems, whose dynamical timescales we show can be controlled with the accelerating voltage, opens the possibility to manipulate particle interactions dynamically without need to vary particle intrinsic properties or surface treatments. Furthermore, the decrease in particle size availed by electron imaging presents opportunities to observe force and time scales in a lesser-explored regime intermediate between typical colloidal and molecular systems.

36 MATERIALS SCIENCE↗