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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Sensitivity Analysis in the Presence of Intrinsic Stochasticity for Discrete Fracture Network Simulations

Abstract Large‐scale discrete fracture network (DFN) simulators are standard fare for studies involving the sub‐surface transport of particles since direct observation of real world underground fracture networks is generally infeasible. While these simulators have successfully been used in several engineering applications, estimates of output quantities of interest (QoI) — such as breakthrough time of particles reaching the edge of the system — suffer from two distinct types of uncertainty. A run of a DFN simulator requires several parameters to be set that dictate the placement and size of fractures, the density of fractures, and the overall permeability of the system; uncertainty on the proper parameters will lead to uncertainty in the QoI, called epistemic uncertainty. Furthermore, since these input settings to DFN simulators control the stochastic processes which place fractures and govern flow, understanding how this randomness affects the QoI requires several runs of the simulator at distinct random seeds. The uncertainty in the QoI attributed to different realizations (i.e., different seeds) of the same random process (i.e., identical input parameters) leads to a second type of uncertainty, called aleatoric uncertainty. In this paper, we perform a Sensitivity Analysis, which directly attributes the uncertainty observed in the QoI to the epistemic uncertainty from each input parameter and to the aleatoric uncertainty. Beyond the specific takeaways on which input variables influence uncertainty in the QoI the most, a major contribution of this paper is the introduction of a statistically rigorous workflow for characterizing the uncertainty in DFN flow simulations that exhibit heteroskedasticity.

58 GEOSCIENCES↗
DOE OSTI2024

HPC Network Simulation Tuning via Automatic Extraction of Hardware Parameters

Popular HPC network interconnection simulators such as SST/macro provide a variety of configurable parameters to explore the design space of hardware components such as network interface cards (NIC), switches, and links among them. While such knobs provide flexibility to explore design trade-offs for novel hardware, manually configuring simulations for matching configurations of the existing hardware to focus on topology exploration can be cumbersome and error-prone, leading to widely inaccurate simulations. This challenge is compounded when specifications of various (proprietary) technologies are not readily available or intentionally omitted. In this work, we propose a framework to autotune the multiple network models’ simulation configurations within SST/macro using Tree-structured Parzen Estimator-based Bayesian optimization to observe the effect on simulation accuracy across different message regimes. These regimes consist of small to large message sizes and latency to bandwidth-bound messages. We provide a detailed analysis of the simulation error for four representative HPC systems. Our Bayesian optimization based autotuning framework for network models achieves a maximum of 5x improvement in accuracy over best-effort manual configurations based on available hardware specifications.

Simulation, autotuning↗
DOE OSTI2026

Tensor network simulations of quasi-GPDs in the massive Schwinger model

Generalized parton distribution functions (GPDs) are off-diagonal light-cone matrix elements that encode the internal structure of hadrons in terms of quark and gluon degrees of freedom. In this work, we present the first nonperturbative study of quasi-GPDs in the massive Schwinger model, quantum electrodynamics in 1+1 dimensions (QED 2 ), within the Hamiltonian formulation of lattice field theory. Quasidistributions are spatial correlation functions of boosted states, which approach the relevant light-cone distributions in the luminal limit. Using tensor networks, we prepare the first excited state in the strongly coupled regime and boost it to close to the light-cone on lattices of up to 400 lattice sites. We compute both quasiparton distribution functions and, for the first time, quasi-GPDs, and study their convergence for increasingly boosted states. In addition, we perform analytic calculations of GPDs in the two-particle Fock-space approximation and in the Reggeized limit, providing qualitative benchmarks for the tensor network results. Our analysis establishes computational benchmarks for accessing partonic observables in low-dimensional gauge theories, offering a starting point for future extensions to higher dimensions, non-Abelian theories, and quantum simulations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Hybrid PDES Simulation of HPC Networks Using Zombie Packets

Although high-fidelity network simulations have proven to be reliable and cost-effective tools to peer into architectural questions for high-performance computing (HPC) networks, they incur a high resource cost. The time spent in simulating a single millisecond of network traffic in the highest detail can take hours, even for static, well-behaved traffic patterns such as uniform random. Surrogate models offer a significant reduction in runtime, yet they cannot serve as complete replacements and should only be used when appropriate. Thus, there is a need for hybrid modeling, where high-fidelity simulation and surrogates run side-by-side. Here, we present a surrogate model for HPC networks in which: packets bypass the network, while the network state is left untouched, i.e., suspended. To bypass the network, we use historical data to estimate the arrival time at which every packet should be scheduled at; to suspend the network, all in-flight packets are scheduled to arrive at their destinations, and are kept in the system to awaken as zombies when switching back to high-fidelity. Speedup for a hybrid model is relative to the proportion of surrogate to high-fidelity. This light-weight surrogate obtained up to 76× speedup. Keeping the zombies in the network showed an increase in the accuracy of the high-fidelity simulation on restart when compared to restarting the network from an empty state.

HPC networks↗
DOE OSTI2025

Quantum Network Repeater Simulation Package (QNPack) v1.0.0

Existing quantum network testbeds and prototypes are typically implemented in laboratory experiments with limited functionality and operate in a tightly coupled manner. These characteristics make it difficult to evaluate the behavior of emerging quantum platforms and protocols beyond local resource limitations. The QNPack software enables full-stack modeling of quantum repeater networks that allows researchers to simulate new approaches, and understand emergent behaviors, from local to national scales. Novel capabilities include: (1) performant and accurate quantum models that can be executed as independent simulations, which will allow users to characterize specific analog quantum processes, quantum devices, and protocols, (2) a modular and extensible approach to the simulation architecture to accommodate new quantum technologies, protocols, and topologies as they are developed across the quantum repeater generations under evaluation, and (3) a focus on managing the interactions between the simulation framework sub-components so that they may be re-used and composed in flexible ways.

Kissel, Ezra [Lawrence Berkeley National Laborator↗
DOE OSTI2024

Expanding the representation of aerosol, cloud, and precipitation processes with graph network-based simulators

We explored a novel framework for simulating the small-scale processes that drive the evolution of aerosol, cloud, and precipitation particles, which are a critical gap in the predictive understanding of weather and climate. Particle-based methods have emerged as an effective tool for modeling aerosol-cloud-precipitation interactions, but existing particle-based models are computationally too expensive to simulate the large domains relevant for the atmosphere or to represent the full suite of relevant processes. The lack of a comprehensive and efficient reference model is a critical bottleneck in our understanding of cloud and precipitation processes and our ability to parameterize these processes for regional- and global-scale simulations. To address this need, we explored an approach to accelerate and expand particle-based models using a new machine learning approach, graph network-based simulators (GNS). Rather than modeling the evolution of the system by numerically integrating continuity equations, the GNS represents dynamics through learned message passing. Our aim was to develop fast and accurate surrogate models for particle-based simulations. We explored applying GNS to simulate cloud droplet transport, growth, and evaporation under turbulent conditions, but we found the GNS over-smoothed the simulations. We then applied the GNS to simulate aerosol dynamics through gas condensation and found the GNS was able to reproduce the benchmark, physics-based simulation with high accuracy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Spin-informed universal graph neural networks for simulating magnetic ordering

The screening and discovery of magnetic materials are hindered by the computational cost of first-principles density-functional theory (DFT) calculations required to find the ground state magnetic ordering. Although universal machine-learning interatomic potentials (uMLIPs), also known as atomistic foundation models, offer high-fidelity models of many atomistic systems with significant speedup, they currently lack the inputs required for predicting magnetic ordering. In this work, we present a data-efficient, spin-informed graph neural network framework that incorporates spin degrees of freedom as inputs and preserves physical symmetries, extending the functionality of uMLIPs to simulate magnetic orderings. This framework speeds up DFT calculations through better initial guesses for magnetic moments, determines the ground-state ordering of bulk materials and even generalizes to magnetic ordering in surfaces. Furthermore, we implement a closed-loop anomaly detection approach that effectively addresses the classic "chicken-and-egg" problem of creating a high-quality dataset while developing a uMLIP, unearthing anomalies in large benchmark datasets and boosting model accuracy.

Xu, Wenbin↗
DOE OSTI2025

DISTRI: Distributed Multi-Facility HPC Simulator (DISTRI) v2.1

DISTRI is an advanced network simulator designed for multi-facility computational infrastructures with agentic behavior. It simulates HPC facilities where computational resources act as autonomous agents, making intelligent decisions about job scheduling, load balancing, and resource allocation. The simulator focuses on developing and testing decentralized algorithms that promote resilience and efficiency in multi-facility environments. Key Features: - Agentic Resource Behavior: Processors and DTNs act as autonomous agents with decision-making capabilities - Pheromone-Based Load Balancing: Decentralized load balancing inspired by ant colony optimization - Dual Topology Support: Mesh (normal operations) and Dumbell (network testing) topologies - Comprehensive TCP Simulation: Realistic TCP implementations with multiple congestion control algorithms - Failure Resilience Testing: Processor failure simulation with automatic job reassignment - Extensive Visualization: Detailed performance analysis and metrics collection - Research-Ready: Designed for algorithm development and benchmarking

Bez, Jean Luca [Lawrence Berkeley National Laborat↗
DOE OSTI2024

PYSIMFRAC: A Python library for synthetic fracture generation and analysis

In this paper, we introduce PYSIMFRAC, an open-source python library for generating 3-D synthetic fracture realizations, integrating with fluid simulators, and performing analysis. PYSIMFRAC allows the user to specify one of three fracture generation techniques (Box, Gaussian, or Spectral) and perform statistical analysis including the autocorrelation, moments, and probability density functions of the fracture surfaces and aperture. This analysis and accessibility of a python library allows the user to create realistic fracture realizations and vary properties of interest. In addition, PYSIMFRAC includes integration examples to two different pore-scale simulators and the discrete fracture network simulator, dfnWorks. The capabilities developed in this work provides opportunity for quick and smooth adoption and implementation by the wider scientific community for accurate characterization of fluid transport in geologic media. We present PYSIMFRAC along with integration examples and discuss the ability to extend PYSIMFRAC from a single complex fracture to complex fracture networks.

58 GEOSCIENCES↗
DOE OSTI2025

Simulators for quantum network modeling: A comprehensive review

Quantum network research is exploring new networking protocols, physics-based hardware and novel experiments to demonstrate how quantum distribution will work over large distances. Current work explores much of these concepts in simulations, that are developed to understand how quantum networking will be set up and researchers can experiment virtually. Exposing flaws in network designs, like unsustainable topologies, or develop protocols that efficiently utilize network resources, simulators can also help assess whether workloads are balanced across virtual machines in the network. However, much of these simulation models come without reliable verification methods, for testing performance in real deployments. Here, in this paper, we present a review of, to the best of our knowledge, currently used toolkits for modeling quantum networks. With these toolkits and standardized validation techniques, we can lay down the foundations for more accurate and reliable quantum network simulators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Automatic Extraction of Network Configurations for Realistic Simulation and Validation

Popular HPC network interconnection simulators such as SST Macro provide a variety of configurable parameters to explore the design space of hardware components such as network links and switches. While such knobs provide flexibility to explore design trade-offs for novel hardware, manually configuring simulations for existing hardware to focus on topology exploration can be cumbersome and error-prone, leading to widely inaccurate simulations. This challenge is compounded when specifications of various (proprietary) technologies are not readily available or are intentionally omitted. In this work, we provide a methodology to automatically tune the simulation configuration of the multiple network models running within SST Macro using Bayesian optimization. We perform this optimization in the context of multiple messaging regimes (i.e., small to large and latency to bandwidth-bound messages) and provide a detailed analysis of the simulation error for four systems. With our automated framework, we achieve a 5x improvement in accuracy over best-effort configurations based on available hardware specifications.

Suetterlein, Joshua D.↗
DOE OSTI2026

From IMT Device Measurements to Network-Level Consequences: When Learning Suppresses Beyond-LIF Neuron Dynamics

Emerging neuromorphic devices such as insulator--metal transition (IMT) devices exhibit complex temporal dynamics, including slow internal state memory, hysteresis, and burst-like firing, which are poorly captured by conventional leaky integrate-and-fire (LIF) neurons. However, it remains unclear when such dynamics influence learning and inference at the network level, particularly under commonly used unsupervised plasticity rules. We present a controlled, full-stack co-design study spanning experimental characterization of individual IMT devices, compact neuron model development, and large-scale spiking network simulations with identical architectures and learning rules. Rather than optimizing benchmark accuracy, our goal is to diagnose when neuron-level dynamics survive learning and competition, and when they are suppressed, to inform the co-design of devices, networks, and learning rules that can exploit beyond-LIF complexity.

42 ENGINEERING↗
DOE OSTI2025

A statistical and simulation-informed model for estimating permeability from pore size distribution in saturated geomaterials

Accurate permeability estimation is essential across subsurface engineering applications but remains challenging due to the complex pore structures of natural geomaterials. Traditional empirical methods and simplified theoretical models often inadequately capture the role of pore size distribution and connectivity. Here, this study develops a statistical and simulation-informed permeability model that collapses pore-scale complexity into a compact scaling of the form k = αϕμ d 2 , where ϕ is porosity, μ d is mean pore size, and α is a weakly varying coefficient. By combining pore network simulations with statistical analysis of unimodal and bimodal pore size distributions, we identify three key findings: (i) permeability is much more sensitive to mean pore size than to porosity; (ii) across extensive datasets, the ratio σ d /μ d (standard deviation to mean) clusters around a characteristic value ∼0.4, allowing the effects of the full pore size distribution to be represented by μ d and a narrowly varying α ≈ 0.05; and (iii) for bimodal systems, there exists a critical fraction of small pores ∼0.78 above which flow becomes small-pore dominated, enabling the definition of an effective flow-controlling pore population and facilitating simplified permeability estimation for such systems. The resulting model, which requires only porosity and a representative mean pore size as inputs, is validated against comprehensive experimental datasets (>1700 samples) spanning diverse soils and rocks and achieves good predictive accuracy. Overall, this work provides a physically grounded yet practically simple permeability estimator suitable for subsurface engineering, environmental protection, and resource management applications.

Permeability↗
DOE OSTI2025

Spatial Impacts of Electric Vehicle Charging on Power Grid Stability: A Downtown Atlanta Case Study

The rapid increase in electric vehicle (EV) charging demand poses a potential risk to power grid stability, particularly as the spatial distribution of this demand remains underexplored. Existing research often focuses on technical optimization models while overlooking the geographic and human dynamics that affect energy consumption. This study addresses this gap by incorporating mobility data to estimate both building energy use and EV charging demand while also considering geographic factors for a better understanding of grid load. Using agent-based simulations and the Open-Source Distribution System Simulator, the study evaluates the effect of various EV penetration scenarios on grid voltage and unbalance. The results show that, although voltage remains within acceptable limits at lower EV penetration rates, significant voltage drop and unbalance occur as EV penetration exceeds 40%, particularly in residential areas with high charging demand. This study offers a framework for integrating spatial analysis and mobility data in power network simulations, providing insights for future EV infrastructure planning.

Pan, Melrose [ORNL] (ORCID:000000031627448X)↗
DOE OSTI2025

CRCNS22 Learning Rules in the Hippocampus and their Mapping to Neuromorphic Systems (Final Technical Report)

Large scale biologically-realistic computational models are key to investigating the interplay between structure and function in nervous systems, thus paving the way to new clinical methods and neuro-inspired computing solutions. This project focuses on the hippocampus, in particular the CA3-CA1 regions, due to their role in associative learning and memory, pattern separation and completion, and spatial navigation. Investigations into the neuronal organization and learning rule(s) of this circuit can shed light into how declarative memories are formed, stored, recalled and forgotten and inform computational, experimental and clinical neuroscience work. Our project aims at developing a novel data-driven methodology supported by a broad heterogeneous base of neuroscience experimental knowledge and inspired from advances in computer science and engineering. Specifically, this work will benchmark existing and new learning rules within a full-scale spiking neural network simulation of the CA3-CA1 region. The model will be based on an open-source repository, called the Hippocampome, which contains neuronal morphologies, firing patterns, synapse probabilities, and most other required parameters for all known neuron types in the rodent hippocampal formation. The model will be first trained in a supervised fashion for associative memory tasks using backpropagation through time traditionally used in computer science, enhanced with a new technique called the surrogate gradient method. This optimization method will be used to obtain a global loss minimization, but it is not biologically inspired as it assumes the use of data not locally available to the synapses. However, we propose its use as a benchmarking tool, to compare the training performance of local biologically plausible and hardware-mappable learning rules at scale. New rules or combinations will be proposed and tested as needed, based on the obtained results. Progress in this area will also drive the development of novel hardware-mappable algorithms for continual lifelong learning and categorization of new events from few presented examples. This project goes beyond the existing state-of-the-art by looking at large scale realistic neuronal circuits as networks trainable via global optimization methods such as surrogate gradient descent. The objective function of the brain that supports learning is largely unknown, but it is likely that it operates through local learning rules. Studying network trajectories around local minima as proposed in this work represents a useful strategy for understanding whether a network is training by using a specific (set of) learning rule(s). Starting from a completely untrained network is a challenging test since it is difficult to determine how the learning rule affects the trajectory of the network. This interdisciplinary project will help understand what rule governs learning in these regions or if multiple learning rules are involved. The work will develop a robust methodology to measure if the network is converging to the target solution, oscillating around it, or diverging away.

59 BASIC BIOLOGICAL SCIENCES↗