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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Visual HPC Workflows for the Analysis of System Dynamics Models

Visual analytics supported by high performance computing (HPC) accelerates and enhances the discovery, exploration, and analysis of causal patterns in complex system dynamics (SD) models. We present a suite of visualization-assisted ensemble-based techniques for hypothesis generation and testing, and for sensitivity analysis. By employing HPC to provide parallel, on-demand simulation of SD models, one can “steer” an ensemble of simulated scenarios in real time as one first formulates and then informally tests those hypotheses: this provides rapid feedback for analysts to refine their understanding of the causal relationships emergent from a model. Such understandings can be followed and augmented by rigorous application of statistical methods, namely global variance-based sensitivity analysis, Monte-Carlo filtering, adaptive regional sensitivity analysis, and self-organized maps: here timely computation relies on HPC, while effective presentation emphasizes high-dimensional multivariate data visualization. Immersive visualization in virtual 3D environments provides an excellent adjunct to the traditional 2D graphics typically used for SD models, as it generates an embodied understanding of model behavior and facilitates an active, collaborative critique of model structure and output. Finally, we summarize prospects for HPC-enabled visual analytics applied to SD modeling.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Distributed Multi-GPU Community Detection on Exascale Computing Platforms

Community detection is a fundamental operation in graph mining, and by uncovering hidden structures and patterns within complex systems it helps solve fundamental problems pertaining to social networks, such as information diffusion, epidemics, and recommender systems. Scaling graph algorithms for massive networks becomes challenging on modern distributed-memory multi-GPU (Graphics Processing Unit) systems due to limitations such as irregular memory access patterns, load imbalances, higher communication-computation ratios, and cross-platform support. We present a novel algorithm HiPDPL-GPU (distributed parallel Louvain) to address these challenges. We conduct experiments involving different partitioning techniques to achieve optimized performance of HiPDPL-GPU on the two largest supercomputers: Frontier and Summit. Remarkably, HiPDPL-GPU processes a graph with 4.2 billion edges in less than 3 minutes using 1024 GPUs. Qualitatively performance of HiPDPL-GPU is similar or better compared to other state-of-the-art CPU- and GPU-based implementations. While prior GPU implementations have predominantly employed CUDA, our first-of-its-kind implementation for community detection is cross-platform, accommodating both AMD and NVIDIA GPUs.

graph algorithms, high performance comptuing↗
DOE OSTI2024

Distributed Multi-GPU Community Detection on Exascale Computing Platforms

Community detection is a fundamental operation in graph mining, and by uncovering hidden structures and patterns within complex systems it helps solve fundamental problems pertaining to social networks, such as information diffusion, epidemics, and recommender systems. Scaling graph algorithms for massive networks becomes challenging on modern distributed-memory multi-GPU (Graphics Processing Unit) systems due to limitations such as irregular memory access patterns, load imbalances, higher communication-computation ratios, and cross-platform support. We present a novel algorithm HiPDPL-GPU (Distributed Parallel Louvain) to address these challenges. We conduct experiments involving different partitioning techniques to achieve an optimized performance of HiPDPL-GPU on the two largest supercomputers: Frontier and Summit. Remarkably, HiPDPL-GPU processes a graph with 4.2 billion edges in less than 3 minutes using 1024 GPUs. Qualitatively, the performance of HiPDPL-GPU is similar or better compared to other state-of-the-art CPU- and GPU-based implementations. While prior GPU implementations have predominantly employed CUDA, our first-of-its-kind implementation for community detection is cross-platform, accommodating both AMD and NVIDIA GPUs.

Sattar, Naw Safrin↗
DOE OSTI2020

DNA Reaction–Diffusion Attractor Patterns

Living systems can form and recover complex chemical patterns with precisely sized features in the ranges of tens or hundreds of microns. We show how designed reaction-diffusion processes can likewise produce precise patterns, termed attractor patterns, that reform their precise shape after being perturbed. We use oligonucleotide reaction networks, photolithography and microfluidic delivery to form precisely controlled attractor patterns and study the responses of these patterns to different localized perturbations. Linear and ‘hill’-shaped patterns formed and stabilized into shapes and at time scales consistent with reaction-diffusion models. When patterns were perturbed in particular locations with UV light, they reliably reformed their steady state profiles. Recovery also occurred after repeated perturbations. As a result, by designing the far-from-equilibrium dynamics of a chemical system, this study shows how it is possible to design spatial patterns of molecules that are sustained and regenerated by continually evolving towards a specific steady state configuration

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

On the Formalization of Development and Assessment Process for Digital Twins in the Nearly Autonomous Management and Control System

In recent years, the autonomous control system has been encouraged in advanced reactors for restoring economic viability, simplifying the operation and maintenance, and enabling remote-site power generations [1]. Since the reactor is expected to be operated for a long period of time with a limited number of individuals onsite, it is recommended that the autonomous control system should have access to very realistic models of the state of processes in the whole lifecycle, together with these process behaviors in interaction with their environment in the real world. As a result, digital twin (DT) technology is suggested in autonomous control systems. DT is defined as a digital representation of a physical object or system, which contains a record for the histories of loads, operation and maintenance status, predictions for the near-term transient of important state variables, and decision-making process [2]. Since machine learning (ML) can recognize patterns within a complex system in real-time applications, it has been used to build DTs in the autonomous control systems for advanced reactors. Meanwhile, due to the rareness of operation data in accident scenarios, the development and assessment of DTs is expected to be mainly driven by simulations. Although the capability and feasibility of ML-based DTs are recognized in improving the safety and efficiency of reactor control, a major concern from the regulatory commission and the nuclear industry is whether the information from a DT is developed and assessed in accordance with expectation and requirements by the target decision. Such concerns not only affect the acceptance criteria for DTs, but also values that can be extracted from DTs and autonomous control system during operations. Inspired by the success of formal methods in improving the reliability and robustness of computer programming and software development, it is suggested that the development and assessment process (DAP) for both separate DTs and integral control system should be formalized in a transparent, consistent, and improvable manner. In this study, a digital-twin development and assessment process (DT-DAP) is proposed by adapting the evaluation model development and assessment process (EMDAP) [3] to requirements by the autonomous control system, ML algorithms, and DT technology. To demonstrate the framework, a baseline nearly autonomous management and control (NAMAC) system with ML-based DTs for diagnosis and prognosis is developed and assessed based on the framework. It is found that with selected testing methods and techniques, the DT-DAP can help identify errors in DTs and NAMAC which would otherwise be left unverified. Meanwhile, it is found that the DT-DAP can improve the DTs and NAMAC by continuously learning and iterating through different elements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

DNA Reaction–Diffusion Attractor Patterns

Abstract Living systems can form and recover complex chemical patterns with precisely sized features in the ranges of tens or hundreds of microns. We show how designed reaction–diffusion processes can likewise produce precise patterns, termed attractor patterns, that reform their precise shape after being perturbed. We use oligonucleotide reaction networks, photolithography, and microfluidic delivery to form precisely controlled attractor patterns and study the responses of these patterns to different localized perturbations. Linear and “hill”‐shaped patterns formed and stabilized into shapes and at time scales consistent with reaction–diffusion models. When patterns were perturbed in particular locations with UV light, they reliably reformed their steady‐state profiles. Recovery also occurred after repeated perturbations. By designing the far‐from‐equilibrium dynamics of a chemical system, this study shows how it is possible to design spatial patterns of molecules that are sustained and regenerated by continually evolving towards a specific steady state configuration.

Dorsey, Phillip James↗
DOE OSTI2022

Genetic programming for understanding cognitive biases that generate polarization in social networks

Recent studies have applied agent-based models to infer human-interpretable explanations of individual-scale behaviors that generate macro-scale patterns in complex social systems. Genetic programming has proven to be an ideal explainable AI tool for this purpose, where primitives may be expressed in an interpretable fashion and assembled into agent rules. Evolutionary model discovery (EMD) is a tool that combines genetic programming and random forest feature importance analysis, to infer individual-scale, human-interpretable explanations from agent-based models. We deploy EMD to investigate the cognitive biases behind the emergence of ideological polarization within a population. An agent-based model is developed to simulate a social network, where agents are able to create or sever links with one another, and update an internal ideological stance based on their neighbors' stances. Agent rules govern these actions and constitute of cognitive biases. A set of 7 cognitive biases are included as genetic program primitives in the search for rules that generate hyper-polarization among the population of agents. We find that heterogeneity in cognitive biases is more likely to generate polarized social networks. Highly polarized social networks are likely to emerge when individuals with confirmation bias are exposed to those with either attentional bias, egocentric bias, or cognitive dissonance.

Gunaratne, Chathika↗
DOE OSTI2020

Earth microbial co-occurrence network reveals interconnection pattern across microbiomes

Microbial interactions shape the structure and function of microbial communities; microbial association networks in specic environments have been widely developed to explore these complex systems, but their wired pattern across microbiomes in various environments at the global scale remains unexplored. Here we have inferred an Earth microbial association network from a communal catalogue with 23,595 samples and 12,646 exact sequence variants from 14 environments in the Earth Microbiome Project dataset. Results: This non-random scale-free Earth microbial association network consisted of 8 taxonomy distinct modules linked with dierent environments, which featured environment specic microbial associations. Dierent topological features of subnetworks inferred from datasets trimmed into uniform size indicate distinct association patterns in the microbiomes of various environments. The proportions of specialist edges, which ranged from 43.0% to 65.7%, highlight that environmental specic microbial associations are essential features of microbiomes in various environments. Based on edge-overlap similarity, the microbiomes of various environments were clustered into two groups, which were mainly bridged by the microbiomes of plant and animal surface. Acidobacteria Gp2 and Nisaea were identied as hubs in most of subnetworks. Negative edges proportions ranged from 1.9% in the soil subnetwork to 48.9% the non-saline surface subnetwork, suggesting various environments experience distinct intensities of competition or niche dierentiation. Conclusion: This investigation provides a new resource for examining Earth microbial association patterns across environments and emphasizes the network perspective for comprehensively understanding unique microbiome features. Keywords: Association pattern; Earth microbiomes; Genelist edges; Network hubs; Negative associations; Specialist edges; Topological properties

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Nanoscale Turing patterns in a bismuth monolayer

Turing’s reaction–diffusion theory of morphogenesis has been very successful for understanding macroscopic patterns within complex objects ranging from biological systems to sand dunes. However, Turing patterns on microscopic length scales are extremely rare. Here we show that a strained atomic bismuth monolayer assembled on the surface of NbSe 2 —and subject to interatomic interactions and kinetics—displays Turing patterns. Our reaction–diffusion model produces stripe patterns with a period of five atoms (approximately 2 nm) and domain walls with Y-shaped junctions that bear a striking resemblance to what has been experimentally observed. Our work establishes that Turing patterns can occur at the atomic scale in a hard condensed-matter setting.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structured interactions drive abrupt transitions in the spatial organization of microbial communities

Bacteria possess diverse mechanisms to regulate their motility in response to environmental and physiological signals, enabling them to navigate complex habitats and adapt their behavior. Some of these mechanisms are species specific and enable cells to modulate their movement based on the ecological identity of neighboring species. Here, we introduce a model in which bacteria interact via local signals that either enhance or suppress the motility of neighboring cells depending on species type. Through large-scale simulations and a coarse-grained stochastic model, we demonstrate the emergence of a sharp transition driven by nucleation processes: increasing the density of motility-suppressing interactions drives the system from a fully mixed, motile phase to a state characterized by large, stationary bacterial clusters. Remarkably, in systems with a large number of interacting species, this transition can be triggered solely by altering the structure of the motility-regulation interaction matrix while maintaining species and interaction densities constant. In particular, we find that heterogeneous and modular interactions promote the transition more readily than homogeneous random ones. These findings add a dimension to the theory of motility-induced phase separation and contribute to the ongoing effort to understand microbial interactions, suggesting that structured, nonrandom ones may be key to reproducing commonly observed spatial patterns in microbial communities.

bacterial communities↗
DOE OSTI2020

Collective effects and pattern formation for directional locking of disks moving through obstacle arrays

We examine directional locking effects in an assembly of disks driven through a square array of obstacles as the angle of drive rotates from 0° to 90°. For increasing disk densities, the system exhibits a series of different dynamic patterns along certain locking directions, including one-dimensional or multiple-row chain phases and density-modulated phases. For nonlocking driving directions, the disks form disordered patterns or clusters. Here, when the obstacles are small or far apart, a large number of locking phases appear; however, as the number of disks increases, the number of possible locking phases drops due to the increasing frequency of collisions between the disks and obstacles. For dense arrays or large obstacles, we find an increased clogging effect in which immobile and moving disks coexist.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Assessing Machine Learning as a Tool to Explain Variance in Deployed Photovoltaic (PV) System Degradation

Degradation remains a large uncertainty in forecasting production for PV plants, creating significant risk for developers and financiers. This study aims to quantify the distribution and drivers of degradation across 10,000 PV systems deployed for distributed or utility generation by training a machine learning model to predict year-over-year degradation rates from metadata characteristics. A combination of K-Means clustering and random forest regressor were found to associate multiple metadata features as potential drivers of degradation, including module characteristics, system design, and climate features. From this, it is inferred that if machine learning is able to find complex patterns between metadata features and system performance loss, such methods can be employed to help developers and financiers make data-informed decisions when estimating long-term energy production forecasts in financial models.

Dunn, Jimmy C.↗
DOE OSTI2020

Uncovering interpretable relationships in high-dimensional scientific data through function preserving projections

Abstract In many fields of science and engineering, we frequently encounter experiments or simulations datasets that describe the behavior of complex systems and uncovering human interpretable patterns between their inputs and outputs via exploratory data analysis is essential for building intuition and facilitating discovery. Often, we resort to 2D embeddings for examining these high-dimensional relationships (e.g. dimensionality reduction). However, most existing embedding methods treat the dimensions as coordinates for samples in a high-dimensional space, which fail to capture the potential functional relationships, and the few methods that do take function into consideration either only focus on linear patterns or produce non-linear embeddings that are hard to interpret. To address these challenges, we proposed function preserving projections (FPP), which construct 2D linear embeddings optimized to reveal interpretable yet potentially non-linear patterns between the domain and the range of a high-dimensional function. The intuition here is that humans are good at understanding potentially non-linear patterns in 2D but unable to interpret non-linear mapping from high-dimensional space to 2D. Therefore, we should restrict the projection to linear but not the pattern we are seeking. Using FPP on real-world datasets, one can obtain fundamentally new insights about high-dimensional relationships in extremely large datasets that could not be processed with existing dimension reduction methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Programming entropy production hotspots via interaction patterning

Dissipation in soft matter and living systems is highly heterogeneous, giving rise to complex local entropy production patterns. Recent work has identified the connection between local entropy production and locally extractable amount of work. This suggests that locally produced entropy can be recovered to power nanorobots and biological machines, prompting the need for efficient strategies to modulate and fine-tune local entropy production. In this work, we propose to program entropy production hotspots by leveraging local interaction patterns and test this approach in simulations of a fluid driven through a nanopore or past an obstacle. Here, the results show that patterning the surface of the pore with a repulsive patch gives rise to an entropy production hotspot around the patch, while an attractive patch leads to an entropy production cold spot. Varying the strength of the interaction and width of the patch enables modulating the hotness and extent of the hot spot. In flows past interaction patterned-obstacles, we show that the combined effects of steric hindrance and attraction allows to program a specific entropy production map, thereby opening the door to the precise powering of nanomachines.

Desgranges, Caroline [University of Massachusetts,↗
DOE OSTI2025

Explainable AI for Multivariate Time Series Pattern Exploration: Latent Space Visual Analytics With Temporal Fusion Transformer and Variational Autoencoders in Power Grid Event Diagnosis

Detecting and analyzing complex patterns in multivariate time-series data is crucial for decision-making in urban and environmental system operations. However, challenges arise from the high dimensionality, intricate complexity, and interconnected nature of complex patterns, which hinder the understanding of their underlying physical processes. Existing AI methods often face limitations in interpretability, computational efficiency, and scalability, reducing their applicability in real-world scenarios. This paper proposes a novel visual analytics framework that integrates two generative AI models, Temporal Fusion Transformer (TFT) and Variational Autoencoders (VAEs), to reduce complex patterns into lower-dimensional latent spaces and visualize them in 2D using dimensionality reduction techniques such as PCA, t-SNE, and UMAP with DBSCAN. These visualizations, presented through coordinated and interactive views and tailored glyphs, enable intuitive exploration of complex multivariate temporal patterns, identifying patterns’ similarities and uncover their potential correlations for a better interpretability of the AI outputs. The framework is demonstrated through a case study on power grid signal data, where it identifies multi-label grid event signatures, including faults and anomalies with diverse root causes. Additionally, novel metrics and visualizations are introduced to validate the models and assess the performance, efficiency, and consistency of latent maps generated by VAE, which have been utilized in prior studies for latent space cartography and used as a benchmark in this study, and the emerging TFT architecture under various configurations. These analyses provide actionable insights for model parameter tuning and reliability improvements. Comparative results highlight that TFT achieves shorter run times and superior scalability to diverse time-series data shapes compared to VAE. This work advances fault diagnosis in multivariate time series, fostering explainable AI to support critical system operations.

Explainable AI↗
DOE OSTI2021

The changing nature of hydroclimatic risks across South Africa

We present results from large ensembles of projected twenty-first century changes in seasonal precipitation and near-surface air temperature for the nation of South Africa. These ensembles are a result of combining Monte Carlo projections from a human-Earth system model of intermediate complexity with pattern-scaled responses from climate models of the Coupled Model Intercomparison Project Phase 5 (CMIP5). These future ensemble scenarios consider a range of global actions to abate emissions through the twenty-first century. We evaluate distributions of surface-air temperature and precipitation change over three sub-national regions: western, central, and eastern South Africa. In all regions, we find that without any emissions or climate targets in place, there is a greater than 50% likelihood that mid-century temperatures will increase threefold over the current climate’s two-standard deviation range of variability. However, scenarios that consider more aggressive climate targets all but eliminate the risk of these salient temperature increases. A preponderance of risk toward decreased precipitation (3 to 4 times higher than increased) exists for western and central South Africa. Strong climate targets abate evolving regional hydroclimatic risks. Under a target to limit global climate warming to 1.5 °C by 2100, the risk of precipitation changes within South Africa toward the end of this century (2065–2074) is commensurate to the risk during the 2030s without any global climate target. Thus, these regional hydroclimate risks over South Africa could be delayed by 30 years and, in doing so, provide invaluable lead-time for national efforts to prepare, fortify, and/or adapt.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Who is marginalized in energy justice? Amplifying community leader perspectives of energy transitions in Ghana

There is a divide in energy access studies, between technologically-focused modeling papers in engineering and economics, and energy justice frameworks and principles grounded in social sciences. Quantitative computational models are necessary when analyzing energy, and more specifically electricity, systems, as they are technologically-complex systems that can diverge from intuitive patterns. To assure energy justice, these models must be reflective of, and informative to, a wide range of stakeholders, including households and communities alongside utilities, governments, and others. Yet, moving from a qualitative understanding of preferences to quantitative modeling is challenging. In this perspective piece, we pilot the use of the value-focused thinking framework to inform stakeholder engagement. The result is a strategic objective hierarchy that highlights the tradeoffs and the social, economic and technological factors that need to be measured in models. We apply the process in Ghana, using a survey, stakeholder workshops, and follow-up interviews to uncover key tradeoffs and stakeholder-derived objectives. We discuss three key areas that have been rarely, if ever, well-represented in energy models: (1) the relationship between the dynamics of electricity end-use and the technology and economic structure of the system; (2) explicit tradeoffs between electricity access, cost, and reliability as defined by stakeholders; and (3) the definition of new objectives, such as minimizing hazards related to theft. We conclude that this model of engagement provides an opportunity to tie together rigorous qualitative analysis and stakeholder engagement with crucial quantitative models of the electricity system.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Impacts and emerging research opportunities in Vehicle-Grid Integration for transportation: A review

This review provides a comprehensive examination of Vehicle-Grid Integration (VGI) technologies and their impacts on transportation systems, with a particular emphasis on the transportation-energy nexus. It systematically explores how VGI affects key transportation applications such as charging infrastructure planning, electric vehicle (EV) routing, smart charging coordination, shared mobility, and dynamic pricing. By synthesizing recent literature from both transportation and energy systems perspectives, this study highlights how advanced methodologies, such as reinforcement learning, game theory, and optimization techniques, are used to model the complex interactions between EVs, mobility patterns, and distributed energy systems. Furthermore, the review also identifies critical challenges, including behavioral factors, data limitations, and system scalability. Drawing on these insights, the paper outlines emerging research opportunities to support the design of integrated, resilient, and user-centric VGI solutions that advance sustainable mobility and energy system efficiency.

Charging coordination↗