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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling

Large-scale simulations with complex electron interactions remain one of the greatest challenges for atomistic modelling. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study technologically relevant phenomena. Here we present the Crystal Hamiltonian Graph Neural Network (CHGNet), a graph neural network-based machine-learning interatomic potential (MLIP) that models the universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory calculations of more than 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li x MnO 2 , the finite temperature phase diagram for Li x FePO 4 and Li diffusion in garnet conductors. We highlight the significance of charge information for capturing appropriate chemistry and provide insights into ionic systems with additional electronic degrees of freedom that cannot be observed by previous MLIPs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Early-Universe Simulations of the Cosmological Axion

Ultracompact dark matter (DM) minihalos at masses at and below 10 –12 $M_⊙$ arise in axion DM models where the Peccei-Quinn (PQ) symmetry is broken after inflation. The minihalos arise from density perturbations that are generated from the nontrivial axion self-interactions during and shortly after the collapse of the axion-string and domain-wall network. We perform high-resolution simulations of this scenario starting at the epoch before the PQ phase transition and ending at matter-radiation equality. We characterize the spectrum of primordial perturbations that are generated and comment on implications for efforts to detect axion DM. In this work, we also measure the DM density at different simulated masses and argue that the correct DM density is obtained for $m_a$ = 25.2 ± 11.0 μ eV .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Identification of Plasma Current Center by Neural Network Inference in EAST

For the efficient and safe operation of experimental advanced superconducting tokamak (EAST), it is necessary to accurately identify and control the plasma current and its central position. In this article, neural network is used to identify the position of the plasma current center. The model trained by the basic back-propagation neural network can well match the relationship between the electromagnetic diagnostic signals and plasma current center positions. Both noisy simulation data and experimental data are applied to train and test the neural network inference model. Adding 0.1% noise to the training data is proven to improve the noise immunity of the inference model. Basic neural networks trained with both noisy simulation data and actual experimental data show good results with sufficient inputs; however, in both cases, the performance degrades significantly when only the poloidal field coil currents are given as inputs. For this kind of time-series problem, the dynamic neural network containing delay and feedback architecture is introduced, and an improved model requiring much fewer inputs is trained and tested for current center inference. Furthermore, some parameters of this model are compared and analyzed in this article. With suitable neural network architecture, the mapping between the controlled variables (poloidal field coil currents) and response variables (plasma current center) can be well-established.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2013

Enhanced Contact Graph Routing (ECGR) MACHETE Simulation Model

Contact Graph Routing (CGR) for Delay/Disruption Tolerant Networking (DTN) space-based networks makes use of the predictable nature of node contacts to make real-time routing decisions given unpredictable traffic patterns. The contact graph will have been disseminated to all nodes before the start of route computation. CGR was designed for space-based networking environments where future contact plans are known or are independently computable (e.g., using known orbital dynamics). For each data item (known as a bundle in DTN), a node independently performs route selection by examining possible paths to the destination. Route computation could conceivably run thousands of times a second, so computational load is important. This work refers to the simulation software model of Enhanced Contact Graph Routing (ECGR) for DTN Bundle Protocol in JPL's MACHETE simulation tool. The simulation model was used for performance analysis of CGR and led to several performance enhancements. The simulation model was used to demonstrate the improvements of ECGR over CGR as well as other routing methods in space network scenarios. ECGR moved to using earliest arrival time because it is a global monotonically increasing metric that guarantees the safety properties needed for the solution's correctness since route re-computation occurs at each node to accommodate unpredicted changes (e.g., traffic pattern, link quality). Furthermore, using earliest arrival time enabled the use of the standard Dijkstra algorithm for path selection. The Dijkstra algorithm for path selection has a well-known inexpensive computational cost. These enhancements have been integrated into the open source CGR implementation. The ECGR model is also useful for route metric experimentation and comparisons with other DTN routing protocols particularly when combined with MACHETE's space networking models and Delay Tolerant Link State Routing (DTLSR) model.

Segui, John S.↗
DOE OSTI2020

Transport Simulations on Scanning Transmission Electron Microscope Images of Nanoporous Shale

Digital rock physics is an often-mentioned approach to better understand and model transport processes occurring in tight nanoporous media including the organic and inorganic matrix of shale. Workflows integrating nanometer-scale image data and pore-scale simulations are relatively undeveloped, however. In this paper, a workflow is demonstrated progressing from sample acquisition and preparation, to image acquisition by Scanning Transmission Electron Microscopy (STEM) tomography, to volumetric reconstruction to pore-space discretization to numerical simulation of pore-scale transport. Key aspects of the workflow include (i) STEM tomography in high angle annular dark field (HAADF) mode to image three-dimensional pore networks in µm-sized samples with nanometer resolution and (ii) lattice Boltzmann method (LBM) simulations to describe gas flow in slip, transitional, and Knudsen diffusion regimes. It is shown that STEM tomography with nanoscale resolution yields excellent representation of the size and connectivity of organic nanopore networks. In turn, pore-scale simulation on such networks contributes to understanding of transport and storage properties of nanoporous shale. Interestingly, flow occurs primarily along pore networks with pore dimensions on the order of tens of nanometers. Smaller pores do not form percolating pathways in the sample volume imaged. Apparent gas permeability in the range of 10−19 to 10−16 m2 is computed.

42 ENGINEERING↗
DOE OSTI2015

Impact of nuclear fission on r-process nucleosynthesis and origin of solar r-process elements

Binary neutron star mergers (NSMs) are expected to be main production sites of r-process elements. Their ejecta are extremely neutron-rich (Y{sub e}<0.1), and the r-process path proceeds along the neutron drip line and enters the region of fissile nuclei. In this situation, although superheavy nuclei may be synthesized and the r-process path may reach the island of stability, those are sensitive to theoretical models of nuclear masses and nuclear fission. In this study, we carry out r-process nucleosynthesis simulations in the NSMs. Our new nuclear reaction network code include new theoretical models of nuclear masses and nuclear fission. Our r-process simulation of a binary NSM shows that the final r-process elemental abundances exhibit flat pattern for A∼110-160, and several fission cycling operate in extremely neutron-rich conditions of the NSM. We find that the combination of the NSMs and the magnetorotational supernovae can reproduce the solar r-process elements. We discuss the validity of this interpretation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Machine-learning-based inversion of nuclear responses

A microscopic description of the interaction of atomic nuclei with external electroweak probes is required for elucidating aspects of short-range nuclear dynamics and for the correct interpretation of neutrino oscillation experiments. Nuclear quantum Monte Carlo methods infer the nuclear electroweak response functions from their Laplace transforms. Inverting the Laplace transform is a notoriously ill-posed problem; and Bayesian techniques, such as maximum entropy, are typically used to reconstruct the original response functions in the quasielastic region. In this work, we present a physics-informed artificial neural network architecture suitable for approximating the inverse of the Laplace transform. Utilizing simulated, albeit realistic, electromagnetic response functions, we show that this physics-informed artificial neural network outperforms maximum entropy in both the low-energy transfer and the quasielastic regions, thereby allowing for robust calculations of electron scattering and neutrino scattering on nuclei and inclusive muon capture rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Final Technical Report: Mathematical Foundations for Uncertainty Quantification in Materials Design

We developed path-wise information theory-based and goal-oriented sensitivity analysis and parameter identification methods for complex high-dimensional dynamics and in particular of non-equilibrium extended molecular systems. The combination of these novel methodologies provided the first methods in the literature which are capable to handle UQ questions for stochastic complex systems with some or all of the following features: (a) multi-scale stochastic models such as (bio)chemical reaction networks, with a very large number of parameters, (b) spatially distributed systems such as Kinetic Monte Carlo or Langevin Dynamics, (c) non-equilibrium processes typically associated with coupled physico-chemical mechanisms, driven boundary conditions, hybrid micro-macro systems, etc. A particular computational challenge arises in simulations of multi-scale reaction networks and molecular systems. Mathematical techniques were applied to in silico prediction of novel materials with emphasis on the effect of microstructure on model uncertainty quantification (UQ). We outline acceleration methods to make calculations of real chemistry feasible followed by two complementary tasks on structure optimization and microstructure-induced UQ.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Modeling Combustion Reaction ODEs with Neural Networks

The chemistry of combustion reactions is complex as it involves many species and reactions. In practice, such a system is often modeled computationally using an empirically derived chemical mechanism. Given the large range of reaction rates, the system is then time evolved using a stiff ODE solver. However, even when reduced chemical mechanisms are employed, the system can become computationally expensive for two-dimensional or three-dimensional systems. Such systems can also face problems with instability. As such, it is desirable to find a cheaper, stable alternative to solving the reaction system. Neural networks offer the potential to learn these reaction ODEs and time evolve a combustion reaction in a more cost-efficient manner than stiff ODE solvers. In this study, a variety of neural networks are trained on zero-dimensional Cantera simulations of methane combustion with varying initial conditions. Several predictive approaches as well as several neural network architectures (artificial neural network with dropout, ResNet, and Neural ODE) are compared in their ability to predict combustion trajectories. Promising models are then identified.

combustion kinetics↗
DOE OSTI2018

Accelerated Distributed Energy Management for Microgrids

This paper considers the optimal energy management for a microgrid. The goal of optimal energy management is to minimize the total generation cost while meeting total demand and satisfying individual generator output limits. To achieve this goal, we develop a distributed algorithm based on the consensus theory and gradient estimation technique. Compared to the existing algorithms with diminishing step-sizes, the proposed algorithm enjoys a faster convergence speed due to the fixed step-size, and thus increases the computation speed, and reduces the computation and communication burden. The proposed distributed algorithm is applicable to both fixed and time-varying directed communication networks. We show that the convergence of the proposed distributed algorithm is achieved if the fixed communication network is strongly connected, or if the time-varying communication network is uniformly jointly strongly connected. Numerical simulation results are used to illustrate and demonstrate the effectiveness of the proposed algorithm.

Du, Wen↗
DOE OSTI2012

Fast and Accurate Simulation of the Cray XMT Multithreaded Supercomputer

Irregular applications, such as data mining and analysis or graph-based computations, show unpredictable memory/network access patterns and control structures. Highly multithreaded architectures with large processor counts, like the Cray MTA-1, MTA-2 and XMT, appear to address their requirements better than commodity clusters. However, the research on highly multithreaded systems is currently limited by the lack of adequate architectural simulation infrastructures due to issues such as size of the machines, memory footprint, simulation speed, accuracy and customization. At the same time, Shared-memory MultiProcessors (SMPs) with multi-core processors have become an attractive platform to simulate large scale machines. In this paper, we introduce a cycle-level simulator of the highly multithreaded Cray XMT supercomputer. The simulator runs unmodified XMT applications. We discuss how we tackled the challenges posed by its development, detailing the techniques introduced to make the simulation as fast as possible while maintaining a high accuracy. By mapping XMT processors (ThreadStorm with 128 hardware threads) to host computing cores, the simulation speed remains constant as the number of simulated processors increases, up to the number of available host cores. The simulator supports zero-overhead switching among different accuracy levels at run-time and includes a network model that takes into account contention. On a modern 48-core SMP host, our infrastructure simulates a large set of irregular applications 500 to 2000 times slower than real time when compared to a 128-processor XMT, while remaining within 10\% of accuracy. Emulation is only from 25 to 200 times slower than real time.

Cray XMT↗
DOE OSTI2023

Alerga: Alert Aggregation and Reasoning in GOOSE Simulation Pipeline

IEC 61850 specifies the Generic Object Oriented Substation Event (GOOSE) protocol as one option for low latency communication of substation-related events. Due to its strict timing requirements, GOOSE lacks any form of encryption or authentication and has only minimal integrity guarantees. These absences render the protocol vulnerable to a variety of communication anomalies, including adversarial action. In particular, an adversary with access to the substation network can launch man in the middle (MITM) attacks. We propose Alerga, a set of tools to allow operators to mitigate some of the risks of the protocol while retaining its strengths. To that end, we have developed first a GOOSE simulation pipeline including data generation, anomaly detection, alert handling, causal reasoning and data visualization components. The simulator is designed to be modular, allowing operators to swap components to better fit their network capabilities. The volume of alert traffic on a substation network threatens operators with alert fatigue. In order to combat this, we secondly present a novel form of alert aggregation and processing, offering operators a condensed view of any threats to the system. Thirdly, to facilitate the handling of these threats, our causal reasoning system traces the alerts back to their most likely cause, generating an initial hypothesis for operators to investigate.

alert aggregation↗
DOE OSTI2024

FORSE+: Simulating non-Gaussian CMB foregrounds at 3 arcmin in a stochastic way based on a generative adversarial network

We present FORSE+, a Python package that produces non-Gaussian diffuse Galactic thermal dust emission maps at arcminute angular scales and that has the capacity to generate random realizations of small scales. This represents an extension of the FORSE (Foreground Scale Extender) package, which was recently proposed to simulate non-Gaussian small scales of thermal dust emission using generative adversarial networks (GANs). With the input of the large-scale polarization maps from observations, FORSE+ has been trained to produce realistic polarized small scales at 3′ following the statistical properties, mainly the non-Gaussianity, of observed intensity small scales, which are evaluated through Minkowski functionals. Furthermore, by adding different realizations of random components to the large-scale foregrounds, we show that FORSE+ is able to generate small scales in a stochastic way. In both cases, the output small scales have a similar level of non-Gaussianity compared with real observations and correct amplitude scaling as a power law. These realistic new maps will be useful, in the future, to understand the impact of non-Gaussian foregrounds on the measurements of the cosmic microwave background (CMB) signal, particularly on the lensing reconstruction, de-lensing, and the detection of cosmological gravitational waves in CMB polarizationB-modes.

Astronomy & Astrophysics↗
DOE OSTI2024

Improving the reliability of machine learned potentials for modeling inhomogeneous liquids

The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical, and biological processes. Classical molecular dynamics simulations have been applied extensively to simulate the response of fluids to inhomogeneities directly, but are limited by the accuracy of the underlying interatomic potentials. Here, we use neural network potentials (NNPs) trained to ab initio simulations to accurately predict the inhomogeneous responses of two distinct fluids: liquid water and molten NaCl. Although NNPs can be readily trained to model complex bulk systems across a range of state points, we show that to appropriately model a fluid's response at an interface, relevant inhomogeneous configurations must be included in the training data. In order to sufficiently sample appropriate configurations of such inhomogeneous fluids, we develop protocols based on molecular dynamics simulations in the presence of external potentials. We demonstrate that NNPs trained on inhomogeneous fluid configurations can more accurately predict several key properties of fluids—including the density response, surface tension and size-dependent cavitation free energies—for liquid water and molten NaCl, compared to both empirical interatomic potentials and NNPs that are not trained on such inhomogeneous configurations. This work therefore provides a first demonstration and framework to extract the response of inhomogeneous fluids from first principles for classical density-functional treatment of fluids free from empirical potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Telecom Modeling with ChatterBell

This document provides a description and user manual for the ChatterBell voice telecom modeling and simulation capability. The intended audience consists of network planners and practitioners who wish to use the tool to model a particular voice network and analyze its behavior under varying assumptions and possible failure conditions. ChatterBell is built on top of the N-SMART voice simulation and visualization suite that was developed through collaboration between Sandia National Laboratories and Bell Laboratories of Lucent Technologies. The new and improved modeling and simulation tool has been modified and modernized to incorporate the latest development in the telecom world including the widespread use of VoIP technology. In addition, ChatterBell provides new commands and modeling capabilities that were not available in the N-SMART application.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

SPIKE-Dx : A Low-Power High-Throughput Fault Diagnostics Tool using Spiking Neural Networks for Constrained Systems

Diagnostic systems are important for many aerospace systems, which are severely limited in available power, like cubesats or UAVs. Therefore, traditional diagnostics systems cannot be used due to their substantial footprint and constraints. In this paper, we present our very low power diagnostic tool SPIKE-DX to monitor critical systems with constrained computational and energy resources. This is made possible through spiking neural networks (SNNs), which are executable within optimized simulation environments and further implemented on on cutting-edge neuromorphic hardware. Based upon FMEA (Failure Mode and Effect Analysis) framework, Diagnostic Bayesian Networks (DBNs) can be constructed that provide powerful means for diagnostic reasoning. In this paper, we describe such DBNs and a method to automatically translate the DBN into highly structured networks of spiking neurons for execution in SPIKE-DX.

Spiking Neural Networks↗
DOE OSTI2022

NEFTSec: Networked federation testbed for cyber-physical security of smart grid: Architecture, applications, and evaluation

As today's power grid is evolving into a densely interconnected cyber-physical system (CPS), a high fidelity and multifaceted testbed environment is needed to perform cybersecurity experiments in a realistic grid environment. Traditional standalone CPS testbeds lack the ability to emulate complex cyber-physical interdependencies between multiple smart grid domains in a real-time environment. Therefore, there are ongoing research and development (R&D) efforts to develop an interconnected CPS testbed by sharing geographically dispersed testbed resources to perform distributed simulation while analysing simulation fidelity. This paper presents a networked federation testbed for cybersecurity evaluation of today's and emerging smart grid environments. Specifically, it presents two novel testbed architectures, including cyber federation and cyber-physical federation, identifies R&D applications, and also describes testbed building blocks with experimental case studies. It also presents a novel co-simulation interface algorithm to facilitate distributed simulation within cyber-physical federation. The resources available at the PowerCyber CPS security testbed at Iowa State University (ISU) and the US Army Research Laboratory are utilised to develop this platform for performing multiple experimental case studies pertaining to wide-area protection and control applications in power system. Finally, experimental results are presented to analyse the simulation fidelity and real-time performance of the testbed federation.

24 POWER TRANSMISSION AND DISTRIBUTION↗