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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient, Sodium Hydroxide-Aluminate Solutions

The (meta)stability of low water activity sodium hydroxide/aluminate (Na + OH–/Al(OH) 4 –) electrolytes dictates kinetics in the Bayer process for aluminum refining and high-level nuclear waste processing. We utilized quasi-elastic neutron scattering (QENS) and proton nuclear magnetic resonance spectroscopy ( 1 H NMR) in extremely concentrated sodium aluminate solutions to investigate the picosecond (ps) to microsecond (ms) timescale motions of H-bearing species (Al(OH) 4 – monomers/clusters, OH– and H 2 O). In the QENS data, in contrast to typical liquids, no short-time translational diffusion was observed at 293 K, but two types of localized motions were found: (i) local backbone tumbling or a formation of large hydrated ion clusters on the order of 40–60 ps; and (ii) much slower, complex, and collective dynamics of the ensemble of H-bearing species on the order of 350–750 ps. Variable temperature, pulsed field gradient, diffusion-ordered 1H NMR was used to determine the ensemble translational motion along with relaxometry to calculate rotational correlation coefficients. The ensemble rotational correlation times were on the order of 184–300 ps from 1 H NMR, which is consistent with the timescale of the QENS components. Complementary molecular dynamics simulation of NaOH solutions exhibit extensive ion networks potentially responsible for the observed dynamical coupling of water with the motion of large hydrated ion clusters. Understanding these collective motions will aid in predicting the behavior of complex solutions during aluminum production and during nuclear waste processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Simulating ensembles of nonlinear continuous time dynamical systems via active ultra wideband wireless network

The paper deals with a new multi-element processor platform assigned for modelling the behaviour of interacting dynamical systems, i.e., active wireless network. Experimentally, this ensemble is implemented in an active network, the active nodes of which include direct chaotic transceivers and special actuator boards containing microcontrollers for modelling the dynamical systems and an information display unit (colored LEDs). The modelling technique and experimental results are described and analyzed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Stochastic averaging and sensitivity analysis for two scale reaction networks

In the presence of multiscale dynamics in a reaction network, direct simulation methods become inefficient as they can only advance the system on the smallest scale. This work presents stochastic averaging techniques to accelerate computations for obtaining estimates of expected values and sensitivities with respect to the steady state distribution. A two-time-scale formulation is used to establish bounds on the bias induced by the averaging method. Further, this formulation provides a framework to create an accelerated “averaged” version of most single-scale sensitivity estimation methods. In particular, we propose the use of a centered ergodic likelihood ratio method for steady state estimation and show how one can adapt it to accelerated simulations of multiscale systems. Lastly, we develop an adaptive “batch-means” stopping rule for determining when to terminate the micro-equilibration process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Dynamic Disruption Resilience in Intermodal Transport Networks: Integrating Flow Weighting and Centrality Measures

Resilient intermodal freight networks are vital for sustaining supply chains amid increasing threats from natural hazards and cyberattacks. Transportation resilience has been widely studied; understanding how random and targeted disruptions affect structural connectivity and functional performance remains a key challenge. To address this, this study evaluates the robustness of the US intermodal freight network, which consists of rail and water modes, using a simulation-based framework that integrates graph-theoretic metrics with flow-weighted centrality measures. Disruption scenarios are examined, including random failures as well as targeted node and edge removals based on static and dynamically updated degree and betweenness centrality. To reflect more realistic conditions, flow-weighted degree centralities (WDC) and partial node degradation are considered. Two resilience indicators are used: (1) the size of the giant connected component to measure structural connectivity; and (2) flow-weighted network efficiency (NE) to assess freight mobility under disruption. The results show that progressively degrading nodes ranked by WDC to 60% of their original functionality causes a sharper decline in normalized NE, for up to approximately 45 affected nodes, than complete failure (100% loss of functionality) applied to nodes targeted by weighted betweenness centrality or selected at random. This highlights how partial degradation of high-tonnage hubs can produce disproportionately large functional losses. The findings emphasize the need for resilience strategies that go beyond network topology to incorporate freight flow dynamics.

42 ENGINEERING↗
DOE OSTI2017

Emergent inequality and self-organized social classes in a network of power and frustration

We propose a simple agent-based model on a network to conceptualize the allocation of limited wealth among more abundant expectations at the interplay of power, frustration, and initiative. Concepts imported from the statistical physics of frustrated systems in and out of equilibrium allow us to compare subjective measures of frustration and satisfaction to collective measures of fairness in wealth distribution, such as the Lorenz curve and the Gini index. We find that a completely libertarian, law-of-the-jungle setting, where every agent can acquire wealth from or lose wealth to anybody else invariably leads to a complete polarization of the distribution of wealth vs. opportunity. This picture is however dramatically ameliorated when hard constraints are imposed over agents in the form of a limiting network of transactions. There, an out of equilibrium dynamics of the networks, based on a competition between power and frustration in the decision-making of agents, leads to network coevolution. The ratio of power and frustration controls different dynamical regimes separated by kinetic transitions and characterized by drastically different values of equality. It also leads, for proper values of social initiative, to the emergence of three self-organized social classes, lower, middle, and upper class. Their dynamics, which appears mostly controlled by the middle class, drives a cyclical regime of dramatic social changes.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2008

Dynamic Routing for Delay-Tolerant Networking in Space Flight Operations

Computational self-sufficiency - the making of communication decisions on the basis of locally available information that is already in place, rather than on the basis of information residing at other entities - is a fundamental principle of Delay-Tolerant Networking. Contact Graph Routing is an attempt to apply this principle to the problem of dynamic routing in an interplanetary DTN. Testing continues, but preliminary results are promising.

CGR↗
DOE OSTI2025

Symplectic neural network and its application to charged particle dynamics in electromagnetic fields

Recently, machine learning models have shown many successes in various applications in science and technology. In this work, we focus on the charged particle dynamics, with the development of a class of symplectic neural networks, including a linear version, SympMat, and a nonlinear version, HénonNet. Both are designed to preserve the structure of Hamiltonian systems. We show that they can be used to model relevant Hamiltonian systems of interest in plasma physics and astrophysics, for linear and nonlinear charged particle dynamics, with the potential to bridge multi-scale simulations. These symplectic neural networks are adapted to the applications in plasma simulations and particle-wave interaction with parametric dependence and periodicity, where we have investigated their performance and accuracy. In particular, SympMat is shown to outperform the traditional Boris particle pusher down to the sub-gyroperiod scale in the case of charged particles in uniform magnetic fields. HénonNet successfully predicts the hot electron distribution, which is validated against theoretical results. These results highlight the potential of symplectic neural networks as a trajectory integrator for particle-in-cell simulations or a fast surrogate to replace conventional numerical schemes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Real-time method for establishing a detection map for a network of sensors

A method for establishing a detection map of a dynamically configurable sensor network. This method determines an appropriate set of locations for a plurality of sensor units of a sensor network and establishes a detection map for the network of sensors while the network is being set up; the detection map includes the effects of the local terrain and individual sensor performance. Sensor performance is characterized during the placement of the sensor units, which enables dynamic adjustment or reconfiguration of the placement of individual elements of the sensor network during network set-up to accommodate variations in local terrain and individual sensor performance. The reconfiguration of the network during initial set-up to accommodate deviations from idealized individual sensor detection zones improves the effectiveness of the sensor network in detecting activities at a detection perimeter and can provide the desired sensor coverage of an area while minimizing unintentional gaps in coverage.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

More Opportunities than Wealth. A Network of Power and Frustration

We introduce a minimal agent-based model to qualitatively conceptualize the allocation of limited wealth among more abundant opportunities. We study the interplay of power, satisfaction and frustration in the problem of wealth distribution, concentration, and inequality. This framework allows us to compare subjective measures of frustration and satisfaction to collective measures of fairness in wealth distribution, such as the Lorenz curve and the Gini index. We find that a completely libertarian, law-of-the-jungle setting, where every agent can acquire wealth from, or lose wealth to, anybody else invariably leads to a complete polarization of the distribution of wealth vs. opportunity, only minimally ameliorated by disorder in a non-optimized society. The picture is however dramatically modified when hard constraints are imposed over agents, and they are forced to share wealth with neighbors on a network. We discuss the case of random networks and scale free networks. We then propose an out of equilibrium dynamics of the networks, based on a competition of power and frustration in the decision-making of agents that leads to network evolution. We show that the ratio of power and frustration controls different dynamical regimes separated by kinetic transition and characterized by drastically different values of the indices of equality.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Distributed energy management for community microgrids considering network operational constraints and building thermal dynamics

A distributed energy management system for community microgrids is developed here. Unlike a centralized optimization-based energy management system, it schedules distributed energy resources and energy storage systems, as well as residential appliances, indirectly through iterative interaction between the microgrid central controller and home energy management systems, based on price signals. In each iteration, the microgrid central controller adjusts the scheduling of distributed energy resources and energy storage systems at the microgrid level. Meanwhile, the home energy management system of each house adjusts the scheduling of residential appliances. Then, the energy price at each bus is updated according to the unbalanced power between generation and demand. The optimization converges when the unbalanced power of all buses is close to zero, i.e., the microgrid central controller and home energy management systems reach an agreement on the energy price and generation/consumption. In particular, a detailed thermal dynamic model of the house is integrated into the HEMS scheduling for intelligent control of the heating, ventilation, and air-conditioning system by customers. Lastly, the distribution network is also considered to make the energy price signal locational. Results of case studies validate the efficacy of the proposed distributed energy management system.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Networked Microgrid Topology Reconfiguration to Promote Fairness in Proactive Load Shedding

Increasing occurrences of natural disasters and grid emergency events consistently challenge the safe and reliable operations of power systems. During such emergency situations, system operators may proactively shed load to mitigate risks. However, uncoordinated implementation of load shedding may disrupt electricity supply and even lead to cascading failures. Meanwhile, it is crucial to address potential biases affecting different customers when executing load shedding. This paper addresses the dynamic topology reconfiguration problem for networked microgrids with distributed energy resources under emergency conditions. Specifically, we propose a novel rolling-horizon optimization model that integrates fairness-aware constraints into the networked microgrid topology reconfiguration. Unlike existing approaches that focus solely on efficiency or apply fairness considerations in static settings, our method explicitly incorporates temporal fairness constraints to restrict repeated or excessive load curtailment for load blocks. Moreover, the fairness-aware constraints are specifically developed for the context of dynamic networked microgrid topology reconfiguration, and are designed to be convex or amenable to linear reformulations, which offers a more tractable alternative to traditional models with non-convex formulations. Numerical studies on a modified IEEE 13-bus system and a larger-sized SMART-DS networked microgrid system demonstrate the performance of the proposed algorithm towards more fairness-aware networked microgrid topology reconfiguration decision-making.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Machine learning surrogate for charged particle beam dynamics with space charge based on a recurrent neural network with aleatoric uncertainty

In this work, we develop a machine learning (ML) model with aleatoric uncertainty for the low energy beam transport (LEBT) region of the LANSCE linear accelerator in which we model the transport of a space-charge-dominated 750 keV proton beam through a lattice of 22 quadrupole magnets. Our ML model is developed based on data generated by a Kapchinsky–Vladimirsky (KV) envelope model of beam transport. We show that a recurrent neural network can be used as a dynamical surrogate model for fast prediction of the LEBT beam envelope. Furthermore, we endow the model with the prediction of aleatoric uncertainty and compare three different approaches. We demonstrate that the ML-based uncertainty quantification models are well calibrated and produce good estimates of the regions where the model is less certain about its predictions. This ML framework is a necessary step in the development of a real-time virtual diagnostic tool with uncertainty quantification that can be integrated into more complex downstream tasks (e.g., adaptive control or learning flexible control policies via reinforcement learning) for improved efficiency in beam operations. In future work, we plan to expand on this preliminary study by considering more realistic envelope models that include longitudinal momentum spread and dispersive effects in bending magnets, as well as particle tracking codes with 3D space charge (such as and ). Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Enhancing Power Distribution System Resilience with Fusion-GNN: A Dynamic Graph Representation Learning Approach

This paper explores the applications of Fusion Graph Neural Network (FuGNN) on power distribution systems. FuGNN effectively models dynamic networks with evolving topology and features. Applied to power system network reconfiguration, FuGNN demonstrates its feasibility in optimizing switch configurations to minimize unserved loads and operational costs during extreme events. Additionally, FuGNN supports various downstream tasks, such as node feature prediction, further enhancing its versatility and applicability in power system resilience.

Liu, Boming↗
DOE OSTI2021

Physics-based, neural network force fields for reactive molecular dynamics: Investigation of carbene formation from [EMIM + ][OAc - ]

Reactive molecular dynamics simulations enable detailed understanding of solvent effects on chemical reaction mechanisms and reaction rates. While classical molecular dynamics using reactive force fields allows significantly longer simulation time scales and larger system sizes compared with ab initio molecular dynamics, constructing reactive force fields is a difficult and complex task. In this work, we describe a general approach following the Empirical Valence Bond (EVB) framework for constructing ab initio reactive force fields for condensed phase simulations by combining physics-based methods with neural networks (PB/NN). The physics-based terms ensure correct asymptotic behavior of electrostatic, polarization, and dispersion interactions, and are compatible with existing solvent force fields. Neural networks are utilized for versatile description of short-range orbital interactions within the transition state region, and accurate rendering of vibrational motion of the reacting complex. Herein, we demonstrate our methodology for a simple deprotonation reaction of the 1-ethyl-3-methylimidazolium (EMIM+) cation with acetate to form 1-ethyl- 3-methylimidazol-2-ylidene and acetic acid. Our PB/NN force field exhibits ~ 1 kJ/mol MAE accuracy within the transition state region for the gas-phase complex. To characterize solvent modulation of the reaction profile, we compute potentials of mean force (PMFs) for the gas-phase reaction as well as the reaction within a four ion cluster, and benchmark against ab initio molecular dynamics simulations. We find that the surrounding ionic environment significantly destabilizes formation of the carbene product, and we show that this effect is accurately captured by the reactive force field. By construction, the PB/NN potential may be directly employed for simulations of other solvents/chemical environments without additional parameterization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Controlling the self-organizing dynamics in a sandpile model on complex networks by failure tolerance

In this paper, we propose a strategy to control the self-organizing dynamics of the Bak-Tang-Wiesenfeld (BTW) sandpile model on complex networks by allowing some degree of failure tolerance for the nodes and introducing additional active dissipation while taking the risk of possible node damage. We show that the probability for large cascades significantly increases or decreases respectively when the risk for node damage outweighs the active dissipation and when the active dissipation outweighs the risk for node damage. By considering the potential additional risk from node damage, a non-trivial optimal active dissipation control strategy which minimizes the total cost in the system can be obtained. Under some conditions the introduced control strategy can decrease the total cost in the system compared to the uncontrolled model. Moreover, when the probability of damaging a node experiencing failure tolerance is greater than the critical value, then no matter how successful the active dissipation control is, the total cost of the system will have to increase. This critical damage probability can be used as an indicator of the robustness of a network or system. Copyright (C) EPLA, 2015

Qi, Junjian↗
DOE OSTI2017

Water-anion hydrogen bonding dynamics: Ultrafast IR experiments and simulations

Many of water’s remarkable properties arise from its tendency to form an intricate and robust hydrogen bond network. Understanding the dynamics that govern this network is fundamental to elucidating the behavior of pure water and water in biological and physical systems. In ultrafast nonlinear infrared experiments, the accessible time scales are limited by water’s rapid vibrational relaxation (1.8 ps for dilute HOD in H 2 O), precluding interrogation of slow hydrogen bond evolution in non-bulk systems. Here in this paper, hydrogen bonding dynamics in bulk D 2 O were studied from the perspective of the much longer lived (36.2 ps) CN stretch mode of selenocyanate (SeCN-) using polarization selective pump-probe (PSPP) experiments, two-dimensional infrared (2D IR) vibrational echo spectroscopy, and molecular dynamics simulations. The simulations make use of the empirical frequency mapping approach, applied to SeCN - for the first time. The PSPP experiments and simulations show that the orientational correlation function decays via fast (2.0 ps) restricted angular diffusion (wobbling-in-a-cone) and complete orientational diffusive randomization (4.5 ps). Spectral diffusion, quantified in terms of the frequency-frequency correlation function, occurs on two time scales. The initial 0.6 ps time scale is attributed to small length and angle fluctuations of the hydrogen bonds between water and SeCN - . The second 1.4 ps measured time scale, identical to that for HOD in bulk D 2 O, reports on the collective reorganization of the water hydrogen bond network around the anion. Lastly, the experiments and simulations provide details of the anion-water hydrogen bonding and demonstrate that SeCN- is a reliable vibrational probe of the ultrafast spectroscopy of water.

14 SOLAR ENERGY↗