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All sources NASA NTRS DOE OSTI

DOE OSTI2023

A Theoretical Open Architecture Framework and Technology Stack for Digital Twins in Energy Sector Applications

Digital twin is often viewed as a technology that can assist engineers and researchers make data-driven system and network-level decisions. Across the scientific literature, digital twins have been consistently theorized as a strong solution to facilitate proactive discovery of system failures, system and network efficiency improvement, system and network operation optimization, among others. With their strong affinity to the industrial metaverse concept, digital twins have the potential to offer high-value propositions that are unique to the energy sector stakeholders to realize the true potential of physical and digital convergence and pertinent sustainability goals. Although the technology has been known for a long time in theory, its practical real-world applications have been so far limited, nevertheless with tremendous growth projections. In the energy sector, there have been theoretical and lab-level experimental analysis of digital twins but few of those experiments resulted in real-world deployments. There may be many contributing factors to any friction associated with real-world scalable deployment in the energy sector such as cost, regulatory, and compliance requirements, and measurable and comparable methods to evaluate performance and return on investment. Those factors can be potentially addressed if the digital twin applications are built on the foundations of a scalable and interoperable framework that can drive a digital twin application across the project lifecycle: from ideation to theoretical deep dive to proof of concept to large-scale experiment to real-world deployment at scale. This paper is an attempt to define a digital twin open architecture framework that comprises a digital twin technology stack (D-Arc) coupled with information flow, sequence, and object diagrams. Those artifacts can be used by energy sector engineers and researchers to use any digital twin platform to drive research and engineering. This paper also provides critical details related to cybersecurity aspects, data management processes, and relevant energy sector use cases.

Gourisetti, Sri, Nikhil Gupta (ORCID:0000000188778↗

DOE OSTI2020

Distributed Algorithm for Volt-VAr Optimization in Unbalanced Distribution System

Conservation voltage reduction (CVR) is implemented in the distribution system to reduce the voltage along the feeder with the objective to reduce the power consumption. Due to the increased penetration of distributed generators in the distribution system the centralized control is cumbersome. Hence, in this paper, a distributed algorithm is proposed for volt-var optimization (VVO) with CVR objective in a three-phase unbalanced distribution network. The proposed method is based on alternating direction method of multipliers (ADMM) algorithm. Mathematically the problem is formulated as a convex optimization problem with reactive power support from smart inverters. The convexity guarantees the solution obtained using the proposed method is a converged solution. The proposed method is validated on IEEE 4-bus and 13-bus three-phase unbalanced systems.

ADMM↗

NASA NTRS1973

Satellite orbit determination

A historic account of the activities of the Satellite OD Group during the MM'71 mission is given along with an assessment of the accuracy of the determined orbit of the Mariner 9 spacecraft. Preflight study results are reviewed, and the major error sources described. Tracking and data fitting strategy actually used in the real time operations is itemized, and Deep Space Network data available for orbit fitting during the mission and the auxiliary information used by the navigation team are described. A detailed orbit fitting history of the first four revolutions of the satellite orbit of Mariner 9 is presented, with emphasis on the convergence problems and the delivered solution for the first orbit trim maneuver. Also included are a solution accuracy summary, the history of the spacecraft orbit osculating elements, the results of verifying the radio solutions with TV imaging data, and a summary of the normal points generated for the relativity experiment.

Jordan, J. F.↗

NASA NTRS1992

Application of a neural network to simulate analysis in an optimization process

A new experimental software package called NETS/PROSSS aimed at reducing the computing time required to solve a complex design problem is described. The software combines a neural network for simulating the analysis program with an optimization program. The neural network is applied to approximate results of a finite element analysis program to quickly obtain a near-optimal solution. Results of the NETS/PROSSS optimization process can also be used as an initial design in a normal optimization process and make it possible to converge to an optimum solution with significantly fewer iterations.

Rogers, James L.↗

DOE OSTI2021

Systems and methods for fast detection of elephant flows in network traffic

In a system for efficiently detecting large/elephant flows in a network, the rate at which the received packets are sampled is adjusted according to a top flow detection likelihood computed for a cache of flows identified in the arriving network traffic. After observing packets sampled from the network, Dirichlet-Categorical inference is employed to calculate a posterior distribution that captures uncertainty about the sizes of each flow, yielding a top flow detection likelihood. The posterior distribution is used to find the most likely subset of elephant flows. The technique rapidly converges to the optimal sampling rate at a speed O(1/n), where n is the number of packet samples received, and the only hyperparameter required is the targeted detection likelihood.

Gudibanda, Aditya↗

NASA NTRS2010

Experience with Delay-Tolerant Networking from Orbit

We describe the first use from space of the Bundle Protocol for Delay-Tolerant Networking (DTN) and lessons learned from experiments made and experience gained with this protocol. The Disaster Monitoring Constellation (DMC), constructed by Surrey Satellite Technology Ltd (SSTL), is a multiple-satellite Earth-imaging low-Earth-orbit sensor network in which recorded image swaths are stored onboard each satellite and later downloaded from the satellite payloads to a ground station. Store-and-forward of images with capture and later download gives each satellite the characteristics of a node in a disruption-tolerant network. Originally developed for the Interplanetary Internet, DTNs are now under investigation in an Internet Research Task Force (IRTF) DTN research group (RG), which has developed a bundle architecture and protocol. The DMC is technically advanced in its adoption of the Internet Protocol (IP) for its imaging payloads and for satellite command and control, based around reuse of commercial networking and link protocols. These satellites use of IP has enabled earlier experiments with the Cisco router in Low Earth Orbit (CLEO) onboard the constellation s UK-DMC satellite. Earth images are downloaded from the satellites using a custom IP-based high-speed transfer protocol developed by SSTL, Saratoga, which tolerates unusual link environments. Saratoga has been documented in the Internet Engineering Task Force (IETF) for wider adoption. We experiment with the use of DTNRG bundle concepts onboard the UK-DMC satellite, by examining how Saratoga can be used as a DTN convergence layer to carry the DTNRG Bundle Protocol, so that sensor images can be delivered to ground stations and beyond as bundles. Our practical experience with the first successful use of the DTNRG Bundle Protocol in a space environment gives us insights into the design of the Bundle Protocol and enables us to identify issues that must be addressed before wider deployment of the Bundle Protocol. Published in 2010 by John Wiley & Sons, Ltd. KEY WORDS: Internet; UK-DMC; satellite; Delay-Tolerant Networking (DTN); Bundle Protocol

Ivancic, W.↗

DOE OSTI2021

Distributed deep reinforcement learning for simulation control

Abstract Several applications in the scientific simulation of physical systems can be formulated as control/optimization problems. The computational models for such systems generally contain hyperparameters, which control solution fidelity and computational expense. The tuning of these parameters is non-trivial and the general approach is to manually ‘spot-check’ for good combinations. This is because optimal hyperparameter configuration search becomes intractable when the parameter space is large and when they may vary dynamically. To address this issue, we present a framework based on deep reinforcement learning (RL) to train a deep neural network agent that controls a model solve by varying parameters dynamically. First, we validate our RL framework for the problem of controlling chaos in chaotic systems by dynamically changing the parameters of the system. Subsequently, we illustrate the capabilities of our framework for accelerating the convergence of a steady-state computational fluid dynamics solver by automatically adjusting the relaxation factors of the discretized Navier–Stokes equations during run-time. The results indicate that the run-time control of the relaxation factors by the learned policy leads to a significant reduction in the number of iterations for convergence compared to the random selection of the relaxation factors. Our results point to potential benefits for learning adaptive hyperparameter learning strategies across different geometries and boundary conditions with implications for reduced computational campaign expenses 4 4 Data and codes available at https://github.com/Romit-Maulik/PAR-RL . .

42 ENGINEERING↗

NASA NTRS1999

Urban Heat Islands and Summertime Convective Thunderstorms in Atlanta: Three Case Studies

Data from both 27 sites in the Atlanta mesonet surface meteorological network and eight National Weather Service sites were analyzed for the period from 26 July to 3 August 1996. Analysis of the six precipitation events over the city during the period (each on a different day) showed that its urban heat island (UHI) induced a convergence zone that initiated three of the storms at different times of the day, i.e., 0630,0845, and 1445 EDT. Previous analysis has shown that New York City (NYC) effects summer daytime thunderstorm formation and/or movement. That study found that during nearly calm regional flow conditions the NYC UHI initiates convective activity. Moving thunderstorms, however, tended to bifurcate and to move around the city, due to its building barrier effect. The current Atlanta results thus agree with the NYC results with respect to thunderstorm initiation.

Bornstein, Robert↗

DOE OSTI2020

State-Constrained Grid-Forming Inverter Control for Robust Operation of AC Microgrids

The control of grid-forming inverters has become an important problem to achieve high efficiency, reliability, and resilience of the future power grid. The distributed control that utilizes a sparse communication network has been proposed for AC microgrids, in which each DG only has access to the information of a small number of its neighboring DGs, reducing the computational complexity and improving the resiliency to faults and unknown parameters. However, these approaches have not provided a clear analysis of the coupling between active/reactive power injections and the voltage magnitude/frequency or a distributed updating law with a solid theoretical foundation. Additionally, in the existing approaches, tracking the references from the secondary control may violate operational constraints.

Xu, Ying↗

NASA NTRS1992

The interpretation of crustal dynamics data in terms of plate interactions and active tectonics of the Anatolian plate and surrounding regions in the Middle East

A detailed study was made of the consequences of the Arabian plate convergence against Eurasia and its effects on the tectonics of Anatolia and surrounding regions of the eastern Mediterranean. A primary source of information is time rates of change of baseline lengths and relative heights determined by repeated SLR measurements. These SLR observations are augmented by a network of GPS stations in Anatolia, Aegea, and Greece, established and twice surveyed since 1988. The existing SLR and GPS networks provide the spatial resolution necessary to reveal the details of ongoing tectonic processes in this area of continental collision. The effort has involved examining the state of stress in the lithosphere and relative plate motions as revealed by these space based geodetic measurements, seismicity, and earthquake mechanisms as well as the aseismic deformations of the plates from conventional geodetic data and geological evidence. These observations are used to constrain theoretical calculations of the relative effects of: (1) the push of the Arabian plate; (2) high topography of Eastern Anatolia; (3) the geometry and properties of African-Eurasian plate boundary; (4) subduction under the Hellenic Arc and southwestern Turkey; and (5) internal deformation and rotation of the Anatolian plate.

Toksoz, M. Nafi↗

DOE OSTI2020

Development of neural network force fields for corrosion studies

To fully understand the chemistry and physics of corrosion, novel methods of simulation must be developed. One approach is designing machine learning (ML) algorithms integrated with density functional theory to develop adaptive force fields to gain insight into corrosion behavior namely at the surface of metal oxides. Current methods of modeling corrosion are slow due to the computational cost of resolving both reaction mechanics and mass transport processes. Machine learning methods can be implemented to obtain structure-activity relationships at both the molecular and bulk scale while still retaining the accuracy of density functional theory (DFT) and significantly decreasing the time needed for simulations of complex chemical processes in the various environments of corrosion. Multiscale models are needed for corrosion studies to fully understand its processes not only at the atomic length scale (chemical bonding, energies, and forces), but also at the nano and meso length scales (solid-state physics and material science processes). Current methods of study include DFT, molecular dynamics, and Monte Carlo. The limitation of DFT is that only a small number of atoms or molecules can be simulated at that level of theory. Density functional theory is used to study the electronic structure of atoms and molecules, and calculate the force component of each atom. However, these calculations are limited to about 1000 atoms. Custom periodic boundary conditions (PBC) can be used to describe the various environments and defects that affect the atomic forces to produce a large data set from which a training set can be derived. Machine learning can be utilized to overcome the barrier of modeling macroscopic and multi-scale processes from ab initio calculations through the development of adaptive force fields. Local environments determine the atomic forces of a given system, therefore adaptive force fields must be created to produce reliable quantum mechanical calculations. This can be achieved by developing a learning algorithm that uses the mapped atomic forces or fingerprint as an input to produce energies and magnetic moments as output. A systematic approach was used to begin to build a data set in order to accurately describe the atomic forces in various environments. In Figure 4 below, a simple PBC cell of Fe{sub 2}O{sub 3} was first optimized. A surface optimization was performed next, followed by a hydroxylated surface optimization. Once this calculation has converged, the adsorption of halide species to the hydroxylated surface will be investigated. TensorFlow is an open source platform for machine learning developed by Google. Using a high level application program interface (API) such as Keras allows for building and training ML models easily in a number of different environments and languages. For this project, a neural network was developed within Anaconda in Python. Future Work: Further development of reference data set; Refining neural network and learning algorithm; Fingerprinting atomic environment to enable mapping of atomic force components; Choosing appropriate training set from reference data; Learning from training set and enabling non-linear mapping of training set fingerprints and the atomic forces; Estimation of uncertainty to identify ranges of outside applicability; Testing and analysis of molecular dynamic simulations.

36 MATERIALS SCIENCE↗

NASA NTRS1985

Exploiting parallel computing with limited program changes using a network of microcomputers

Network computing and multiprocessor computers are two discernible trends in parallel processing. The computational behavior of an iterative distributed process in which some subtasks are completed later than others because of an imbalance in computational requirements is of significant interest. The effects of asynchronus processing was studied. A small existing program was converted to perform finite element analysis by distributing substructure analysis over a network of four Apple IIe microcomputers connected to a shared disk, simulating a parallel computer. The substructure analysis uses an iterative, fully stressed, structural resizing procedure. A framework of beams divided into three substructures is used as the finite element model. The effects of asynchronous processing on the convergence of the design variables are determined by not resizing particular substructures on various iterations.

Rogers, J. L., Jr.↗

DOE OSTI2020

A Two-Stage Decomposition Approach for AC Optimal Power Flow

The alternating current optimal power flow (AC-OPF) problem is critical to power system operations and planning, but it is generally hard to solve due to its nonconvex and large-scale nature. Furthermore, this paper proposes a scalable decomposition approach in which the power network is decomposed into a master network and a number of subnetworks, where each network has its own AC-OPF subproblem. This formulates a two-stage optimization problem and requires only a small amount of communication between the master and subnetworks. The key contribution is a smoothing technique that renders the response of a subnetwork differentiable with respect to the input from the master problem, utilizing properties of the barrier problem formulation that naturally arises when subproblems are solved by a primal-dual interior-point algorithm. Consequently, existing efficient nonlinear programming solvers can be used for both the master problem and the subproblems. The advantage of this framework is that speedup can be obtained by processing the subnetworks in parallel, and it has convergence guarantees under reasonable assumptions. The formulation is readily extended to instances with stochastic subnetwork loads. Numerical results show favorable performance and illustrate the scalability of the algorithm which is able to solve instances with more than 11 million buses.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1993

Application of neural network to remote sensing of soil moisture using theoretical polarimetric backscattering coefficients

This paper investigates the potential application of neural network to inversion of soil moisture using polarimetric remote sensing data. The neural network used for the inversion of soil parameters is multi-layer perceptron trained with the back-propagation algorithm. The training data include the polarimetric backscattering coefficients obtained from theoretical surface scattering models together with an assumed nominal range of soil parameters which are comprised of the soil permittivity and surface roughness parameters. Soil permittivity is calculated from the soil moisture and the assumed soil texture based on an empirical formula at C-, L-, and P-bands. The rough surface parameters for the soil surface, which is described by the Gaussian random process, are the root-mean-square (rms) height and correlation length. For the rough surface scattering, small perturbation method is used for the L-band frequency, and Kirchhoff approximation is used for the C-band frequency to obtain the corresponding backscattering coefficients. During the training, the backscattering coefficients are the inputs to the neural net and the output from the net are compared with the desired soil parameters to adjust the interconnecting weights. The process is repeated for each input-output data entry and then for the entire training data until convergence is reached. After training, the backscattering coefficients are applied to the trained neural net to retrieve the soil parameters which are compared with the desired soil parameters to verify the effectiveness of this technique. Several cases are examined. First, for simplicity, the correlation length and rms height of the soil surface are fixed while soil moisture is varied. Soil moisture obtained using the neural networks with either L-band or C-band backscattering coefficients for the HH and VV polarizations as inputs is in good agreement with the desired soil moisture. The neural net output matches the desired output for the soil moisture range of 16 to 60 percent for the C-band case. The next case investigated is to vary both soil moisture and rms height while keeping the correlation length fixed. For this case, C-band backscattering coefficients are not sufficient for retrieving two parameters because the Kirchhoff approximation gives the same HH and VV backscattering coefficients. Therefore, the backscattering coefficients at two different frequency bands are necessary to find both the soil moisture and rms height. Finally, the neural nets are also applied to simultaneously invert soil moisture, rms height, and correlation length. Overall, the soil moisture retrieved from the neural network agrees very well with the desired soil moisture. This suggests that the neural network shows potential for retrieval of soil parameters from remote sensing data.

Wang, L.↗

DOE OSTI2023

Probing the self-ionization of liquid water with ab initio deep potential molecular dynamics

The chemical equilibrium between self-ionized and molecular water dictates the acid–base chemistry in aqueous solutions, yet understanding the microscopic mechanisms of water self-ionization remains experimentally and computationally challenging. Herein, Density Functional Theory (DFT)–based deep neural network (DNN) potentials are combined with enhanced sampling techniques and a global acid–base collective variable to perform extensive atomistic simulations of water self-ionization for model systems of increasing size. The explicit inclusion of long-range electrostatic interactions in the DNN potential is found to be crucial to accurately reproduce the DFT free energy profile of solvated water ion pairs in small (64 and 128 H 2 O) cells. The reversible work to separate the hydroxide and hydronium to a distance S is found to converge for simulation cells containing more than 500 H 2 O, and a distance of ∼ 8 Å is the threshold beyond which the work to further separate the two ions becomes approximately zero. The slow convergence of the potential of mean force with system size is related to a restructuring of water and an increase of the local order around the water ions. Calculation of the dissociation equilibrium constant illustrates the key role of long-range electrostatics and entropic effects in the water autoionization process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Closing transdisciplinary collaboration gaps of food-energy-water nexus research

The nexus of food, energy, and water (FEW) systems is key to ensuring global sustainability in the face of climate change, population growth, and urbanization. To address FEW resources inequity among different regions and countries, transdisciplinary research networking becomes increasingly important for tackling this intractable, complex grand challenge. In contrast to interdisciplinary or multidisciplinary research, transdisciplinary research emphasizes the interactions of scientific, cognitive, and social factors from a top-down view. Intellectual and strategic integrations entail weaving scientific, socioeconomic, and political perspectives together into a new convergence model and fostering a shared vision and comparable assessment, though these goals might not be realistically achievable in the short term. This article summarizes major barriers to transdisciplinary research on FEW nexus grand challenges and possible solutions to be implemented at multiple levels of distinct social systems. Implementation of the solutions relies on not only top-down incentives of governments but also bottom-up initiatives of academic communities and individual researchers. The relevance of shared interests and visions between the research communities and the public is emphasized.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS2011

Model Checking a Self-Stabilizing Distributed Clock Synchronization Protocol for Arbitrary Digraphs

This report presents the mechanical verification of a self-stabilizing distributed clock synchronization protocol for arbitrary digraphs in the absence of faults. This protocol does not rely on assumptions about the initial state of the system, other than the presence of at least one node, and no central clock or a centrally generated signal, pulse, or message is used. The system under study is an arbitrary, non-partitioned digraph ranging from fully connected to 1-connected networks of nodes while allowing for differences in the network elements. Nodes are anonymous, i.e., they do not have unique identities. There is no theoretical limit on the maximum number of participating nodes. The only constraint on the behavior of the node is that the interactions with other nodes are restricted to defined links and interfaces. This protocol deterministically converges within a time bound that is a linear function of the self-stabilization period.

Malekpour, Mahyar R.↗

NASA NTRS2012

Model Checking A Self-Stabilizing Synchronization Protocol for Arbitrary Digraphs

Malekpour, Mahyar R.↗