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DOE OSTI2021

Simulation of Electron-Proton Scattering Events by a Feature-Augmented and Transformed Generative Adversarial Network (FAT-GAN)

We apply generative adversarial network (GAN) technology to build an event generator that simulates particle production in electron-proton scattering that is free of theoretical assumptions about underlying particle dynamics. The difficulty of efficiently training a GAN event simulator lies in learning the complicated patterns of the distributions of the particles physical properties. We develop a GAN that selects a set of transformed features from particle momenta that can be generated easily by the generator, and uses these to produce a set of augmented features that improve the sensitivity of the discriminator. The new Feature-Augmented and Transformed GAN (FAT-GAN) is able to faithfully reproduce the distribution of final state electron momenta in inclusive electron scattering, without the need for input derived from domain-based theoretical assumptions. The developed technology can play a significant role in boosting the science of existing and future accelerator facilities, such as the Electron-Ion Collider.

Alanazi, Yasir↗

DOE OSTI2012

Identifying gaps in grid middleware on fast networks with the advanced networking initiative

As of 2012, a number of US Department of Energy (DOE) National Laboratories have access to a 100 Gb/s wide-area network backbone. The ESnet Advanced Networking Initiative (ANI) project is intended to develop a prototype network, based on emerging 100 Gb/s Ethernet technology. The ANI network will support DOE's science research programs. A 100 Gb/s network test bed is a key component of the ANI project. The test bed offers the opportunity for early evaluation of 100Gb/s network infrastructure for supporting the high impact data movement typical of science collaborations and experiments. In order to make effective use of this advanced infrastructure, the applications and middleware currently used by the distributed computing systems of large-scale science need to be adapted and tested within the new environment, with gaps in functionality identified and corrected. As a user of the ANI test bed, Fermilab aims to study the issues related to end-to-end integration and use of 100 Gb/s networks for the event simulation and analysis applications of physics experiments. In this paper we discuss our findings from evaluating existing HEP Physics middleware and application components, including GridFTP, Globus Online, etc. in the high-speed environment. These will include possible recommendations to the system administrators, application and middleware developers on changes that would make production use of the 100 Gb/s networks, including data storage, caching and wide area access.

Dykstra, Dave↗

DOE OSTI2016

Reynolds averaged turbulence modelling using deep neural networks with embedded invariance

There exists significant demand for improved Reynolds-averaged Navier–Stokes (RANS) turbulence models that are informed by and can represent a richer set of turbulence physics. This paper presents a method of using deep neural networks to learn a model for the Reynolds stress anisotropy tensor from high-fidelity simulation data. A novel neural network architecture is proposed which uses a multiplicative layer with an invariant tensor basis to embed Galilean invariance into the predicted anisotropy tensor. It is demonstrated that this neural network architecture provides improved prediction accuracy compared with a generic neural network architecture that does not embed this invariance property. Furthermore, the Reynolds stress anisotropy predictions of this invariant neural network are propagated through to the velocity field for two test cases. For both test cases, significant improvement versus baseline RANS linear eddy viscosity and nonlinear eddy viscosity models is demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Machine learning of hidden variables in multiscale fluid simulation

Solving fluid dynamics equations often requires the use of closure relations that account for missing microphysics. For example, when solving equations related to fluid dynamics for systems with a large Reynolds number, sub-grid effects become important and a turbulence closure is required, and in systems with a large Knudsen number, kinetic effects become important and a kinetic closure is required. By adding an equation governing the growth and transport of the quantity requiring the closure relation, it becomes possible to capture microphysics through the introduction of ‘hidden variables’ that are non-local in space and time. The behavior of the ‘hidden variables’ in response to the fluid conditions can be learned from a higher fidelity or ab-initio model that contains all the microphysics. In our study, a partial differential equation simulator that is end-to-end differentiable is used to train judiciously placed neural networks against ground-truth simulations. We show that this method enables an Euler equation based approach to reproduce non-linear, large Knudsen number plasma physics that can otherwise only be modeled using Boltzmann-like equation simulators such as Vlasov or particle-in-cell modeling.

42 ENGINEERING↗

NASA NTRS1987

Integration of communications and tracking data processing simulation for space station

A simplified model of the communications network for the Communications and Tracking Data Processing System (CTDP) was developed. It was simulated by use of programs running on several on-site computers. These programs communicate with one another by means of both local area networks and direct serial connections. The domain of the model and its simulation is from Orbital Replaceable Unit (ORU) interface to Data Management Systems (DMS). The simulation was designed to allow status queries from remote entities across the DMS networks to be propagated through the model to several simulated ORU's. The ORU response is then propagated back to the remote entity which originated the request. Response times at the various levels were investigated in a multi-tasking, multi-user operating system environment. Results indicate that the effective bandwidth of the system may be too low to support expected data volume requirements under conventional operating systems. Instead, some form of embedded process control program may be required on the node computers.

Lacovara, Robert C.↗

DOE OSTI2023

Elucidating the water–anatase TiO 2 (101) interface structure using infrared signatures and molecular dynamics

The structure and dynamics of water on solid surfaces critically affect the chemistry of materials in ambient and aqueous environments. Here, we investigate the hydrogen bonding network of water adsorbed on the majority (101) surface of anatase TiO 2 , a widely used photocatalyst, using polarization- and azimuth-resolved infrared spectroscopy combined with neural network potential molecular dynamics simulations. Our results show that one monolayer of water saturates the undercoordinated titanium (Ti 5c ) sites, forming one-dimensional chains of molecule hydrogen bonded to surface undercoordinated bridging oxygen (O 2c ) atoms. As the coverage increases, water adsorption on O 2c sites leads to significant restructuring of the water monolayer and the formation of a two-dimensional hydrogen bond network characterized by tightly bound pairs of water molecules on adjacent Ti 5c and O 2c sites. This structural motif likely persists at ambient conditions, influencing the reactions occurring there. In conclusion, the results reported here provide critical details of the structure of the water–anatase (101) interface that were previously hypothesized but unconfirmed experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Predicting Local Material Thickness from Steady-State Ultrasonic Wavefield Measurements Using a Convolutional Neural Network

Acoustic steady-state excitation spatial spectroscopy (ASSESS) is a full-field, ultrasonic non-destructive evaluation (NDE) technique used to locate and characterize defects in plate-like structures. ASSESS generates a steady-state, single-tone ultrasonic excitation in a structure and a scanning laser Doppler Vibrometer (LDV) measures the resulting full-field surface velocity response. Traditional processing techniques for ASSESS data rely on wavenumber domain analysis. This paper presents the alternative use of a convolutional neural network (CNN), trained using simulated ASSESS data, to predict the local plate thickness at every pixel in the wavefield measurement directly. The defect detection accuracy of CNN-based thickness predictions are shown to improve for defects of greater size, and for defects with higher thickness reductions. The CNN demonstrates the ability to predict thickness accurately in regions where Lamb wave dispersion relations are complex or unknown, such as near the boundaries of a test specimen, so long as the CNN is trained on data that accounts for these regions. The CNN also shows generalizability to ASSESS experimental data, despite an entirely simulated training dataset.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Solving Newton’s equations of motion with large timesteps using recurrent neural networks based operators

Classical molecular dynamics simulations are based on solving Newton’s equations of motion. Using a small timestep, numerical integrators such as Verlet generate trajectories of particles as solutions to Newton’s equations. We introduce operators derived using recurrent neural networks that accurately solve Newton’s equations utilizing sequences of past trajectory data, and produce energy-conserving dynamics of particles using timesteps up to 4000 times larger compared to the Verlet timestep. We demonstrate significant speedup in many example problems including 3D systems of up to 16 particles.

Newton’s equations↗

DOE OSTI2018

Topological vulnerability of power grids to disasters: Bounds, adversarial attacks and reinforcement

Natural disasters like hurricanes, floods or earthquakes can damage power grid devices and create cascading blackouts and islands. The nature of failure propagation and extent of damage, among other factors, is dependent on the structural features of the grid, that are distinct from that of random networks. This paper analyzes the structural vulnerability of real power grids to impending disasters and presents intuitive graphical metrics to quantify the extent of topological damage. We develop two improved graph eigen-value based bounds on the grid vulnerability. Further we study adversarial attacks aimed at weakening the grid’s structural robustness and present three combinatorial algorithms to determine the optimal topological attack. Simulations on power grid networks and comparison with existing work show the improvements of the proposed measures and attack schemes.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2014

Interstellar simulations using a unified microscopic-macroscopic Monte Carlo model with a full gas-grain network including bulk diffusion in ice mantles

We have designed an improved algorithm that enables us to simulate the chemistry of cold dense interstellar clouds with a full gas-grain reaction network. The chemistry is treated by a unified microscopic-macroscopic Monte Carlo approach that includes photon penetration and bulk diffusion. To determine the significance of these two processes, we simulate the chemistry with three different models. In Model 1, we use an exponential treatment to follow how photons penetrate and photodissociate ice species throughout the grain mantle. Moreover, the products of photodissociation are allowed to diffuse via bulk diffusion and react within the ice mantle. Model 2 is similar to Model 1 but with a slower bulk diffusion rate. A reference Model 0, which only allows photodissociation reactions to occur on the top two layers, is also simulated. Photodesorption is assumed to occur from the top two layers in all three models. We found that the abundances of major stable species in grain mantles do not differ much among these three models, and the results of our simulation for the abundances of these species agree well with observations. Likewise, the abundances of gas-phase species in the three models do not vary. However, the abundances of radicals in grain mantles can differ by up to two orders of magnitude depending upon the degree of photon penetration and the bulk diffusion of photodissociation products. We also found that complex molecules can be formed at temperatures as low as 10 K in all three models.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2012

Reduced-Order Modeling for Flutter/LCO Using Recurrent Artificial Neural Network

The present study demonstrates the efficacy of a recurrent artificial neural network to provide a high fidelity time-dependent nonlinear reduced-order model (ROM) for flutter/limit-cycle oscillation (LCO) modeling. An artificial neural network is a relatively straightforward nonlinear method for modeling an input-output relationship from a set of known data, for which we use the radial basis function (RBF) with its parameters determined through a training process. The resulting RBF neural network, however, is only static and is not yet adequate for an application to problems of dynamic nature. The recurrent neural network method [1] is applied to construct a reduced order model resulting from a series of high-fidelity time-dependent data of aero-elastic simulations. Once the RBF neural network ROM is constructed properly, an accurate approximate solution can be obtained at a fraction of the cost of a full-order computation. The method derived during the study has been validated for predicting nonlinear aerodynamic forces in transonic flow and is capable of accurate flutter/LCO simulations. The obtained results indicate that the present recurrent RBF neural network is accurate and efficient for nonlinear aero-elastic system analysis

Yao, Weigang↗

NASA NTRS1991

Electronic neural network for dynamic resource allocation

A VLSI implementable neural network architecture for dynamic assignment is presented. The resource allocation problems involve assigning members of one set (e.g. resources) to those of another (e.g. consumers) such that the global 'cost' of the associations is minimized. The network consists of a matrix of sigmoidal processing elements (neurons), where the rows of the matrix represent resources and columns represent consumers. Unlike previous neural implementations, however, association costs are applied directly to the neurons, reducing connectivity of the network to VLSI-compatible 0 (number of neurons). Each row (and column) has an additional neuron associated with it to independently oversee activations of all the neurons in each row (and each column), providing a programmable 'k-winner-take-all' function. This function simultaneously enforces blocking (excitatory/inhibitory) constraints during convergence to control the number of active elements in each row and column within desired boundary conditions. Simulations show that the network, when implemented in fully parallel VLSI hardware, offers optimal (or near-optimal) solutions within only a fraction of a millisecond, for problems up to 128 resources and 128 consumers, orders of magnitude faster than conventional computing or heuristic search methods.

Thakoor, A. P.↗

NASA NTRS2005

Large-Scale NASA Science Applications on the Columbia Supercluster

Columbia, NASA's newest 61 teraflops supercomputer that became operational late last year, is a highly integrated Altix cluster of 10,240 processors, and was named to honor the crew of the Space Shuttle lost in early 2003. Constructed in just four months, Columbia increased NASA's computing capability ten-fold, and revitalized the Agency's high-end computing efforts. Significant cutting-edge science and engineering simulations in the areas of space and Earth sciences, as well as aeronautics and space operations, are already occurring on this largest operational Linux supercomputer, demonstrating its capacity and capability to accelerate NASA's space exploration vision. The presentation will describe how an integrated environment consisting not only of next-generation systems, but also modeling and simulation, high-speed networking, parallel performance optimization, and advanced data analysis and visualization, is being used to reduce design cycle time, accelerate scientific discovery, conduct parametric analysis of multiple scenarios, and enhance safety during the life cycle of NASA missions. The talk will conclude by discussing how NAS partnered with various NASA centers, other government agencies, computer industry, and academia, to create a national resource in large-scale modeling and simulation.

Brooks, Walter↗

DOE OSTI2017

Sprites and State Channels: Payment Networks that Go Faster than Lightning

Bitcoin, Ethereum and other blockchain-based cryptocurrencies, as deployed today, cannot scale for wide-spread use. A leading approach for cryptocurrency scaling is a smart contract mechanism called a payment channel which enables two mutually distrustful parties to transact efficiently (and only requires a single transaction in the blockchain to set-up). Payment channels can be linked together to form a payment network, such that payments between any two parties can (usually) be routed through the network along a path that connects them. Crucially, both parties can transact without trusting hops along the route. In this paper, we propose a novel variant of payment channels, called Sprites, that reduces the worst-case “collateral cost” that each hop along the route may incur. The benefits of Sprites are two-fold. 1) In Lightning Network, a payment across a path of ℓ channels requires locking up collateral for Θ(ℓΔ) time, where Δ is the time to commit an on-chain transaction. Sprites reduces this cost to Θ(ℓ+Δ). 2) Unlike prior work, Sprites supports partial withdrawals and deposits, during which the channel can continue to operate without interruption. In evaluating Sprites we make several additional contributions. First, our simulation-based security model is the first formalism to model timing guarantees in payment channels. Our construction is also modular, making use of a generic abstraction from folklore, called the “state channel,” which we are the first to formalize. We also provide a simulation framework for payment network protocols, which we use to confirm that the Sprites construction mitigates against throughput-reducing attacks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Resonant interaction between phonons and PbTe/PbSe (001) misfit dislocation networks

Here this work aims at a quantitative and mechanistic understanding of the dynamic process of the phonon-dislocation interaction in PbTe/PbSe (001) heterostructures using the Concurrent Atomistic-Continuum (CAC) method as the simulation tool. The misfit dislocation network and the atomic-scale dislocation core structure obtained in the simulations are found to agree reasonably well with the experimental observations of the PbTe/PbSe (001) interface. Through visualizing the dynamic interaction between phonons and dislocations, as well as quantifying the dislocation vibration amplitude, the phonon energy transmission, and the thermal resistance of the misfit interfaces, this work has illustrated and quantified two mechanisms for phonon-dislocation interaction: (1) phonon scattering by the strain field of dislocations, and (2) phonon scattering by dislocations that vibrate via the local modes of a dislocation network; the latter, leads to resonant phonon-dislocation interaction, which is manifested as local maxima of out-of-phase vibration of the atoms on the two sides of the slip plane, leading to local minima of the energy transmission in the heterostructure that contains one interface. The local vibrational modes are found to be excited only by shear stress induced by transverse phonons. Among various resonant modes, the one with the lowest frequency has the strongest effect. This work has also demonstrated the collective motion of dislocations under ultrafast phonon pulses. In addition, the dynamic properties of the misfit dislocation network localized within one interface are found to be significantly altered by the presence of misfit dislocations at other interfaces, thus further confirming the cooperative dynamic nature of the motion of dislocations and phonons.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Neural network architecture for crossbar switch control

A Hopfield neural network architecture for the real-time control of a crossbar switch for switching packets at maximum throughput is proposed. The network performance and processing time are derived from a numerical simulation of the transitions of the neural network. A method is proposed to optimize electronic component parameters and synaptic connections, and it is fully illustrated by the computer simulation of a VLSI implementation of 4 x 4 neural net controller. The extension to larger size crossbars is demonstrated through the simulation of an 8 x 8 crossbar switch controller, where the performance of the neural computation is discussed in relation to electronic noise and inhomogeneities of network components.

Troudet, Terry P.↗

DOE OSTI2017

SQERTSS: Dynamic rank based throttling of transition probabilities in kinetic Monte Carlo simulations

Lattice based Kinetic Monte Carlo (KMC) simulations offer a powerful simulation technique for investigating large reaction networks while retaining spatial configuration information, unlike ordinary differential equations. However, large chemical reaction networks can contain reaction processes with rates spanning multiple orders of magnitude. This can lead to the problem of “KMC stiffness” (similar to stiffness in differential equations), where the computational expense has the potential to be overwhelmed by very short time-steps during KMC simulations, with the simulation spending an inordinate amount of KMC steps / cpu-time simulating fast frivolous processes (FFPs) without progressing the system (reaction network). In order to achieve simulation times that are experimentally relevant or desired for predictions, a dynamic throttling algorithm involving separation of the processes into speed-ranks based on event frequencies has been designed and implemented with the intent of decreasing the probability of FFP events, and increasing the probability of slow process events -- allowing rate limiting events to become more likely to be observed in KMC simulations. This Staggered Quasi-Equilibrium Rank-based Throttling for Steady-state (SQERTSS) algorithm designed for use in achieving and simulating steady-state conditions in KMC simulations. Lastly, as shown in this work, the SQERTSS algorithm also works for transient conditions: the correct configuration space and final state will still be achieved if the required assumptions are not violated, with the caveat that the sizes of the time-steps may be distorted during the transient period.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1989

Evolution of cosmic string networks

A discussion of the evolution and observable consequences of a network of cosmic strings is given. A simple model for the evolution of the string network is presented, and related to the statistical mechanics of string networks. The model predicts the long string density throughout the history of the universe from a single parameter, which researchers calculate in radiation era simulations. The statistical mechanics arguments indicate a particular thermal form for the spectrum of loops chopped off the network. Detailed numerical simulations of string networks in expanding backgrounds are performed to test the model. Consequences for large scale structure, the microwave and gravity wave backgrounds, nucleosynthesis and gravitational lensing are calculated.

Albrecht, Andreas↗