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DOE OSTI2024

From ionic clusters dynamics to network constraints in ionic polymer solutions

Physical networks formed by ionizable polymers with ionic clusters as crosslinks are controlled by coupled dynamics that transcend from ionic clusters through chain motion to macroscopic response. Here, the coupled dynamics, across length scales, from the ionic clusters to the networks in toluene swollen polystyrene sulfonate networks, were directly correlated, as the electrostatic environment of the physical crosslinks was altered. The multiscale insight is attained by coupling neutron spin echo measurements with molecular dynamics simulations, carried out to times typical of relaxation of polymers in solutions. The experimental dynamic structure factor is in outstanding agreement with the one calculated from computer simulations, as the networks are perturbed by elevating the temperature and changing the electrostatic environment. In toluene, the long-lived clusters remain stable over hundreds of ns across a broad temperature range, while the polymer network remains dynamic. In conclusion, though the size of the clusters changes as the dielectric constant of the solvent is modified through the addition of ethanol, they remain stable but morph, enhancing the polymer chain dynamics.

36 MATERIALS SCIENCE↗

NASA NTRS1999

Gene Regulation Networks for Modeling Drosophila Development

gene regulation morphogenesis network model↗

DOE OSTI2014

OpenSoC Fabric

Recent advancements in technology scaling have shown a trend towards greater integration with large-scale chips containing thousands of processors connected to memories and other I/O devices using non-trivial network topologies. Software simulation proves insufficient to study the tradeoffs in such complex systems due to slow execution time, whereas hardware RTL development is too time-consuming. We present OpenSoC Fabric, an on-chip network generation infrastructure which aims to provide a parameterizable and powerful on-chip network generator for evaluating future high performance computing architectures based on SoC technology. OpenSoC Fabric leverages a new hardware DSL, Chisel, which contains powerful abstractions provided by its base language, Scala, and generates both software (C++) and hardware (Verilog) models from a single code base. The OpenSoC Fabric2 infrastructure is modeled after existing state-of-the-art simulators, offers large and powerful collections of configuration options, and follows object-oriented design and functional programming to make functionality extension as easy as possible.

Source record↗

DOE OSTI2014

OpenSoC Fabric

Source record↗

NASA NTRS2001

Integrating LMINET with TAAM and SIMMOD: A Feasibility Study

LMINET is a queuing network air traffic simulation model implemented at 64 large airports and the entire National Airspace System in the United States. TAAM and SIMMOD are two widely used air traffic event-driven simulation models mostly for airports. Based on our proposed Progressive Augmented window approach, TAAM and SIMMOD are integrated with LMINET though flight schedules. In the integration, the flight schedules are modified through the flight delays reported by the other models. The benefit to the local simulation study is to let TAAM or SIMMOD take the modified schedule from LMINET, which takes into account of the air traffic congestion and flight delays at the national network level. We demonstrate the value of the integrated models by the case studies at Chicago O'Hare International Airport and Washington Dulles International Airport. Details of the integration are reported and future work for a full-blown integration is identified.

Long, Dou↗

NASA NTRS2018

New Neural Network Cloud Mask Algorithm Based on Radiative Transfer Simulations

Cloud detection and screening constitute critically important first steps required to derive many satellite data products. Traditional threshold-based cloud mask algorithms require a complicated design process and fine tuning for each sensor, and they have difficulties over areas partially covered with snow/ice. Exploiting advances in machine learning techniques and radiative transfer modeling of coupled environmental systems, we have developed a new, threshold-free cloud mask algorithm based on a neural network classifier driven by extensive radiative transfer simulations. Statistical validation results obtained by using collocated CALIOP and MODIS data show that its performance is consistent over different ecosystems and significantly better than the MODIS Cloud Mask (MOD35 C6) during the winter seasons over snow-covered areas in the mid-latitudes. Simulations using a reduced number of satellite channels also show satisfactory results, indicating its flexibility to be configured for different sensors. Comparedto threshold-based methods and previous machine-learning approaches, this new cloud mask (i) does not rely on thresholds, (ii) needs fewer satellite channels, (iii) has superior performance during winter seasons in mid-latitude areas, and (iv) can easily be applied to different sensors.

cloud mask algorithms↗

DOE OSTI2022

Using Hyperoptimized Tensor Networks and First-Principles Electronic Structure to Simulate the Experimental Properties of the Giant {Mn 84 } Torus

The single-molecule magnet {Mn 84 } is a challenge to theory because of its high nuclearity. Here, we directly compute two experimentally accessible observables, the field-dependent magnetization up to 75 T and the temperature-dependent heat capacity, using parameter-free theory. In particular, we use first-principles calculations to derive short- and long-range exchange interactions and compute the exact partition function of the resulting classical Potts and Ising spin models for all 84 Mn S = 2 spins to obtain observables. The latter computation is made possible by using hyperoptimized tensor network contractions, a technique developed to simulate quantum supremacy circuits. We also synthesize the magnet and measure its heat capacity and magnetization, observing qualitative agreement between theory and experiment and identifying an unusual bump in the heat capacity and a plateau in the magnetization. Our work also identifies some limitations of current theoretical modeling in large magnets, such as sensitivity to small, long-range exchange couplings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Search for $t\bar{t}H/A \rightarrow t\bar{t}t\bar{t}$ production in proton–proton collisions at $\sqrt{s}=13$ $\text {TeV}$ with the ATLAS detector

A search is presented for a heavy scalar (H) or pseudo-scalar (A) predicted by the two-Higgs-doublet models, where the H/A is produced in association with a top-quark pair $(t\bar{t}H/A),$ and with the H/A decaying into a $t\bar{t}$ pair. The full LHC Run 2 proton–proton collision data collected by the ATLAS experiment is used, corresponding to an integrated luminosity of $139~\text {fb}^{-1}.$ Events are selected requiring exactly one or two opposite-charge electrons or muons. Data-driven corrections are applied to improve the modelling of the $t\bar{t}$ +jets background in the regime with high jet and b-jet multiplicities. These include a novel multi-dimensional kinematic reweighting based on a neural network trained using data and simulations. An H/A-mass parameterised graph neural network is trained to optimise the signal-to-background discrimination. In combination with the previous search performed by the ATLAS Collaboration in the multilepton final state, the observed upper limits on the $t\bar{t}H/A \rightarrow t\bar{t}t\bar{t}$ production cross-section at 95% confidence level range between 14 fb and 5.0 fb for an H/A with mass between 400 GeV and 1000 GeV , respectively. Assuming that both the H and A contribute to the $t\bar{t}t\bar{t}$ cross-section, tan β values below 1.7 or 0.7 are excluded for a mass of 400 GeV or 1000 GeV , respectively. The results are also used to constrain a model predicting the pair production of a colour-octet scalar, with the scalar decaying into a $t\bar{t}$ pair.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2005

A Comparison of Geographic Information Systems, Complex Networks, and Other Models for Analyzing Transportation Network Topologies

This report reviews six classes of models that are used for studying transportation network topologies. The report is motivated by two main questions. First, what can the "new science" of complex networks (scale-free, small-world networks) contribute to our understanding of transport network structure, compared to more traditional methods? Second, how can geographic information systems (GIS) contribute to studying transport networks? The report defines terms that can be used to classify different kinds of models by their function, composition, mechanism, spatial and temporal dimensions, certainty, linearity, and resolution. Six broad classes of models for analyzing transport network topologies are then explored: GIS; static graph theory; complex networks; mathematical programming; simulation; and agent-based modeling. Each class of models is defined and classified according to the attributes introduced earlier. The paper identifies some typical types of research questions about network structure that have been addressed by each class of model in the literature.

Alexandrov, Natalia↗

DOE OSTI2021

Point Adversarial Self-Mining: A Simple Method for Facial Expression Recognition

In this article, we propose a simple yet effective approach, called point adversarial self mining (PASM), to improve the recognition accuracy in facial expression recognition (FER). Unlike previous works focusing on designing specific architectures or loss functions to solve this problem, PASM boosts the network capability by simulating human learning processes: providing updated learning materials and guidance from more capable teachers. Specifically, to generate new learning materials, PASM leverages a point adversarial attack method and a trained teacher network to locate the most informative position related to the target task, generating harder learning samples to refine the network. The searched position is highly adaptive since it considers both the statistical information of each sample and the teacher network capability. Other than being provided new learning materials, the student network also receives guidance from the teacher network. After the student network finishes training, the student network changes its role and acts as a teacher, generating new learning materials and providing stronger guidance to train a better student network. Here, the adaptive learning materials generation and teacher/student update can be conducted more than one time, improving the network capability iteratively. Extensive experimental results validate the efficacy of our method over the existing state of the arts for FER.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1990

A simulation survey of galaxy interactions

Many carefully selected samples of interacting galaxies have been observed extensively in attempts to clarify whether interaction produces activity in galaxies. Because the sample members represent a wide range of encounter parameters and times, one can then study whether there are correlations between observable encounter features and, for example, Seyfert activity. On the other hand, in theoretical studies, simulations typically deal with either time-consuming detailed modelling of single galaxy pairs or tracing a few model encounters over time. The authors extend the observational survey approach by combining it with a simulation survey. The authors are conducting a survey of model encounters, covering the most important encounter parameters over a wide range. Some parameters, such as companion structure and initial velocity, are demonstratably less important and can be ignored in a first pass. The parameter range must be richly enough sampled so that the authors can evaluate the uniqueness of the observable morphology and velocity structure of the resulting simulated pairs to diagnose unobservable companion orbit parameters. They are using a self-gravitating polar n-body code run on the Cray X-MP at the Alabama Supercomputer Network. For each simulation, the authors have stellar and gas distributions predicted over, typically, a billion years, along with information on gas motions within the disk and any material captured by the companion or lost to the system. Features of disturbed spiral galaxies are sensitive enough to time and encounter parameters so that a match of the simulation survey results to observations can be applied as starting points to infer unobservable orbital or system parameters in actual sample members. This should enable them to examine whether interesting observed properties (Seyfert activity, nuclear star-formation rate) are functions of unobservable dynamical properties which characterize each encounter. Any correlations (or lack of some expected ones) will provide strong clues as to how or whether these phenomena are related to interactions. Aside from its use with such observed samples, this survey should greatly speed determination of initial orbital parameters for more detailed subsequent simulations of individual systems.

Byrd, Gene G.↗

DOE OSTI2019

An Integrated Hydrological Model for Long-Term Monitoring in Tims Branch Watershed, SC - 19435

The Tims Branch watershed in Savannah River Site (SRS), South Carolina is a small-scale watershed that has been impacted by contaminated runoff and discharge wastewater from nuclear research facilities located within the watershed over the past century. Innovative remediation technologies, such as tin injection and pump and treat, have been implemented to remove heavy metals and volatile organic compounds (VOCs) from the watershed. Today, the Tims Branch watershed serves as a test-bed for monitoring the performance of remediation activities. This study describes the development of the two-dimensional integrated surface water/groundwater model for Tims Branch watershed to assess the impact of cleanup activities on hydrological processes in this watershed. This model will serve as a tool to simulate the effect of climatic events on overland flow distribution and further on will be used to assess contaminant transport. This paper illustrates the application of the developed model for simulation of overland flow depth and velocity in Tims Branch watershed and streamflow in A-014 outfall tributary. The watershed includes the second order Tims Branch stream, several outfalls, and a network of tributaries. Simulation of non-calibrated overland flow was conducted for the years 2016 using available stream flow data within the watershed. Recent flow data from a newly deployed stage gauge was also used to assess the model results. The results show the model ability to simulate overland flow and stream flow and can be used as a tool to represent the hydrological conditions in the Tims Branch watershed. The results of this model simulation will be further used to develop contaminant transport model. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS2001

Performance of a Regional Aeronautical Telecommunications Network

This paper reports the findings of the simulation of the ATN (Aeronautical Telecommunications Network) for three typical average-sized U.S. airports and their associated air traffic patterns. The models of the protocols were designed to achieve the same functionality and meet the ATN specifications. The focus of this project is on the subnetwork and routing aspects of the simulation. To maintain continuous communication between the aircrafts and the ground facilities, a model based on mobile IP is used. The results indicate that continuous communication is indeed possible. The network can support two applications of significance in the immediate future FTP and HTTP traffic. Results from this simulation prove the feasibility of development of the ATN concept for AC/ATM (Advanced Communications for Air Traffic Management).

Bretmersky, Steven C.↗

DOE OSTI2021

Three-dimensional atomic packing in amorphous solids with liquid-like structure

Liquids and solids are two fundamental states of matter. However, our understanding of their three-dimensional atomic structure is mostly based on physical models. Here we use atomic electron tomography to experimentally determine the three-dimensional atomic positions of monatomic amorphous solids, namely a Ta thin film and two Pd nanoparticles. We observe that pentagonal bipyramids are the most abundant atomic motifs in these amorphous materials. Instead of forming icosahedra, the majority of pentagonal bipyramids arrange into pentagonal bipyramid networks with medium-range order. Molecular dynamics simulations further reveal that pentagonal bipyramid networks are prevalent in monatomic metallic liquids, which rapidly grow in size and form more icosahedra during the quench from the liquid to the glass state. Furthermore, these results expand our understanding of the atomic structures of amorphous solids and will encourage future studies on amorphous–crystalline phase and glass transitions in non-crystalline materials with three-dimensional atomic resolution.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Distributed Detection of Malicious Attacks on Consensus Algorithms with Applications in Power Networks

Consensus-based distributed algorithms are well suited for coordination among agents in a cyber-physical system. These distributed schemes, however, suffer from their vulnerability to cyber attacks that are aimed at manipulating data and control ow. In this article, we present a novel distributed method for detecting the presence of such intrusions for a distributed multi-agent system following ratio consensus. We employ a Max-Min protocol to develop low cost, easy to implement detection strategies where each participating node detects the intrusion independently, eliminating the need for a trusted certifying agent in the network. The effectiveness of the detection method is demonstrated by numerical simulations on a 1000 node network to demonstrate the efficacy and simplicity of implementation.

27 ARPA - Advanced Research Projects Agency-Energy↗

NASA NTRS2000

Trainable Gene Regulation Networks with Applications to Drosophila Pattern Formation

This chapter will very briefly introduce and review some computational experiments in using trainable gene regulation network models to simulate and understand selected episodes in the development of the fruit fly, Drosophila melanogaster. For details the reader is referred to the papers introduced below. It will then introduce a new gene regulation network model which can describe promoter-level substructure in gene regulation. As described in chapter 2, gene regulation may be thought of as a combination of cis-acting regulation by the extended promoter of a gene (including all regulatory sequences) by way of the transcription complex, and of trans-acting regulation by the transcription factor products of other genes. If we simplify the cis-action by using a phenomenological model which can be tuned to data, such as a unit or other small portion of an artificial neural network, then the full transacting interaction between multiple genes during development can be modelled as a larger network which can again be tuned or trained to data. The larger network will in general need to have recurrent (feedback) connections since at least some real gene regulation networks do. This is the basic modeling approach taken, which describes how a set of recurrent neural networks can be used as a modeling language for multiple developmental processes including gene regulation within a single cell, cell-cell communication, and cell division. Such network models have been called "gene circuits", "gene regulation networks", or "genetic regulatory networks", sometimes without distinguishing the models from the actual modeled systems.

Mjolsness, Eric↗

DOE OSTI2014

24.77 Pflops on a Gravitational Tree-Code to Simulate the Milky Way Galaxy with 18600 GPUs, In: SC '14: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis

We have simulated, for the first time, the long term evolution of the Milky Way Galaxy using 51 billion particles on the Swiss Piz Daint supercomputer with our N-body gravitational tree-code Bonsai. Herein, we describe the scientific motivation and numerical algorithms. The Milky Way model was simulated for 6 billion years, during which the bar structure and spiral arms were fully formed. This improves upon previous simulations by using 1000 times more particles, and provides a wealth of new data that can be directly compared with observations. We also report the scalability on both the Swiss Piz Daint and the US ORNL Titan. On Piz Daint the parallel efficiency of Bonsai was above 95%. The highest performance was achieved with a 242 billion particle Milky Way model using 18600 GPUs on Titan, thereby reaching a sustained GPU and application performance of 33.49 Pflops and 24.77 Pflops respectively.

Computer Science↗

NASA NTRS1998

Virtual Environment User Interfaces to Support RLV and Space Station Simulations in the ANVIL Virtual Reality Lab

Several virtual reality I/O peripherals were successfully configured and integrated as part of the author's 1997 Summer Faculty Fellowship work. These devices, which were not supported by the developers of VR software packages, use new software drivers and configuration files developed by the author to allow them to be used with simulations developed using those software packages. The successful integration of these devices has added significant capability to the ANVIL lab at MSFC. In addition, the author was able to complete the integration of a networked virtual reality simulation of the Space Shuttle Remote Manipulator System docking Space Station modules which was begun as part of his 1996 Fellowship. The successful integration of this simulation demonstrates the feasibility of using VR technology for ground-based training as well as on-orbit operations.

Dumas, Joseph D., II↗