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DOE OSTI2024

Enhancing Lattice Kinetic Schemes for Fluid Dynamics with Lattice-Equivariant Neural Networks

A new class of equivariant neural networks is presented, hereby dubbed lattice-equivariant neural networks (LENNs), designed to satisfy local symmetries of a lattice structure. The approach develops within a recently introduced framework aimed at learning neural network-based surrogate models’ lattice Boltzmann collision operators. Whenever neural networks are employed to model physical systems, respecting symmetries and equivariance properties has been shown to be key for accuracy, numerical stability, and performance. Here, hinging on ideas from group representation theory, trainable layers are defined whose algebraic structure is equivariant with respect to the symmetries of the lattice cell. In this work, the presented method naturally allows for efficient implementations, in terms of both memory usage and computational costs, supporting scalable training/testing for lattices in two spatial dimensions and higher (in which the size of symmetry group grows). The approach is validated and tested considering 2D and 3D flowing dynamics, both in laminar and turbulent regimes. It is compared with group-averaged-based symmetric networks and with plain, nonsymmetric, networks, showing how the presented approach unlocks the (a posteriori) accuracy and training stability of the former models and the train/inference speed of the latter networks. (LENNs are about one order of magnitude faster than group-averaged networks in 3D.) The work in this paper opens toward practical use of machine learning-augmented lattice Boltzmann CFD in real-world simulations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Evolution of Robustness in Growing Random Networks

Networks are widely used to model the interaction between individual dynamic systems. In many instances, the total number of units and interaction coupling are not fixed in time, and instead constantly evolve. In networks, this means that the number of nodes and edges both change over time. Various properties of coupled dynamic systems, such as their robustness against noise, essentially depend on the structure of the interaction network. Therefore, it is of considerable interest to predict how these properties are affected when the network grows as well as their relationship to the growth mechanism. Here, we focus on the time evolution of a network’s Kirchhoff index. We derive closed-form expressions for its variation in various scenarios, including the addition of both edges and nodes. For the latter case, we investigate the evolution where single nodes with one or two edges connecting to existing nodes are added recursively to a network. In both cases, we derive the relations between the properties of the nodes to which the new node connects along with the global evolution of network robustness. In particular, we show how different scalings of the Kirchhoff index can be obtained as a function of the number of nodes. We illustrate and confirm this theory via numerical simulations of randomly growing networks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Phase Identification in Real Distribution Networks with High PV Penetration Using Advanced Metering Infrastructure Data: Preprint

Many distribution network monitoring and control applications - including state estimation, volt/VAR optimization, and network reconfiguration - rely on accurate network models; however, the network models maintained by utilities can become outdated because of restoration activities, network reconfiguration, and missing data. With the widespread deployment of advanced metering infrastructure (AMI), abundant measurement data from low-voltage secondary networks are available. The AMI measurement data can be used for phase identification to improve the network models. Although the existing phase identification techniques work well in passive distribution feeders that do not have photovoltaic (PV) generation, they can fail to accurately identify the phases in the presence of PV. This paper proposes a robust phase identification algorithm based on supervised machine learning that accurately identifies the AMI meter phase connectivity in the presence of significant PV generation. The proposed algorithm does not require network topology information or feeder head measurement data. The algorithm is validated using the AMI measurement data collected in the field and the field-validated phase connectivity database on two real distribution feeders from San Diego Gas & Electric Company that have significant PV generation.

advanced metering infrastructure↗

DOE OSTI2022

Phase Identification in Real Distribution Networks with High PV Penetration Using Advanced Metering Infrastructure Data

Many distribution network monitoring and control applications - including state estimation, Volt/VAr optimization, and network reconfiguration - rely on accurate network models; however, the network models maintained by utilities can become outdated because of restoration activities, network reconfiguration, and missing data. With the widespread deployment of advanced metering infrastructure (AMI), abundant measurement data from low-voltage secondary networks are available. The AMI measurement data can be used for phase identification to improve the network models. Although the existing phase identification techniques work well in passive distribution feeders that do not have photovoltaic (PV) generation, they can fail to accurately identify the phases in the presence of PV. This paper proposes a robust phase identification algorithm based on supervised machine learning that accurately identifies the AMI meter phase connectivity in the presence of significant PV generation. The proposed algorithm does not require network topology information or feeder-head measurement data. The algorithm is validated using the AMI measurement data collected in the field and the field-validated phase connectivity database on two real distribution feeders from San Diego Gas & Electric Company that have significant PV generation.

advanced metering infrastructure (AMI)↗

DOE OSTI2019

Evaluating Quality of Service Traffic Classes on the Megafly Network

An emerging trend in High Performance Computing (HPC) systems that use hierarchical topologies (such as dragonfly) is that the applications are increasingly exhibiting high run-to-run performance variability. This poses a significant challenge for application developers, job schedulers, and system maintainers. One approach to address the performance variability is to use newly proposed network topologies such as megafly (or dragonfly+) that offer increased path diversity compared to a traditional fully connected dragonfly. Yet another approach is to use quality of service (QoS) traffic classes that ensure bandwidth guarantees. In this work, we select HPC application workloads that have exhibited performance variability on current 2-D dragonfly systems. We evaluate the baseline performance expectations of these workloads on megafly and 1-D dragonfly network models with comparably similar network configurations. Our results show that the megafly network, despite using fewer virtual channels (VCs) for deadlock avoidance than a dragonfly, performs as well as a fully connected 1-D dragonfly network. We then exploit the fact that megafly networks require fewer VCs to incorporate QoS traffic classes. We use bandwidth capping and traffic differentiation techniques to introduce multiple traffic classes in megafly networks. In some cases, our results show that QoS can completely mitigate application performance variability while causing minimal slowdown to the background network traffic.

Mubarak, Misbah↗

DOE OSTI2020

Ensembles of Networks Produced from Neural Architecture Search

Neural architecture search (NAS) is a popular topic at the intersection of deep learning and high performance computing. NAS focuses on optimizing the architecture of neural networks along with their hyperparameters in order to produce networks with superior performance. Much of the focus has been on how to produce a single best network to solve a machine learning problem, but as NAS methods produce many networks that work very well, this affords the opportunity to ensemble these networks to produce an improved result. Additionally, the diversity of network structures produced by NAS drives a natural bias towards diversity of predictions produced by the individual networks. This results in an improved ensemble over simply creating an ensemble that contains duplicates of the best network architecture retrained to have unique weights.

Herron, Emily↗

DOE OSTI2021

A TTL-based Approach for Content Placement in Edge Networks

Edge networks are promising to provide better services to users by provisioning computing and storage resources at the edge of networks. However, due to the uncertainty and diversity of user interests, content popularity, distributed network structure, cache sizes, it is challenging to decide where to place the content, and how long it should be cached. In this paper, we study the utility optimization of content placement at edge networks through timer-based (TTL) policies. We propose provably optimal distributed algorithms that operate at each network cache to maximize the overall network utility. Our TTL-based optimization model provides theoretical answers to how long each content must be cached, and where it should be placed in the edge network. Extensive evaluations show that our algorithm significantly outperforms path replication with conventional caching algorithms over some network topologies.

Panigrahy, Nitish K.↗

DOE OSTI2019

CSK hopping pattern model for visible light communication networks

This paper proposes a new channel access method for visible light communications. The transmitter uses the CSK hopping pattern mode to load data to the R, G, and B light-emitting diodes of LEDs and establishes the network access point (AP) of the LEDs for the illumination coverage area. The coordinator controls the work of each AP to ensure that it simultaneously uses different color patterns to distinguish its respective networks. When the receiver (mobile terminal) detects a particular color pattern in the illumination coverage area, it establishes a communication access network process with the AP that is transmitting the particular color pattern. The advantage of this method is that interference between adjacent APs can be avoided. In addition, due to the simplification of the access network, the proposed CSK hopping model can shorten delays in the terminal’s access network. Through modeling and simulation, it is found that this method can effectively support network power and reduce network delay. Moreover, the fairness and stability of terminals that access the network are improved to a certain extent.

42 ENGINEERING↗

DOE OSTI2018

Effectiveness of supercritical-CO 2 and N 2 huff-and-puff methods of enhanced oil recovery in shale fracture networks using microfluidic experiments

Current oil recovery methods in hydraulically fractured shale reservoirs have a low recovery efficiency of about 10%. The objective of this work is to investigate the effectiveness of nitrogen and supercritical carbon dioxide in the huff-and-puff method for enhanced oil recovery as a means to re-energize reservoirs and improve recovery rates. Here, we conduct direct visualization experiments with a microfluidic system to reveal the mechanisms and to quantify the recovery rates of oil from fracture networks. We compared the effectiveness of water, nitrogen and supercritical carbon dioxide at reservoir conditions in a process mimicking the huff-and-puff method in both dead-end and connected fracture systems. The microfluidic chips were made of glass and placed in a confining pressure system pressurized to 10 MPa, 50 °C. The system was allowed to equilibrate, and then depressurized to simulate huff-and-puff oil recovery. Fluorescence microscope images were continuously taken to visualize and calculate residual oil saturation as a function of pressure drawdown. As the system was depressurized from 10 MPa, gas exsolution from the oil liquid phase, including bubble nucleation, growth, and coalescence, appeared to be the main driver for mobilizing oil from the fracture networks. Injection of supercritical CO 2 resulted in the highest recovery rate with an average end-point recovery of about 90% in the connected fracture network and 60% in the dead-end fracture network. N 2 has lower solubility in oil and hence showed a lower recovery rate of 40% in the connected fracture network and 25% in the dead-end fracture network. Injection of water had no effect on oil mobilization since water is insoluble, immiscible and incompressible. The main mechanism of enhanced recovery was gas exsolution from the liquid phase as pressure was decreased below the bubble point pressure. Because the gas was distributed throughout the oil phase, bubble nucleation, growth, coalescence, and elongation occurred throughout the fracture network. Expansion of the gas forced oil out of the network through piston displacement in continuous oil areas and film flow in the dispersed oil areas. Bubbles began as spheres and grew until they touched the fracture walls where they elongated along the fracture length. The bubble growth rate depended on local mass transfer from liquid to gas phase and gas volume expansion due to pressure drop. The efficiency of the huff-and-puff process is dependent on the solubility and miscibility of the injection fluid with oil. High gas solubility allows for more bubble nucleation, growth and expansion during the depressurization cycle.

58 GEOSCIENCES↗

DOE OSTI2022

A workflow for automatic generation and efficient refinement of individual pressure-dependent networks

Manual chemical kinetic model construction often requires modelists to at least implicitly guess all possible decay pathways and their relative fluxes for all important species. We present a workflow and associated tool for automatic generation and re finement of pressure-dependent networks that should enable modelists to efficiently and comprehensively identify decay pathways and estimate respective parameters for chemical species. This tool combines the capabilities of the Reaction Mechanism Generator (RMG) software to generate possible reaction paths, determine thermochemistry, approximate rate coefficients and estimate frequencies with the capabilities of the Arkane software to use quantum chemical parameters to compute thermochemistry and pressure dependent rates. A flux-based algorithm is used to decide which isomers to add to the network. Isomers added to the network are reacted to form other channels. When enough of the flux is accounted for by the isomers and bimolecular product channels, the generation process terminates to yield a comprehensive network. Network sensitivity analysis is applied to the network to identify the most important wells and barriers that can be refined using quantum chemistry calculations. Iterative refinement can then be used to achieve accuracy. The comprehensive network can be easily reduced using energy and flux-based algorithms to the most important channels and isomers in the network.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

A kriging and entropy-based approach to raingauge network design

Highlights: • A kriging and entropy theory-based approach is developed for gauge network design. • The method considers both minimum estimating error andoptimum rainfall information. • The best combination is verified to be effectiveto achieve final goals. Hydrological data, such as precipitation, is fundamental for planning, designing, developing, and managing water resource projects as well as for hydrologic research. An optimal raingauge network leads to more accurate estimates of mean or point precipitation at any site over the watershed. Some studies in the past have suggested increasing gauge network density for reducing the estimation error. However, more stations mean more cost of installation and monitoring. This study proposes an approach on the basis of kriging and entropy theory to determine an optimal network design in the city of Shanghai, China. Unlike the past studies using kriging interpolation and entropy theory for network design, the approach developed in the current study not only used the kriging method as an interpolator to determine rainfall data at ungauged locations but also incorporated the minimum kriging standard error (KSE) and maximum net information (NI) content. The approach would thus lead to an optimal network and would enable the reduction of kriging standard error of precipitation estimates throughout the watershed and achieve an optimum rainfall information. This study also proposed an NI-KSE-based criterion which is dependent on a single-objective optimization. To evaluate the final optimal gauge network, areal average rainfall was estimated and its accuracy was compared with that obtained with the existing rain gauge network.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

A data-driven CO 2 leakage detection using seismic data and spatial–temporal densely connected convolutional neural networks

In carbon capture and sequestration (also known as carbon capture and storage, or CCS), developing effective monitoring methods is needed to detect and respond to CO 2 leakage. CO 2 leakage detection methods rely on geophysical observations and monitoring sensor network. However, traditional methods usually require the development of site-specific physical models and expert interpretation, and the effectiveness of these methods can be limited to different application locations, operational scenarios, and conditions. Here, we developed a novel data-driven leakage detection method based on densely connected convolutional neural networks. Our method is an end-to-end detection approach, that differs from conventional leakage monitoring methods by directly learning a mapping relationship between seismic data and the CO 2 leakage mass. To account for the spatial and temporal characteristics of seismic data, our novel networks architecture combines 1D and 2D convolutional neural networks. To overcome the computational expense of solving optimization problems, we apply a densely-connecting strategy in our network architecture that reduces the number of network parameters. Based on the features generated by our convolutional neural networks, we further incorporate a long short-term memory network to utilize time-sequential information, which further improves the detection accuracy. Lastly, we employ our detection method to synthetic seismic datasets generated based on flow simulations of a hypothetical CO 2 storage scenario with injection into a partially compartmentalized sandstone storage reservoir. To evaluate method performance, we conducted multiple experiments including a random leakage test, a sequential test, and a robustness test. Numerical results show that our CO 2 leakage detection method successfully detects the leakage and accurately predicts the leakage mass, suggesting that it has the potential for application in monitoring of real CO 2 storage sites.

58 GEOSCIENCES↗

DOE OSTI2018

Metabolic brain networks in aging and preclinical Alzheimer's disease

Metabolic brain networks can provide insight into the network processes underlying progression from healthy aging to Alzheimer's disease. We explore the effect of two Alzheimer's disease risk factors, amyloid-β and ApoE ε4 genotype, on metabolic brain networks in cognitively normal older adults (N = 64, ages 69–89) compared to young adults (N = 17, ages 20–30) and patients with Alzheimer's disease (N = 22, ages 69–89). Subjects underwent MRI and PET imaging of metabolism (FDG) and amyloid-β (PIB). Normal older adults were divided into four subgroups based on amyloid-β and ApoE genotype. Metabolic brain networks were constructed cross-sectionally by computing pairwise correlations of metabolism across subjects within each group for 80 regions of interest. We found widespread elevated metabolic correlations and desegregation of metabolic brain networks in normal aging compared to youth and Alzheimer's disease, suggesting that normal aging leads to widespread loss of independent metabolic function across the brain. Amyloid-β and the combination of ApoE ε4 led to less extensive elevated metabolic correlations compared to other normal older adults, as well as a metabolic brain network more similar to youth and Alzheimer's disease. This could reflect early progression towards Alzheimer's disease in these individuals. Altered metabolic brain networks of older adults and those at the highest risk for progression to Alzheimer's disease open up novel lines of inquiry into the metabolic and network processes that underlie normal aging and Alzheimer's disease.

Neurosciences & Neurology↗

DOE OSTI2025

Electronic Configurational Transformation of Network Modifiers in Aluminate Glass above Megabar Pressures

Electronic responses of glasses under extreme pressures differ from those of crystalline analogs. Their distinct electronic environments are found in network formers with well-defined, covalent-bonded coordination environments (e.g., [4] Si and [4] Al) and in network modifiers with more disordered, ionic-bonded configurations (e.g., [5,6,7] Ca). Deciphering the evolution of the bonding environment of network modifier cations upon compression provides atomic insights into the pressure-driven hardening and transport properties of glasses. Despite the importance, in contrast to extensive efforts to uncover how network formers behave under pressure, considerable structural disorder around network modifiers makes it challenging to probe their electronic bonding environments under compression. Our understanding of the evolution of network modifiers above megabars is currently absent. Here, we report a discovery of highly densified electronic configurations of network modifier Ca in aluminate glass under extreme compression via the first inelastic X-ray scattering at the Ca L-edge up to 140 GPa. As evidenced by the prominent pressure-driven increases in electronic dispersion and delocalization, densified calcium environments are characterized by a decreased average Ca–O distance, the formation of highly coordinated calcium, a broader distribution of topological variables, and a greater distortion of Ca polyhedra above megabars. The spectral features for the Ca environments reveal significant electronic and bonding modifications, including pressure-driven increases in the ligand field interaction, the covalence characteristic of the Ca–O bond, and the electron–hole Coulomb interaction. These densification paths identify the electronic adaptation of network modifiers above megabars, shedding light on the origins of enhanced electron transport and the electron-storing capacity of glasses under pressure.

amorphous materials↗

DOE OSTI2020

Stress effects on flow and transport in three-dimensional fracture networks

We investigate the effects of various external stress regimes on fracture apertures, fluid flow, and solute transport in three-dimensional fracture networks. We use well-established geomechanics equations coupled with discrete fracture network modeling to characterize changes in primary flow paths within a complex network as a function of stress magnitude and orientation. These changes manifest in the alterations of the fluid flow field and are measured in terms of Eulerian and Lagrangian flow observables including solute transport, which is a key problem in many hydrologic applications. Changes in primary flow paths affect the solute transport in the network by promoting anomalously early arrival or long tailing behavior. However, early time arrival is not ubiquitous in anisotropically stressed networks and in most cases there is a delayed arrival of solute, which is attributed to (i) the presence of low-velocity zones normal to the flow direction, (ii) the angle between flow direction and major compressive principal stress directions, and (iii) changes in the primary flow paths (i.e., increases in tortuosity and active network structure). Overall, flows become more channelized in anisotropically stressed fracture networks than in unstressed and isotropically stressed networks.

58 GEOSCIENCES↗

DOE OSTI2022

How Does Flow Alteration Propagate Across a Large, Highly Regulated Basin? Dam Attributes, Network Context, and Implications for Biodiversity

Abstract Large dams are a leading cause of river ecosystem degradation. Although dams have cumulative effects as water flows downstream in a river network, most flow alteration research has focused on local impacts of single dams. Here we examined the highly regulated Colorado River Basin (CRB) to understand how flow alteration propagates in river networks, as influenced by the location and characteristics of dams as well as the structure of the river network—including the presence of tributaries. We used a spatial Markov network model informed by 117 upstream‐downstream pairs of monthly flow series (2003–2017) to estimate flow alteration from 84 intermediate‐to‐large dams representing >83% of the total storage in the CRB. Using Least Absolute Shrinkage and Selection Operator regression, we then investigated how flow alteration was influenced by local dam properties (e.g., purpose, storage capacity) and network‐level attributes (e.g., position, upstream cumulative storage). Flow alteration was highly variable across the network, but tended to accumulate downstream and remained high in the main stem. Dam impacts were explained by network‐level attributes (63%) more than by local dam properties (37%), underscoring the need to consider network context when assessing dam impacts. High‐impact dams were often located in sub‐watersheds with high levels of native fish biodiversity, fish imperilment, or species requiring seasonal flows that are no longer present. These three biodiversity dimensions, as well as the amount of dam‐free downstream habitat, indicate potential to restore river ecosystems via controlled flow releases. Our methods are transferrable and could guide screening for dam reoperation in other highly regulated basins.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Range and strength of mechanical interactions of force dipoles in elastic fiber networks

Mechanical forces generated by myosin II molecular motors drive diverse cellular processes, most notably shape change, division and locomotion. These forces may be transmitted over long range through the cytoskeletal medium – a disordered, viscoelastic network of biopolymers. The resulting cell size scale force chains can in principle mediate mechanical interactions between distant actomyosin units, leading to self-organized structural order in the cell cytoskeleton. Inspired by such force transmission through elastic structures in the cytoskeleton, we consider a percolated fiber lattice network, where fibers are represented as linear elastic elements that can both bend and stretch, and the contractile activity of myosin motors is represented by force dipoles. Then, by using a variety of metrics, we show how two such contractile force dipoles interact with each other through their mutual mechanical deformations of the elastic fiber network. As a prelude to two-dipole interactions, we quantify how forces propagate through the network from a single anisotropic force dipole by analyzing clusters of nodes connected by highly strained bonds, as well as through the decay rate of strain energy with distance from a force dipole. We show that predominant fiber bending screens out force propagation, resulting in reduced and strongly network configuration-dependent dipole interactions. On the other hand, stretching-dominated networks support longer-ranged inter-dipole interactions that recapitulate the predictions of linear elasticity theory. By characterizing the differences between tensile and compressive force propagation in the fiber network, we show how inter-dipole interaction depends on the dipoles’ mutual separation and orientation. The resulting elastic interaction energy may mediate a force between multiple distant dipoles, leading to their self-organization into ordered configurations. In conclusion, this provides a potential pathway for active mechanical force-driven structural order in elastic biopolymer networks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Effect of penetrant–polymer interactions and shape on the motion of molecular penetrants in dense polymer networks

The diffusion of dilute molecular penetrants within polymers plays a crucial role in the advancement of material engineering for applications such as coatings and membrane separations. The potential of highly cross-linked polymer networks in these applications stems from their capacity to adjust the size and shape selectivity through subtle changes in network structures. In this paper, we use molecular dynamics simulation to understand the role of penetrant shape (aspect ratios) and its interaction with polymer networks on its diffusivity. We characterize both local penetrant hopping and the long-time diffusive motion for penetrants and consider different aspect ratios and penetrant–network interaction strengths at a variety of cross-link densities and temperatures. The shape affects the coupling of penetrant motion to the cross-link density- and temperature-dependent structural relaxation of networks and also affects the way a penetrant experiences the confinement from the network meshes. The attractive interaction between the penetrant and network primarily affects the former since only the system of dilute limit is of present interest. These results offer fundamental insights into the intricate interplay between penetrant characteristics and polymer network properties and also suggest future directions for manipulating polymer design to enhance the separation efficiency.

Chemistry↗