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At least 1,099 records · Page 61

Discrete Graph Structure Learning for Forecasting Multiple Time Series

Time series forecasting is an extensively studied subject in statistics, economics, and computer science. Exploration of the correlation and causation among the variables in a multivariate time series shows promise in enhancing the performance of a time series model. When using deep neural networks as forecasting models, we hypothesize that exploiting the pairwise information among multiple (multivariate) time series also improves their forecast. If an explicit graph structure is known, graph neural networks (GNNs) have been demonstrated as powerful tools to exploit the structure. In this work, we propose learning the structure simultaneously with the GNN if the graph is unknown. We cast the problem as learning a probabilistic graph model through optimizing the mean performance over the graph distribution. The distribution is parameterized by a neural network so that discrete graphs can be sampled differentiably through reparameterization. Empirical evaluations show that our method is simpler, more efficient, and better performing than a recently proposed bilevel learning approach for graph structure learning, as well as a broad array of forecasting models, either deep or non-deep learning based, and graph or non-graph based.

Shang, Chao↗

A Discrete Event Simulation Approach to Nuclear Arms Enterprise Modeling and Analysis

We overview a discrete event simulation of an arms control enterprise developed to familiarize individuals with the challenges of verification and monitoring at the enterprise level. We will review the design of the simulation applied to a notional country’s nuclear arms enterprise. This simulation models how these nuclear weapons move over their lifetime from deployment, storage, maintenance, and dismantlement. With this output information, we then characterize the “ground truth” of the enterprise. Next, based on these data, we built a sophisticated analysis engine designed to provide treaty monitoring and verification information to support partner country inspectors and their evaluation. This tool was designed to be used as a game, enabling teams to compete on developing the best inspection plan to determine if the host country is complying with the conceptual treaty developed for this effort.

Pulliam, Rachel M.↗

Primitive Quantum Gates for an $SU(3)$ Discrete Subgroup: $Σ(72\times3)$

We construct a primitive gate set for the digital quantum simulation of a discrete subgroup of $SU(3)$: the 216-element $Σ(72\times3)$. The necessary primitives are the inversion gate, the group multiplication gate, the trace gate, and the group Fourier transform, for which we provide qubit decompositions. The resulting fault-tolerant T gate costs for a fiducial calculation of shear viscosity would require about $10^{12}$ T gates which compares favorably to other modern estimates.

Perez, Sebastian Osorio [Fermilab; Maryland U.]↗

Effect of the numerical discretization scheme in Shock-Driven turbulent mixing simulations

In this work, we evaluate the effects of distinct numerical strategies in simulations of shock-driven turbulent mixing. An air-SF 6 -air gas curtain subjected to Mach 1.2 shock-waves is computed with Implicit Large-Eddy Simulation based on three numerical schemes: directional-split with Harten-Lax-van Leer (HLL) solver; directional-unsplit using HLL-Contact (HLLC) solver; and directional-unsplit with HLLC solver and a Low Mach number Correction (LMC). The results illustrate the importance of the numerical strategy to the accuracy of the predictions. Whereas both split and unsplit schemes result in a similar spatial development of the initial shock-driven instability, only the unsplit schemes can predict the turbulent mixing transition after reshock observed by the laboratory experiments. Such feature increases the mixing rate of the two fluids, this being particularly pronounced when the LMC is active due to i) the reduced flow Mach number, and ii) the larger effective Reynolds number. Since the selected mixing problem is driven by the deposition of vorticity at the fluids’ interface, the resultant flow physics is analyzed by investigating the contribution of distinct inviscid mechanisms to the production of vorticity: baroclinicity, stretching, and dilatation. As expected, it is observed that the production of vorticity is initially dominated by the baroclinicity mechanism. Yet, the relevance of the remainder mechanisms is enhanced after the reshock and may even surpass the baroclinicity term.

42 ENGINEERING↗

Modeling gas breakthrough and flow phenomena through engineered barrier systems using a discrete fracture approach

Compacted clays are being considered to build engineered barrier systems (EBS) intended for the safe isolation of high-level nuclear waste (HLW) and spent nuclear fuel (SNF). The corrosion of the metallic canister containing the HLW/SNF will lead to the generation and buildup of the gas pressure in the more internal part of the clay buffer. This phenomenon would eventually trigger the formation and propagation of fractures in the clay barrier, jeopardizing its safety functions. Here, in this work, we propose to use the fragmentation technique (MFT) to model evolving fractures in clays triggered by gas pressurization. The MFT has been successfully used to model the formation of fractures in concrete, drying cracks in soil, hydraulic and thermo-fractures in rocks. In this work, we extend the MFT to deal with multiphase fluid flow in deformable porous media, and we upgraded a fully coupled computer finite element code using the extended technique. The proposed approach is first verified against analytical solutions and is then applied to model gas breakthrough experiments in clays. A very satisfactory performance of the method is observed in all the analyses, showing the potential of the MFT to tackle multiphase flow problems in deformable porous media with evolving discontinuities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Economic and environmental impacts of a non-traditional combined heat and power system for a discrete manufacturing facility

Combined heat and power (CHP) is an electricity generation strategy that benefits all sides with a vested interest in the nations’ energy future. The technology allows for the efficient production of electricity and heat, which in turn reduces the carbon footprint and energy costs of a facility with significant heat and electricity loads. This paper investigates, through a detailed dynamic simulation, how a highly non-traditional CHP facility can leverage those forces to economically and environmentally benefit. Four system configurations of a composites manufacturing facility, one existing and three proposed systems, including two CHP configurations and one combined cooling, heating, and power (CCHP) configuration are evaluated from both economic and environmental views. The three proposed configurations are based on a 600 kW microturbine as the primary mover. The dynamic model showed great potential to capture the dynamics of the system configurations including the dynamics of temperature, oven exhaust fraction, electrical efficiency, and overall efficiency of the system configurations. All 3 CHP systems have a payback period between 8.03 and 8.33 years. The proposed system configurations reduce up to 22.7% of the CO 2 emission compared to the existing facility, supplying the demands in a cleaner manner.

42 ENGINEERING↗

Utah FORGE: Discrete Fracture Network (DFN) Data

The FORGE team is making these fracture models available to researchers wanting a set of natural fractures in the FORGE reservoir for use in their own modeling work. They have been used to predict stimulation distances during hydraulic stimulation at the open toe section of well 16A(78)-32. These fracture sets are fully stochastic and do not contain the deterministic set that matches the pilot well 58-32 FMI data. Well 58-32 has been completed and 16A(78)-32 is to be drilled as part of Phase 3. The original .fab files are not included due to redundancy. The *.fabgz data for the 800m and 1200m depth areas are in the native FracMan format and have been compressed using Gzip. Filtered data for the 800m depth area includes .csv spreadsheets, native FracMan (.fab), and GOCAD (.ts) files that are in a compressed zip format. The file titled "SGW 2020 Finnila and Podgorney DFN fracture files on GDR.pdf" is a description of the data and should be reviewed prior to data use.

15 GEOTHERMAL ENERGY↗

Optimization of the artificial viscosity in Lagrangian staggered discretization codes. Modeling 1D stand-alone shock - case study

We have developed new measures of errors for numerical shock. The new approach is based on analysis of the structure function, and separation of the errors related to oscillations and shock width, which also include error in the position of the ”center” of the numerical shock. We have demonstrated that those measures correctly characterize the numerical solution. We introduced an objective function in, which both types of errors are weighted, and presented optimal values of the coefficients of the linear and quadratic viscosity for different weights and different Mach numbers.

97 MATHEMATICS AND COMPUTING↗

Sequential Infiltration Synthesis of Cadmium Sulfide Discrete Atom Clusters

Abstract Exposure of soft material templates to alternating volatile chemical precursors can produce inorganic deposition within the permeable template (e.g. a polymer thin film) in a process akin to atomic layer deposition (ALD). While such sequential infiltration synthesis (SIS) processes have now been demonstrated for many metal oxides, we report an SIS process for a transition metal sulfide – CdS. Gas phase dimethyl cadmium and hydrogen sulfide precursors infiltrated into poly(4‐vinylpyridine) thin films result in the 3D‐nucleation of clusters consistent with a cubane‐type Cd 4 S 4 core that are variably terminated with methyl, thiol and hydroxy capping ligands. First principles models and simulation of few‐atom Cd‐based clusters are consistent with electronic and vibrational spectroscopy and grazing‐incidence total X‐ray scattering measurements of 3D‐cluster‐arrays synthesized at 80 °C. The direct synthesis of few‐atom transition metal sulfide clusters within polymer thin films will provide a versatile new route to precision architectures for light‐absorbing materials including solar energy harvesting and conversion applications.

Jayaweera, Nuwanthaka P. [Material Science Divisio↗

Sequential Infiltration Synthesis of Cadmium Sulfide Discrete Atom Clusters

Exposure of soft material templates to alternating volatile chemical precursors can produce inorganic deposition within the permeable template (e.g. a polymer thin film) in a process akin to atomic layer deposition (ALD). While such sequential infiltration synthesis (SIS) processes have now been demonstrated for many metal oxides, we report an SIS process for a transition metal sulfide – CdS. Gas phase dimethyl cadmium and hydrogen sulfide precursors infiltrated into poly(4-vinylpyridine) thin films result in the 3D-nucleation of clusters consistent with a cubane-type Cd 4 S 4 core that are variably terminated with methyl, thiol and hydroxy capping ligands. First principles models and simulation of few-atom Cd-based clusters are consistent with electronic and vibrational spectroscopy and grazing-incidence total X-ray scattering measurements of 3D-cluster-arrays synthesized at 80 °C. The direct synthesis of few-atom transition metal sulfide clusters within polymer thin films will provide a versatile new route to precision architectures for light-absorbing materials including solar energy harvesting and conversion applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗