When high-energy-density materials are subjected to thermal or mechanical insults at extreme conditions (shock loading), a coupled response between the thermo-mechanical and chemical behaviors is systematically induced. Herein we develop a reaction model for the fast chemistry of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) at the mesoscopic scale, where the chemical behavior is determined by underlying microscopic reactive simulations. The slow carbon cluster formation is not discussed in the present work. All-atom reactive molecular dynamics (MD) simulations are performed with the ReaxFF potential, and a reduced-order chemical kinetics model for TATB is fitted to isothermal and adiabatic simulations of single crystal chemical decomposition. Unsupervised machine learning techniques based on non-negative matrix factorization are applied to MD trajectories to model the decomposition kinetics of TATB in terms of a four-component model. The associated heats of reaction are fit to the temperature evolution from adiabatic decomposition trajectories. Using a chemical species analysis, we show that non-negative matrix factorization captures the main chemical decomposition steps of TATB and provides an accurate estimation of their evolution with temperature. The final analytical formulation, coupled to a diffusion term, is incorporated into a continuum formalism, and simulation results are compared one-to-one against MD simulations of 1D reaction propagation along different crystallographic directions and with different initial temperatures. A good agreement is found for both the temporal and spatial evolution of the temperature field.
We present a graph neural network approach that fully automates the prediction of defect formation enthalpies for any crystallographic site from the ideal crystal structure, without the need to create defected atomic structure models as input. Here we used density functional theory reference data for vacancy defects in oxides, to train a defect graph neural network (dGNN) model that replaces the density functional theory supercell relaxations otherwise required for each symmetrically unique crystal site. Interfaced with thermodynamic calculations of reduction entropies and associated free energies, the dGNN model is applied to the screening of oxides in the Materials Project database, connecting the zero-kelvin defect enthalpies to high-temperature process conditions relevant for solar thermochemical hydrogen production and other energy applications. The dGNN approach is applicable to arbitrary structures with an accuracy limited principally by the amount and diversity of the training data, and it is generalizable to other defect types and advanced graph convolution architectures. It will help to tackle future materials discovery problems in clean energy and beyond.
Thermal-Hydrologic (TH) modeling of DECOVALEX 2023, Task C has continued in FY23. This report summarizes progress in TH modeling of Step 1c, with calibration modeling and the addition of shotcrete. The work involves 3-D modeling of the full-scale emplacement experiment at the Mont Terri Underground Rock Laboratory (Nagra, 2019). While Step 1 is focused on modeling the heating phase of the FE experiment with changes in pore pressure in the Opalinus clay resulting from heating, Step 1c is focused on calibration of models using available data.
An x-ray imaging scheme using spherically bent crystals was implemented on the Z-machine to image x rays emitted by the hot, dense plasma generated by a Magnetized Liner Inertial Fusion (MagLIF) target. This diagnostic relies on a spherically bent crystal to capture x-ray emission over a narrow spectral range (<15 eV), which is established by a limiting aperture placed on the Rowland circle. The spherical crystal optic provides the necessary high-throughput and large field-of-view required to produce a bright image over the entire, one-cm length of the emitting column of a plasma. The average spatial resolution was measured and determined to be 18 µm for the highest resolution configuration. With this resolution, the radial size of the stagnation column can be accurately determined and radial structures, such as bifurcations in the column, are clearly resolved. The success of the spherical-crystal imager has motivated the implementation of a new, two-crystal configuration for identifying sources of spectral line emission using a differential imaging technique.
The Xyce XDM Netlist Translator is a software solution developed by Sandia National Laboratories for translating SPICE netlists into a format readable by Xyce, Sandia’s internally developed SPICE-compatible simulation tool.
Deceglie, Michael G.; Anderson, Kevin; Fregosi, Daniel; Hobbs, William B.; Mikofski, Mark A.; Theristis, Marios; Meyers, Bennet E.
Photovoltaic systems may underperform expectations for several reasons, including inaccurate initial estimates, suboptimal operations and maintenance, or component degradation. Accurate assessment of these loss factors aids in addressing root causes of underperformance and in realizing accurate expectations and models. The performance loss rate (PLR) is a commonly cited high-level metric for the change in system output over time, but there is no precise, standard definition. Herein, an annualized definition of PLR that is inclusive of all loss factors and that can capture nonlinear changes to performance over time is proposed. The importance of distinguishing between recoverable and nonrecoverable losses which underly PLR is highlighted.
Threaded fastener behavior can be an important aspect of complex component and system behavior, but there is no one-size-fits-all finite element analysis technique. Proper modeling of threaded fastener joints requires careful consideration of many details, from test setup and data acquisition to constitutive modeling and uncertainty quantification approaches. This report details analysis of a “mini-radax” bolted-joint exemplar where a Discrete-Direct uncertainty quantification approach is employed to evaluate margin of the component. The mini-radax geometry is tested to failure on a drop table, and single-coupon tests of individual fasteners serve as foundational data for the analysis. Analysis predictions complement the test data well and provide additional context for engineering decision-making.
Liquefied petroleum gas (LPG) is used in heating, cooking, and as a vehicle fuel (called autogas). A safety risk assessment may be needed to assess potential hazard scenarios and inform the regulations, codes, and standards that apply to LPG facilities, such as autogas refueling facilities. The frequency of unintended releases in an LPG system is an important aspect of a system quantitative risk assessment. This report documents estimation of leakage frequencies for individual components of LPG systems. These frequencies are described using uncertainty distributions obtained with Bayesian statistical methods, generic data, and LPG data which were publicly available. There was a lack of LPG data in the literature, so frequencies for most components were developed with generic data and should be used cautiously; without additional information about component leak frequencies in LPG systems, it is not known whether these generic frequencies may be conservative or non-conservative.
When designing measures to control infectious disease spread, it is crucial to understand the structure of the population for which interventions are being implemented. Recent work has highlighted the need for models that incorporate demographic heterogeneity not just in age structure but also by socioeconomic status (SES). Appropriately capturing additional sources of population heterogeneity requires considerable data and model development. To understand the potential disagreement between SES-explicit or SES-agnostic disease models, we adapted Sandia’s Adaptive Recovery Model (ARM) model to consider differences in contact structure and mortality by Social Vulnerability Index (SVI) on a theoretical network. We also incorporated an Average network that did not consider SVI. By exploring disparities in vaccine and PPE uptake by SES and comparing to Average networks, as well as analyzing the influence of global vs. local contact, we found that the two model constructions often predicted different outcomes. Whether these differences are truly reflective of incorporating SES, and which model most closely represents reality, merits further investigation.
This paper describes a summer internship project undertaken at Sandia National Labs (SNL), both current status and future work. The project was to explore various machine learning approaches for use on turbulent flow data. Specifically, unsupervised classification of turbulent flow data was explored. First, the usage of models in this field is discussed, and several issues in the common usage of the models are identified. Solutions to these issues are then proposed, in the form of a Bayesian filtering approach which probabilistically incorporates multiple sources of data to improve confidence in a result. Several types of sensors are suggested for this method, the incorporation of which range from semi-supervised learning approaches to fully unsupervised. These approaches are then tested on several turbulent flow cases.
The goal of this report is to provide insight to the development of vt-tv, a C++ HPC visualization tool designed for insightful analysis of load-balancing metrics in the DARMA toolkit. In particular, it delves into its modular data model and diverse usage scenarios, emphasizing adaptability and efficiency.
An aircraft commander needs to be aware of weather phenomena that might be hazardous to his aircraft and mission. An important tool for this is airborne weather (WX) detection radar. The airborne WX radar needs to map weather for the aircraft commander that might be relevant to the safety of the aircraft, which involves both detecting a weather phenomenon, and to some extent seeing through it to detect weather phenomena behind it. Many factors influence the performance of an airborne WX radar
Nuclear power plants (NPPs) are considering flexible plant operations to take advantage of excess thermal and electrical energy. One option for NPPs is to pursue hydrogen production through high temperature electrolysis as an alternate revenue stream to remain economically viable. The intent of this study is to investigate the risk of a hydrogen production facility in close proximity to an NPP. A 100 MW, 500 MW, and 1,000 MW facility are evaluated herein. Previous analyses have evaluated preliminary designs of a hydrogen production facility in a conservative manner to determine if it is feasible to co-locate the facility within 1 km of an NPP. This analysis specifically evaluates the risk components of different hydrogen production facility designs, including the likelihood of a leak within the system and the associated consequence to critical NPP targets. This analysis shows that although the likelihood of a leak in an HTEF is not negligible, the consequence to critical NPP targets is not expected to lead to a failure given adequate distance from the plant.