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DOE OSTI2023

LOCOMOTIVES - Comprehensive Impact and Cost Assessment Framework of Carbon Lowering Approaches for the US Rail Freight System

The goal of this project is to develop a tool to aid railroads and other stakeholders assess and approach the decarbonization of freight rail operations by identifying new, viable low-carbon energy storage and conversion systems for future locomotive systems and how they should be deployed on the existing US freight rail network. In the first quarter, the project focused on collecting data, establishing a simulation workflow, and engaging industry through the creation of the Industry Advisory Board (IAB). In the second quarter, the project focused on selecting fuel pathways and powertrain technologies, setting performance targets, conducting a techno-economic analyses, and developing the simulation framework that would serve as the backbone of the future toolhead. The third quarter involved developing an industry-oriented interactive dashboard powered by a five-step sequential framework, as well as holding industry advisory board meetings as per the initial technology-to-market plan. In the remaining project quarters, the NUFRIEND dashboard were fine-tuned with the help of IAB member feedback and in-depth scenario analyses were conducted to support the techno-economic analysis of energy sources. Additionally, dashboard documentation, project insights, and open-source code on GitHub were prepared and released. Throughout the project, the team completed testing and analysis of all model components, integrated all initial test scenarios, and conducted stakeholder engagement. Lower-carbon drop-in fuels can be deployed as admixtures and are considered uniform across the network at a desired penetration rate, while hydrogen and battery-electric technology deployment poses a more complex problem as they require significant investments to be made in the siting of refueling/charging facilities and the replacement of locomotive fleets. Thus, strategies for locating and sizing refueling/charging facilities on a railroad’s network to meet their energy demands were developed to inform deployment decisions. To address this challenge, the Northwestern University Freight Rail Infrastructure & Energy Network Decarbonization (NUFRIEND) framework presents a five-step sequential framework to select O-D paths, locate facilities, reroute flows, size facilities, and evaluate the deployment for alternative energy sources that require locomotive powertrains to be converted and new refueling infrastructure to be deployed. The NUFRIEND Framework is an industry-oriented tool for simulating the deployment of new energy technologies across the US freight rail network. The framework provides a comprehensive network-level optimization and scenario simulation tool for decarbonizing the freight rail sector, addressing the uncertainties surrounding technological developments by supporting sensitivity analyses for different operational and technological parameters through a transparent and flexible input module. It offers practical alternatives to diesel locomotives and can be applied for any railroad considering the specific network structure and freight demand, outputting evaluation metrics for the associated emissions and costs relative to diesel operations. A number of relevant simulation scenarios were run and analyzed for key insights on the value of different alternative technologies for freight rail decarbonization. The project developments and findings have been presented at numerous conferences and events.

08 HYDROGEN↗

DOE OSTI2025

Heterogeneous energetic material damage simulator (HEDS): A deep learning approach to simulate damage–sensitivity linkages

Damage in the microstructures of energetic materials (EMs), such as propellants and plastic bonded explosives (PBXs), can significantly alter their response to external loads. Both sensitization and desensitization can occur, causing concerns with safety and performance in the field; predictive models that connect damage and the sensitivity of EMs can enable design and provide confidence in their robustness and reliability. However, modeling of damage evolution is challenging for real microstructures of EMs; samples of damaged EMs are difficult to obtain, thereby hindering experiments and direct numerical simulations to determine the sensitivity of EMs at various stages of damage. Here, we develop an approach to generate synthetic, i.e., in silico produced, damaged microstructures for use in simulations to connect damage levels to sensitivity. The development of the present workflow to generate and impose varying levels of damage in microstructures, known as HEDS (Heterogeneous Energetic Material Damage Simulator), begins with a small set of images of damaged PBXs and combines a collection of deep neural network techniques to generate microstructures with varying levels of damage. By making the synthetic microstructures conform closely to those observed in available real, imaged microstructures, we develop an ensemble of damaged microstructures that can be used for in silico shock experiments. HEDS develops these microstructure ensembles as level set fields, which are directly employed in a sharp interface Eulerian hydrocode where shock simulations are performed to quantify the energy release rate from hotspot fields generated in the microstructure. These capabilities can be useful for the analysis and assessment of changes in the sensitivity of EMs and to design formulations that are less susceptible to damage-induced changes in sensitivity and performance.

Fang, Irene (ORCID:0009000844557122)↗

DOE OSTI2023

Elevating zero dimensional global scaling predictions to self-consistent theory-based simulations

In this work, we have developed an innovative workflow, Stability, Transport, Equilibrium, and Pedestal (STEP)-zero-dimensional (0D), within the OMFIT integrated modeling framework. Through systematic validation against the International Tokamak Physics Activity global H-mode confinement database, we demonstrated that STEP-0D, on average, predicts the energy confinement time with a mean relative error of less than 19%. Moreover, this workflow showed promising potential in predicting plasmas for proposed fusion reactors such as the affordable, robust, compact (ARC) reactor, the European demonstration power plant (EU-DEMO), and the China fusion engineering test reactor (CFETR) indicating moderate H-factors between 0.9 and 1.2. STEP-0D allows theory-based prediction of tokamak scenarios, beginning with 0D quantities. The workflow initiates with the PRO-create module, generating physically consistent plasma profiles and equilibrium using the same 0D quantities as the IPB98(y,2) confinement scaling. This sets the starting point for the STEP module, which further iterates between theory-based physics models of equilibrium, core transport, and pedestal to yield a self-consistent solution. Given these attributes, STEP-0D not only improves the accuracy of predicting plasma performance but also provides a path toward a novel fusion power plant design workflow. When integrated with engineering and costing models within an optimization, this new approach could eliminate the iterative reconciliation between plasma models of varying fidelity. This potential for a more efficient design process underpins STEP-0D's significant contribution to future fusion power plant development.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

TRACE Input Modernization

This work presents a Tom’s Obvious Minimal Language (TOML)-based representation of input for the US Nuclear Regulatory Commission’s TRAC/RELAP Advanced Computational Engine (TRACE) thermal hydraulics code. Implemented using the Workbench Analysis Sequence Processor (WASP), the approach maps traditional TRACE input structures to a hierarchical format composed of named parameters, typed values, and native data collections. The resulting representation preserves TRACE’s existing modeling capabilities while providing a modern, structured interface for model development and management. WASP further extends TOML through a file import directive that supports modular model composition and reusable input organization. In addition, WASP provides extended array data entry convenience with various data repeat and interpolation capabilities. Examples of the new TOML syntax are provided for major TRACE input categories, including hydraulic components, heat structures, control systems, and trip logic. The TOML representation establishes a foundation for improved validation, tooling, automation, and model maintainability while remaining compatible with existing TRACE workflows. To facilitate migration to the TOML-based input format, the TRACE executable now supports conversion of native TRACE input into an intermediate JSON representation. A Python utility subsequently transforms the JSON data into an equivalent TOML model. Lastly, the TRACE executable now supports execution using TOML-formatted input.

Lefebvre, Robert A. [Oak Ridge National Laboratory↗

NASA NTRSDate not supplied

Expanding Repository Data Available For Sharing and Knowledge Discovery

Some of the hardest space biology and space health challenges require data-intensive, bioinformatic, meta-analytical, and computer-assisted research approaches. These challenges include examining interdisciplinary space life science research across experiments and across interacting spaceflight hazards (radiation, altered gravity, confinement, hostile-closed environments, distance-duration from Earth). The approaches to confront these challenges involve mining multiple datasets simultaneously from various hierarchical organizations of biological complexity, all while concurrently evaluating how experimental design factors affect endpoints of standard assays. To enable this field, it is essential that principal investigators (PIs) submit data in a structure so it can be maximally re-used. The purpose of the NASA Ames Life Sciences Data Archive (ALSDA) is to collect, curate, and make publicly available all non-human space-relevant biological data. ALSDA must also ensure data are open-access, and maximally findable, accessible, interoperable, and reusable (FAIR). The scope of ALSDA data collected and submitted by PIs include subject and study design metadata, assay metadata parameters, raw and processed assay data, assay imagery/video, and subject-experienced mission data telemetry (radiation, temperature, humidity, acoustics, vibrations, etc.). ALSDA recently integrated into a collaborative group of Open Science projects to facilitate a suite of new tools and workflows that will improve data submission, accessibility, and reusability by implementing digital data submission agreements, and adopting the data management system originally developed by NASA GeneLab. ALSDA intends to bring current biological repository data and all future collected data into this new scientific data reuse reality. This new suite of tools will enable ALSDA to deploy a science curation system using scientific assay configurations for the data submission portal. It will capture essential assay parameters according to established standards in each sub-field within biology. The submission portal expedites data collection by enhancing ease of PI data submission, providing a user interface and specificity for which data is to be submitted. Data submissions can be brought into cutting-edge informatic analysis portals to enable mining of physiological, behavioral, biochemical, and imaging datasets in conjunction with ‘omics-level datasets. As ALSDA datasets are submitted, curated, and published (e.g., micro-computed tomography, histology, pulse oximetry, serum metabolites, magnetic resonance imaging, intraocular pressure, novel object recognition, etc.), the merging together of spaceflight data along this multi-hierarchical complexity of biology will enable informatics and data-intensive approaches resulting in knowledge discoveries across missions, space hazards, and biological disciplines.

Biology↗

NASA NTRSDate not supplied

Expanding Repository Data Available For Sharing And Knowledge Discovery

life science↗

DOE OSTI2024

Empirical Validation of UBEM: An Assessment of Bias in Urban Building Energy Modeling for Chicago

Residential and commercial buildings currently account for 30% of total global final energy consumption. Urban-scale building energy modeling (UBEM) can enable scalable investments and unlock building improvements by quantifying energy, demand, emissions, and cost reductions of specific measures or packages for building-specific technologies in large geographic regions. While the sophistication of UBEM data sources and technologies have increased dramatically in the past decade, there remains a knowledge gap for empirical validation and sources of bias between building-specific energy models and measured data at varying geographic scales.As UBEM continues to develop, systemic analysis of accuracy, bias, and limitations of the resulting models is necessary to inform best practices and move toward standardization. These are characterized for the Automatic Building Energy Modeling (AutoBEM) software suite with an initial case study involving metered electricity consumption data from 247,188 buildings in Chicago, Illinois, USA - averaged across years 2019-2021 - compared to the following datasets: (1) the AutoBEM-generated nation-scale Model America version 2 (MAv2) data for 596,064 buildings, (2) tax assessor data for 579,829 buildings, (3) tax assessor data filled with MAv2, and (4) 102 representative dynamic archetypes. The accuracy is reported for every building type and vintage combination, along with multiple sources of bias for unique building descriptors. The AutoBEM simulation workflow produced energy consumption estimates that closely match aggregated metered electricity consumption data for different types of buildings constructed during various time periods at the city scale - with initial normalized mean bias error of 10.9%, and 1.1% after removing outliers. Contribution of statistically significant factors including building type, land use, age, and size to variance in UBEM bias is quantified.

Garg, Ankur↗

DOE OSTI2023

A standardized quantitative analysis strategy for stable isotope probing metagenomics

ABSTRACT Stable isotope probing (SIP) facilitates culture-independent identification of active microbial populations within complex ecosystems through isotopic enrichment of nucleic acids. Many DNA-SIP studies rely on 16S rRNA gene sequences to identify active taxa, but connecting these sequences to specific bacterial genomes is often challenging. Here, we describe a standardized laboratory and analysis framework to quantify isotopic enrichment on a per-genome basis using shotgun metagenomics instead of 16S rRNA gene sequencing. To develop this framework, we explored various sample processing and analysis approaches using a designed microbiome where the identity of labeled genomes and their level of isotopic enrichment were experimentally controlled. With this ground truth dataset, we empirically assessed the accuracy of different analytical models for identifying active taxa and examined how sequencing depth impacts the detection of isotopically labeled genomes. We also demonstrate that using synthetic DNA internal standards to measure absolute genome abundances in SIP density fractions improves estimates of isotopic enrichment. In addition, our study illustrates the utility of internal standards to reveal anomalies in sample handling that could negatively impact SIP metagenomic analyses if left undetected. Finally, we present SIPmg , an R package to facilitate the estimation of absolute abundances and perform statistical analyses for identifying labeled genomes within SIP metagenomic data. This experimentally validated analysis framework strengthens the foundation of DNA-SIP metagenomics as a tool for accurately measuring the in situ activity of environmental microbial populations and assessing their genomic potential. IMPORTANCE Answering the questions, “who is eating what?” and “who is active?” within complex microbial communities is paramount for our ability to model, predict, and modulate microbiomes for improved human and planetary health. These questions can be pursued using stable isotope probing to track the incorporation of labeled compounds into cellular DNA during microbial growth. However, with traditional stable isotope methods, it is challenging to establish links between an active microorganism’s taxonomic identity and genome composition while providing quantitative estimates of the microorganism’s isotope incorporation rate. Here, we report an experimental and analytical workflow that lays the foundation for improved detection of metabolically active microorganisms and better quantitative estimates of genome-resolved isotope incorporation, which can be used to further refine ecosystem-scale models for carbon and nutrient fluxes within microbiomes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Status of Multiphysics Modeling of Critical DPCs in a Geological Repository

A summary of previous work focused on the first two scenarios is presented as an established workflow. These canisters could reach an equilibrium at a low quasi–steady-state power level that could be sustained for thousands of years. The majority of this report describes an effort to expand the initial methodology to include the scenario in which a DPC has enough excess reactivity to boil the water inside the canister. This scenario involves a variety of tools and modeling approaches to capture the two-phase behavior, including RELAP5-3D, STAR-CCM+, and TRACE. Efforts using the high-fidelity computational fluid dynamics results to verify the accuracy of RELAP5-3D and TRACE for boiling DPCs are also presented. A new modeling strategy using TRACE appears to be the most promising approach for expanding the analysis of critical DPCs beyond the subcooled scenarios. Finally, this report describes ongoing work investigating the fourth scenario, in which a critical DPC is sealed in saturated bentonite. The primary goal in this research is to understand the power output and associated pressure increase to inform geomechanics simulations that could predict the impact on a geological repository.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Continuous Emulation and Multiscale Visualization of Traffic Flow Using Stationary Roadside Sensor Data

With the advent of the next-generation traffic monitoring systems, there has been a significant increase in the spatial-temporal resolution of vehicle mobility data in many cities. Effective analysis and visualization of such data can provide transportation planners with data-driven insights, which can facilitate the understanding of multiscale traffic dynamics. In this paper, we present a web-based traffic emulator for emulating and visualizing near-real-time and historical traffic flows on highways using data from road-side sensors. To construct a continuous traffic flow, the emulator adopts an analytical pipeline that can (a) integrate traffic data collected from discrete road-side radar detection sensors, (b) interpolate traffic conditions (vehicle speed and volume) on unmeasured road segments based on traffic flow theory, and (c) generate lane-specific vehicle trajectories and movements using a mathematically optimized representation of the road network. Our app also provides an integrated visual workflow that allows users to explore the interconnected traffic dynamics using an appropriate traffic flow visualization selected based on the level of detail. We devise two innovative geo-visualization techniques that utilize an animated strips-network representation and a lane usage matrix to visualize lane performances. To ensure a smooth emulation of large-scale traffic flow in an easy-to-access web environment, we implement the emulator using client-side GPU-accelerated techniques. Lastly, we close with a case study that visualizes traffic dynamics of two scenarios - an afternoon peak hour and a traffic accident - in Chattanooga, Tennessee. Our app visualizes the responses of traffic dynamics during different traffic conditions, and to the presence of the traffic accident at different spatial scales.

42 ENGINEERING↗

DOE OSTI2026

Phase Picking Beyond Local Distances: Where Waveform Filtering Still Matters for Deep Learning Models

Waveform filtering is a standard step in traditional seismic phase picking but often receives little attention in deep learning workflows, where models are typically trained on raw or minimally processed waveforms. Although this strategy performs well for local events, we show that performance can degrade substantially at regional distances. To address this limitation, we introduce two ways to incorporate multiband-filtered waveforms into deep learning phase pickers. The stacking approach concatenates filtered inputs along the channel dimension, while the branching approach processes each frequency band through a dedicated network branch before feature fusion. Both approaches can substantially improve performance across epicentral distances of 0° to 20°, but their effectiveness depends strongly on the selected frequency bands. Tests with multiple filter banks show that filter-bank design should be treated as part of model optimization rather than as a fixed preprocessing choice. Grad-CAM analysis of the branching model indicates that band importance varies among waveform samples and across training realizations, with only a weak overall preference for the 0.25 to 0.5 Hz band. These results show that no single filter band is consistently optimal and demonstrate that explicit feature engineering remains valuable for robust deep learning-based seismic phase picking.

58 GEOSCIENCES↗

NASA NTRS2014

Sentiment of Search: KM and IT for User Expectations

User perceived value is the number one indicator of a successful implementation of KM and IT collaborations. The system known as "Search" requires more strategy and workflow that a mere data dump or ungoverned infrastructure can provide. Monitoring of user sentiment can be a driver for providing objective measures of success and justifying changes to the user interface. The dynamic nature of information technology makes traditional usability metrics difficult to identify, yet easy to argue against. There is little disagreement, however, on the criticality of adapting to user needs and expectations. The Systems Usability Scale (SUS), developed by John Brook in 1986 has become an industry standard for usability engineering. The first phase of a modified SUS, polls the sentiment of representative users of the JSC Search system. This information can be used to correlate user determined value with types of information sought and how the system is (or is not) meeting expectations. Sentiment analysis by way of the SUS assists an organization in identification and prioritization of the KM and IT variables impacting user perceived value. A secondary, user group focused analysis is the topic of additional work that demonstrates the impact of specific changes dictated by user sentiment.

Berndt, Sarah Ann↗

DOE OSTI2024

Automated Gold Nanorod Spectral Morphology Analysis Pipeline

The development of a colloidal synthesis procedure to produce nanomaterials with high shape and size purity is often a time-consuming, iterative process. This is often due to quantitative uncertainties in the required reaction conditions and the time, resources, and expertise intensive characterization methods required for quantitative determination of nanomaterial size and shape. Absorption spectroscopy is often the easiest method for colloidal nanomaterial characterization. However, due to the lack of a reliable method to extract nanoparticle shapes from absorption spectroscopy, it is generally treated as a more qualitative measure for metal nanoparticles. This work demonstrates a gold nanorod (AuNR) spectral morphology analysis tool, called AuNR-SMA, which is a fast and accurate method to extract quantitative structural information from colloidal AuNR absorption spectra. To demonstrate the practical utility of this model, we apply it to three distinct applications. First, we demonstrate this model's utility as an automated analysis tool in a high-throughput AuNR synthesis procedure by generating quantitative size information from optical spectra. Second, we use the predictions generated by this model to train a machine learning model to predict the resulting AuNR size distributions under specified reaction conditions. Third, we apply this model to spectra extracted from the literature where no size distributions are reported and impute unreported quantitative information on AuNR synthesis. This approach can potentially be extended to any other nanocrystal system where absorption spectra are size dependent, and accurate numerical simulation of absorption spectra is possible. In addition, this pipeline could be integrated into automated synthesis apparatuses to provide interpretable data from simple measurements, help explore the synthesis science of nanoparticles in a rational manner, or facilitate closed-loop workflows.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Multi-fidelity information fusion with concatenated neural networks

Recently, computational modeling has shifted towards the use of statistical inference, deep learning, and other data-driven modeling frameworks. Although this shift in modeling holds promise in many applications like design optimization and real-time control by lowering the computational burden, training deep learning models needs a huge amount of data. This big data is not always available for scientific problems and leads to poorly generalizable data-driven models. This gap can be furnished by leveraging information from physics-based models. Exploiting prior knowledge about the problem at hand, this study puts forth a physics-guided machine learning (PGML) approach to build more tailored, effective, and efficient surrogate models. For our analysis, without losing its generalizability and modularity, we focus on the development of predictive models for laminar and turbulent boundary layer flows. In particular, we combine the self-similarity solution and power-law velocity profile (low-fidelity models) with the noisy data obtained either from experiments or computational fluid dynamics simulations (high-fidelity models) through a concatenated neural network. We illustrate how the knowledge from these simplified models results in reducing uncertainties associated with deep learning models applied to boundary layer flow prediction problems. The proposed multi-fidelity information fusion framework produces physically consistent models that attempt to achieve better generalization than data-driven models obtained purely based on data. While we demonstrate our framework for a problem relevant to fluid mechanics, its workflow and principles can be adopted for many scientific problems where empirical, analytical, or simplified models are prevalent. In line with grand demands in novel PGML principles, this work builds a bridge between extensive physics-based theories and data-driven modeling paradigms and paves the way for using hybrid physics and machine learning modeling approaches for next-generation digital twin technologies.

42 ENGINEERING↗

DOE OSTI2025

BuildingSync® v.2.7.0 (released 9.11.2025) [SWR-18-28]

BuildingSync® is a building data exchange schema to better enable integration between software tools and building data workflows. The schema's original use case was focused on commercial building energy audits; however, several additional use cases have been realized including building energy modeling and more high-level generic building data exchange. Version 2.7.0 adds new elements for file attachment feature and FederalBuilding, and generalizes usage of Optional Elements (e.g. EquipmentCondition, EquipmentID) to all assets/systems. BuildingSync helps streamline the data exchange process, improving the value of the data, minimizing duplication of effort for subsequent building data collection efforts (including audits), and facilitating the achievement of greater energy efficiency. This in done in part by standardizing on (a) reporting audits in an electronic format, (b) tracking proposed, implemented, and discarded energy conservation measures, and (c) storing building characteristics (at multiple levels) for audits, benchmarking, and building energy analysis. BuildingSync has several documents and tools available to help users understand how to best leverage BuildingSync. The list below are only a subset of the resources available. If new resources are discovered, then feel free to create a new pull request with the additions. Generic BuildingSync information is available on the DOE website and the project website. BuildingSync Examples - These examples are kept up to date and show a wide range of implementations. Any new update to BuildingSync is required to pass validation on these example files. BuildingSync Use Case Validator allows for users to determine if their instance complies with a specific use case for BuildingSync by checking if the required elements are implemented in an uploaded instance. An API is also provided for automated integration into other tools. Also, the website contains an easy way to view the entirety of the schema and how elements relate to the Building Exchange Data Exchange Specification. The Validator is open sourced here Use Case TestSuite provides a Python package for easier generation of BuildingSync use cases. BuildingSync use cases depend on the generation of schematron documents, which is time-consuming and difficult to implement well. The TestSuite allows users to define a use case using a more palatable CSV template, which it then turns into a Schematron document. The source code is available here. BuildingSync to OpenStudio/EnergyPlus. The translator is open sourced here. This project will translate a Level 1 (and partial Level 2) ASHRAE Energy Audit to a fully defined OpenStudio and EnergyPlus model. This project is in early Beta testing and any feedback is welcome!

Long, Nicholas [National Renewable Energy Lab. (NR↗

NASA NTRS2019

Surface Biology & Geology Pathfinder Data Analysis Pipeline

NASA's future global orbital mission, currently in development as the Surface Biology and Geology (SBG) Designated Observable study, will acquire relatively high resolution solar-reflected spectroscopy and thermal infrared observations. Innovative processes must be utilized for handling the high volume of data anticipated to be collected, which is anticipated to exceed 100 terabytes/day, greater than NASA's total extant airborne hyperspectral data collection. Collecting, processing/re-processing, disseminating, and exploiting this volume of data presents new challenges. To begin addressing them, NASA is drawing upon the expertise developed from its astrophysics programs to address Earth science and applications. Specifically, NASA is adapting the science processing operations technology developed for the Kepler and TESS planet-hunting missions for imaging spectroscopy data processing. This technology development has been the foundation for the remarkable scientific successes of Kepler and TESS. The Kepler/TESS data processing technology provides a scalable architecture for robust, repeatable, and replicable science and application products while enabling the Earth science community to develop, test, and implement new algorithms. Our effort to leverage this existing capability has begun by ingesting data and applying workflows from the EO-1/Hyperion 17-year mission archive that provides globally sampled visible through shortwave infrared spectra that are representative of SBG data types and volumes. This pathfinding data processing system will help define the solutions to processing SBG data volumes and will enable the scientific community to interact with the data and processing pipeline to create new science products.

Jenkins, Jon↗

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 OSTI2020

Volumetric analysis and mesh generation of real and artificial microstructural geometries

Producing a viable finite element mesh of realistic microstructural structural geometry is a critical step in analyzing the thermo-mechanical behavior of complex multi-material composites. Advancements in imaging technology such as micro computed tomography have allowed modelers to access high resolution mesoscale geometries for direct numerical simulation. However, converting from voxel based 3D images to usable finite element meshes has been challenging. A robust method including algorithms and software scripts for generating finite element meshes from 3D imaged microstructures is presented in this paper. It includes a routine for inserting cohesive elements around material interfaces to enable modeling of interface properties including delamination and damage. The algorithms and procedures presented in this method leverage currently available software packages for processing surface based geometry into volume based meshes. In addition to converting real geometry from physical imaging systems, algorithms for producing numerically generated and statistically equivalent microstructural geometry are also included. These artificial microstructures can be a valuable resource for modelers when physical specimens do not exist or are limited in quantity: Method establishes a workflow from voxel data to viable finite element mesh including interface information, and Includes a method for synthetic geometry generation based on metrics from real microstructures.

36 MATERIALS SCIENCE↗