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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Open V2X at ESIF: June 2015 - February 2017 (Final Report)

The University of Delaware (UD), and their industrial partners, have carried out testing, documentation, and standards development at ESIF. These activities are intended to help meet the objective of NREL's INTEGRATE program, to enable clean energy technologies to increase the hosting capacity of the grid, by providing grid services in a holistic manner using an open source, interoperable platform. In particular, the 'Open V2X at ESIF' project worked to facilitate standardization and interoperability for Electric Vehicle technologies, including battery electric vehicles and plug-in hybrid vehicles (hence EV) to provide grid services. This was done by interconnecting and testing EV and EVSE (charging station) hardware from different manufacturers, by developing standards and test protocols for standards, and by documenting new protocols to be proposed as standards. Contractor-supplied equipment used in the testing included Vehicle Smart Links (VSLs) installed in an EV and School Bus, single-phase and three-phase charging stations, and an optimizing aggregator (software running on a server, hence just 'Aggregator'). The Aggregator software was developed by U of Delaware and is now licensed to Nuvve Corp for commercial development, and licensed to NRG/EVgo for demonstrations. The Aggregator monitors capacity and operations of the EVs and EVSEs, dispatches them in response to requests, and reports their operations and metered power flow. In operation, as vehicles move, plug-in and unplug, the aggregator tracks the total capacity available within a defined jurisdiction or RTO (Regional Transmission Organization, synonym for ISO or TSO), and dispatches part or all of that capacity based on market or direct dispatch signals from a grid entity. The VSL is the data acquisition and control module in the resource itself (EVSE or EV), with rich communication between a single Optimizing Aggregator and many VSL (one in each resource). All requests and dispatch events are also logged by the aggregator to make the provision of grid power auditable. For these tests, the dispatch was typically a recorded signal, the VSL was in the EV or EVSE, and the recording of experimental performance was often carried out by the normal logging functions of the aggregator.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Changuinola peat soil characteristics and gas emission raw data October 2019

This dataset comprises radiocarbon and geochemical measurements from peat and porewater samples collected across various depths at a site in Bocas del Toro, Panama. The study focuses on carbon cycling dynamics in tropical peatlands by examining carbon isotopic signatures (¹⁴C and ¹³C) and elemental compositions of bulk peat, dissolved organic carbon (DOC), carbon dioxide (CO₂), and methane (CH₄). Key parameters include radiocarbon ages and isotopic ratios (δ¹³C) of bulk peat, concentrations of carbon (%C) and nitrogen (%N), and radiocarbon content of porewater gases and dissolved organic carbon (DOC). The data provide insights into the vertical and spatial distribution of carbon sources and possible preservation and decomposition processes within tropical peat profiles, offering critical information for understanding carbon storage and greenhouse gas emissions in these ecosystems.This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) carbon isotopic signatures (¹⁴C and ¹³C); (5) concentrations of carbon (%C) and nitrogen (%N); (6) radiocarbon content of porewater carbon dioxide (CO₂), and methane (CH₄) ; (7) porewater DOC; (8) bulk peat sampling protocol; (9) porewater sampling protocol; (10) porewater gas collection methods; and (11) gas extraction methods. All files are in .csv format and can be opened with any software that supports this file types.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules

Abstract We present two open-source datasets that provide time-dependent density-functional tight-binding (TD-DFTB) electronic excitation spectra of organic molecules. These datasets represent predictions of UV-vis absorption spectra performed on optimized geometries of the molecules in their electronic ground state. The GDB-9-Ex dataset contains a subset of 96,766 organic molecules from the original open-source GDB-9 dataset. The ORNL_AISD-Ex dataset consists of 10,502,904 organic molecules that contain between 5 and 71 non-hydrogen atoms. The data reveals the close correlation between the magnitude of the gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), and the excitation energy of the lowest singlet excited state energies quantitatively. The chemical variability of the large number of molecules was examined with a topological fingerprint estimation based on extended-connectivity fingerprints (ECFPs) followed by uniform manifold approximation and projection (UMAP) for dimension reduction. Both datasets were generated using the DFTB+ software on the “Andes” cluster of the Oak Ridge Leadership Computing Facility (OLCF).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Fourier-Bessel Particle-In-Cell (FBPIC) v0.1.0

The Fourier-Bessel Particle-In-Cell code is a scientific simulation software for relativistic plasma physics. It is a Particle-In-Cell code whose distinctive feature is to use a spectral decomposition in cylindrical geometry. This decomposition allows to combine the advantages of spectral 3D Cartesian PIC codes (high accuracy and stability) and those of finite-difference cylindrical PIC codes with azimuthal decomposition (orders-of-magnitude speedup when compared to 3D simulations). The code is built on Python and can run both on CPU and GPU (the GPU runs being typically 1 or 2 orders of magnitude faster than the corresponding CPU runs.) The code has the exact same output format as the open-source PIC codes Warp and PIConGPU (openPMD format: openpmd.org) and has a very similar input format as Warp (Python script with many similarities). There is therefore tight interoperability between Warp and FBPIC, and this interoperability will increase even more in the future.

Lehe, Remi↗
DOE OSTI2023

ResStock™ v3.2.0 [SWR-19-15 and SWR-20-07]

The ResStock™ analysis tool was built on NREL's OpenStudio® platform, and is a project geared at modeling existing residential building stocks at national, regional, or local scales with a high-degree of granularity (e.g., one physics-based simulation model for every 200 dwelling units), using the EnergyPlus® simulation engine. Information about ComStock™, a sister tool for modeling the commercial building stock, can be found here: https://www.nrel.gov/buildings/comstock.html This repository contains: Housing characteristics of the U.S. residential building stock, in the form of conditional probability distributions stored as tab-separated value (.tsv) files. Comments at the bottom of each file document data sources and assumptions for each. A library of housing characteristic "options" that translate high-level characteristic parameters into arguments for OpenStudio measures, and which are referenced by the housing characteristic .tsv files and building energy upgrades defined in project definition files Project definition files: v2.3.0 and later: buildstockbatch YML files openable in any text editor v2.2.5 and prior: Project folder openable in PAT Unit-level OpenStudio Measures for automatically constructing OpenStudio Models of each representative dwelling unit model: v3.0.0 and later: OpenStudio-HPXML Measures v2.5.0 and prior: OpenStudio Measures Higher-level OpenStudio Measures for controlling simulation inputs and outputs This repository does not contain software for running ResStock simulations, which can be found as follows: Versions 2.3.0 and later only support the use of buildstockbatch for deploying simulations on high-performance or cloud computing. Version 2.3.0 also removed separate projects for single-family detached and multifamily buildings, in lieu of a combined project_national representing the U.S. residential building stock. See the changelog for more details. Versions 2.2.5 and prior support the use of the publicly available OpenStudio-PAT software as an interface for deploying simulations on cloud computing. Read the documentation for v2.2.5.

Horowitz, Scott↗
DOE OSTI2012

Automatic Fortran to C++ conversion with FABLE

In scientific computing, Fortran was the dominant implementation language throughout most of the second part of the 20th century. The many tools accumulated during this time have been difficult to integrate with modern software, which is now dominated by object-oriented languages. Driven by the requirements of a large-scale scientific software project, we have developed a Fortran to C++ source-to-source conversion tool named FABLE. This enables the continued development of new methods even while switching languages. We report the application of FABLE in three major projects and present detailed comparisons of Fortran and C++ runtime performances. Our experience suggests that most Fortran 77 codes can be converted with an effort that is minor (measured in days) compared to the original development time (often measured in years). With FABLE it is possible to reuse and evolve legacy work in modern object-oriented environments, in a portable and maintainable way. FABLE is available under a nonrestrictive open source license. In FABLE the analysis of the Fortran sources is separated from the generation of the C++ sources. Therefore parts of FABLE could be reused for other target languages.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

VDiSC: An Open Source Framework for Distributed Smart City Vision and Biometric Surveillance Networks

Recent global growth in the interest of smart cities has led to trillions of dollars of investment toward research and development. These connected cities have the potential to create a symbiosis of technology and society and revolutionize the cost of living, safety, ecological sustainability, and quality of life of societies on a world-wide scale. Some key components of the smart city construct are connected smart grids, self-driving cars, federated learning systems, smart utilities, large-scale public transit, and proactive surveillance systems. While exciting in prospect, these technologies and their subsequent integration cannot be attempted without addressing the potential societal impacts of such a high degree of automation and data sharing. Additionally, the feasibility of coordinating so many disparate tasks will require a fast, extensible, unifying framework. To that end, we propose the Distributed Smart City framework for Vision, or VDiSC. VDiSC serves as a unified biometric API harness that allows for seamless evaluation, deployment, and simple pipeline creation for heterogeneous biometric software. VDiSC additionally provides a fully declarative capability for defining and coordinating custom machine learning and sensor pipelines, allowing the distribution of processes across otherwise incompatible hardware and networks. VDiSC ultimately provides a way to quickly configure, hot-swap, and expand large coordinated or federated systems online without interruptions for maintenance. Because much of the data collected in a smart city contains Personally Identifying Information (PII), VDiSC also provides built-in tools and layers to ensure secure and encrypted streaming, storage, and access of PII data across distributed systems.

Brogan, Joel↗
DOE OSTI2012

P3DFFT: A Framework for Parallel Computations of Fourier Transforms in Three Dimensions

Fourier and related transforms are a family of algorithms widely employed in diverse areas of computational science, notoriously difficult to scale on high-performance parallel computers with a large number of processing elements (cores). This paper introduces a popular software package called P3DFFT which implements fast Fourier transforms (FFTs) in three dimensions in a highly efficient and scalable way. It overcomes a well-known scalability bottleneck of three-dimensional (3D) FFT implementations by using two-dimensional domain decomposition. Designed for portable performance, P3DFFT achieves excellent timings for a number of systems and problem sizes. On a Cray XT5 system P3DFFT attains 45% efficiency in weak scaling from 128 to 65,536 computational cores. Library features include Fourier and Chebyshev transforms, Fortran and C interfaces, in- and out-of-place transforms, uneven data grids, and single and double precision. P3DFFT is available as open source at http://code.google.com/p/p3dfft/. This paper discusses P3DFFT implementation and performance in a way that helps guide the user in making optimal choices for parameters of their runs. Read More: https://epubs.siam.org/doi/10.1137/11082748X

Mathematics↗
DOE OSTI2023

Snekmer: a scalable pipeline for protein sequence fingerprinting based on amino acid recoding

Abstract Motivation The vast expansion of sequence data generated from single organisms and microbiomes has precipitated the need for faster and more sensitive methods to assess evolutionary and functional relationships between proteins. Representing proteins as sets of short peptide sequences (kmers) has been used for rapid, accurate classification of proteins into functional categories; however, this approach employs an exact-match methodology and thus may be limited in terms of sensitivity and coverage. We have previously used similarity groupings, based on the chemical properties of amino acids, to form reduced character sets and recode proteins. This amino acid recoding (AAR) approach simplifies the construction of protein representations in the form of kmer vectors, which can link sequences with distant sequence similarity and provide accurate classification of problematic protein families. Results Here, we describe Snekmer, a software tool for recoding proteins into AAR kmer vectors and performing either (i) construction of supervised classification models trained on input protein families or (ii) clustering for de novo determination of protein families. We provide examples of the operation of the tool against a set of nitrogen cycling families originally collected using both standard hidden Markov models and a larger set of proteins from Uniprot and demonstrate that our method accurately differentiates these sequences in both operation modes. Availability and implementation Snekmer is written in Python using Snakemake. Code and data used in this article, along with tutorial notebooks, are available at http://github.com/PNNL-CompBio/Snekmer under an open-source BSD-3 license. Supplementary information Supplementary data are available at Bioinformatics Advances online.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Crowdsourcing quality control for Dark Energy Survey images

We have developed a crowdsourcing web application for image quality control employed by the Dark Energy Survey. Dubbed the "DES exposure checker", it renders science-grade images directly to a web browser and allows users to mark problematic features from a set of predefined classes. Users can also generate custom labels and thus help identify previously unknown problem classes. User reports are fed back to hardware and software experts to help mitigate and eliminate recognized issues. We report on the implementation of the application and our experience with its over 100 users, the majority of which are professional or prospective astronomers but not data management experts. We discuss aspects of user training and engagement, and demonstrate how problem reports have been pivotal to rapidly correct artifacts which would likely have been too subtle or infrequent to be recognized otherwise. We conclude with a number of important lessons learned, suggest possible improvements, and recommend this collective exploratory approach for future astronomical surveys or other extensive data sets with a sufficiently large user base. We also release open-source code of the web application and host an online demo versionat http://des-exp-checker.pmelchior.net

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

From Data to Models and Analytics: An Integrated Scientific Computing Platform to Accelerate Environmental Research SBIR Phase I (Final Technical Report)

Phase I research was conducted to investigate the technical feasibility of an integrated open source platform GeoLib to provide turnkey solutions for model-data integration for environmental systems science (ESS), using modern web technologies, advances in HPC and cloud computing and high-performance visualization. A key feature of our platform is that it minimizes and automates data movement between data storage and computing systems. Another critical feature of the design is that it enables users to perform high-fidelity post-processing by performing high-performance visualization server-side and in-situ on the compute cluster close to the data. The investigation, which was performed over a 12-month period ending April 2019, centered on developing prototype software to demonstrate the key enabling technologies required for this system. This included: (i) rapid access to data from multiple remote sources, via a unified data interface; (ii) software for scalable geospatial visualization of raster, vector, and point cloud data on the web; (iii) development of an easy-to-use API for creating simulation and modeling workflows; (iv) remote data visualization and processing on middle-tier servers; and (v) remote data processing on high-performance computing systems. A critical part of this work is that all of these capabilities be accessible to end users through standard desktop tools such as Project Jupyter, which is widely adopted for ESS simulation and modeling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

An Innovative Software Tool Suite for Power Plant Model Validation and Parameter Calibration using PMU Measurements

Maintaining good quality of power plant stability models is of critical importance to ensure the secure and economic operation and planning of today’s power grid with its increasing stochastic and dynamic behavior. According to North American Electric Reliability (NERC) standards, all generators in North America with capacities larger than 10 MVA are required to validate their models every five years. Validation is quite costly and can significantly affect the revenue of generator owners, because the traditional staged testing requires generators to be taken offline. Over the past few years, validating and calibrating parameters using online measurements including phasor measurement units (PMUs) and digital fault recorders (DFRs) has been proven to be a cost-effective approach. In this paper, an innovative open-source tool suite is presented for validating power plant models using PPMV tool, identifying bad parameters with trajectory sensitivity analysis, and finally calibrating parameters using an ensemble Kalman filter (EnKF) based algorithm. The architectural design and the detailed procedures to run the tool suite are presented, with results of test on a realistic hydro power plant using PMU measurements for 12 different events. The calibrated parameters of machine, exciter, governor and PSS models demonstrate much better performance than the original models for all the events and show the robustness of the proposed calibration algorithm.

Li, Yuanyuan↗
DOE OSTI2025

Implementation and evaluation of multi-dual mode counter-current chromatography in the CUP Modeler software

Counter-current chromatography (CCC) is a separation technique that utilizes immiscible solvent pairs as stationary and mobile phases, which imparts numerous benefits compared to solid-liquid chromatography including the ability to treat either the more-dense or less-dense solvent layer as the mobile phase. Multi-dual mode (MDM) is a CCC elution mode capable of improving the separation of closely eluting compounds by alternating upper- and lower-layer solvent flows in opposing directions within the same separation. While some effort has been made to model MDM, implementation of these models in experimental design has yet to be widely adopted. Accordingly, we further developed our previously published cell utilized partitioning (CUP) model to include MDM predictions with CCC and packaged the full suite of CUP modeling capabilities into a user-friendly, open-source tool called the CUP Modeler. The mathematical model for MDM CCC was derived and validated with experimental separation of ethyl guaiacol (EG) and ethyl phenol (EP), two compounds that co-elute in our previously demonstrated reductive catalytic fractionation (RCF) lignin monomer isolation method. The developed MDM model provided insights into the effect of multiple operating parameters - including stationary phase retention, flow rate, column efficiency, feed concentration ratio, selectivity factor, and solute distribution ratios - on the separation yields, productivity, and purities. Our model agreed with prevailing understanding of MDM but also revealed new insights including that the ideal distribution ratios for co-eluting solutes to be separated by MDM is between 1.1 and 1.5, with the lower value ideally close to 1.25. Overall, this work provides fundamental insights for MDM process design and enables broader adoption of general liquid-liquid chromatography with a new, open-source user-friendly interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Shifting Left for Machine Learning: An Empirical Study of Security Weaknesses in Supervised Learning-based Projects

Context: Supervised learning-based projects (SLPs), i.e., software projects that use supervised learning algorithms, such as decision trees are useful for performing classification-related tasks. Yet, security weaknesses, such as the use of hard-coded passwords in SLPs, can make SLPs susceptible to security attacks. A characterization of security weaknesses in SLPs can help practitioners understand the security weaknesses that are frequent in SLPs and adopt adequate mitigation strategies. Objective: The goal of this paper is to help practitioners se-curely develop supervised learning-based projects by conducting an empirical study of security weaknesses in supervised learning-based projects. Methodology: We conduct an empirical study by quantifying the frequency of security weaknesses in 278 open source SLPs. Results: We identify 22 types of security weaknesses that occur in SLPs. We observe ‘use of potentially dangerous function’ to be the most frequently occurring security weakness in SLPs. Of the identified 3,964 security weaknesses, 23.79 % and 40.49 % respectively, appear for source code files used to train and test models. We also observe evidence of co-location, e.g., instances of command injection co-locates with instances of potentially dangerous function. Conclusion: Based on our findings, we advocate for a shift left approach for SLP development with security-focused code reviews, and application of security static analysis.

Bhuiyan, Farzana Ahamed↗
DOE OSTI2024

Spinbox: tools for many-body quantum systems in a Monte Carlo context

Spinbox is a piece of software that facilitates quantum mechanical calculations relevant to Monte Carlo simulation of atomic nuclei. At the front lines of research on the nuclear many-body problem are a large number of supercomputer-scale simulation codes. These codes produce valuable results but can be hard to understand, especially for those without intimate knowledge of the relevant theoretical methods. Thus, tools that fill pedagogical roles are extremely valuable. Spinbox makes it easy for one to replicate and analyze the computational processes relevant to a Quantum Monte Carlo (QMC) simulation that may be difficult to understand/debug/analyze due to the scale of the corresponding simulation software. Spinbox is written in Python using other state-of-the-art Python modules for numerical calculations. While a number of Python libraries exist that are suited to general quantum many-body calculations, the motivation of Spinbox is quite particular. In Diffusion Monte Carlo methods (DMC, GFMC, AFDMC), the central calculation is the imaginary-time propagation of individual samples of the many-body wavefunction. Although quantum wavefunctions generally must be described by a probability distribution over a basis, DMC imbues particles (within one sample) with classical spatial coordinates. This method is unusual, so other Python packages are typically not set up to do this easily. Furthermore, the software has built-in options for nuclear systems assuming isospin symmetry, which can be set up with other libraries but is a nontrivial process to do so. Features: - numerical representation of samples of the many-body wavefunctions, including tensor-product states (used in AFDMC) - numerical representation of many-body operators, including tensor-product operators: general, spin, imaginary-time propagation, etc. - the correct associated arithmetic and algebra, implemented as class methods - classes for representing realistic nuclear two- and three-body Hamiltonians (e.g. Argonne V18, Illinois NNN) - large-scale parallel integration over random variables, crucial for the AFDMC method My goal is to make this package open source so that anyone may use it and contribute to it, particularly other researchers doing AFDMC calculations

Fox, Jordan↗
DOE OSTI2012

Strengthened IAEA Safeguards-Imagery Analysis: Geospatial Tools for Nonproliferation Analysis

This slide presentation focuses on the growing role and importance of imagery analysis for IAEA safeguards applications and how commercial satellite imagery, together with the newly available geospatial tools, can be used to promote 'all-source synergy.' As additional sources of openly available information, satellite imagery in conjunction with the geospatial tools can be used to significantly augment and enhance existing information gathering techniques, procedures, and analyses in the remote detection and assessment of nonproliferation relevant activities, facilities, and programs. Foremost of the geospatial tools are the 'Digital Virtual Globes' (i.e., GoogleEarth, Virtual Earth, etc.) that are far better than previously used simple 2-D plan-view line drawings for visualization of known and suspected facilities of interest which can be critical to: (1) Site familiarization and true geospatial context awareness; (2) Pre-inspection planning; (3) Onsite orientation and navigation; (4) Post-inspection reporting; (5) Site monitoring over time for changes; (6) Verification of states site declarations and for input to State Evaluation reports; and (7) A common basis for discussions among all interested parties (Member States). Additionally, as an 'open-source', such virtual globes can also provide a new, essentially free, means to conduct broad area search for undeclared nuclear sites and activities - either alleged through open source leads; identified on internet BLOGS and WIKI Layers, with input from a 'free' cadre of global browsers and/or by knowledgeable local citizens (a.k.a.: 'crowdsourcing'), that can include ground photos and maps; or by other initiatives based on existing information and in-house country knowledge. They also provide a means to acquire ground photography taken by locals, hobbyists, and tourists of the surrounding locales that can be useful in identifying and discriminating between relevant and non-relevant facilities and their associated infrastructure. The digital globes also provide highly accurate terrain mapping for better geospatial context and allow detailed 3-D perspectives of all sites or areas of interest. 3-D modeling software (i.e., Google's SketchUp6 newly available in 2007) when used in conjunction with these digital globes can significantly enhance individual building characterization and visualization (including interiors), allowing for better assessments including walk-arounds or fly-arounds and perhaps better decision making on multiple levels (e.g., the best placement for International Atomic Energy Agency (IAEA) video monitoring cameras).

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2015

Heat pump concepts for nZEB Technology developments, design tools and testing of heat pump systems for nZEB in the USA: Country report IEA HPT Annex 40 Task 2, Task 3 and Task 4 of the USA

The IEA HPT Annex 40 "Heat pump concepts for Nearly Zero Energy Buildings" deals with the application of heat pumps as a core component of the HVAC system for Nearly or Net Zero energy buildings (nZEB). This report covers Task 2 on the system comparison and optimisation and Task 3 dedicated to the development of adapted technologies for nZEB and field monitoring results of heat pump systems in nZEB. In the US team three institutions are involved and have worked on the following projects: The Oak Ridge National Laboratory (ORNL) will summarize development activities through the field demonstration stage for several integrated heat pump (IHP) systems electric ground-source (GS-IHP) and air-source (AS-IHP) versions and an engine driven AS-IHP version. The first commercial GS-IHP product was just introduced to the market in December 2012. This work is a contribution to Task 3 of the Annex. The University of Maryland will contribute a software development project to Task 2 of the Annex. The software ThermCom evaluates occupied space thermal comfort conditions accounting for all radiative and convective heat transfer effects as well as local air properties. The National Institute of Standards and Technology (NIST) is working on a field study effort on the NIST Net Zero Energy Residential Test Facility (NZERTF). This residential building was constructed on the NIST campus and officially opened in summer 2013. During the first year, between July 2013 and June 2014, baseline performance of the NZERTF was monitored under a simulated occupancy protocol. The house was equipped with an air-to-air heat pump which included a dedicated dehumidification operating mode. Outdoor conditions, internal loads and modes of heat pump operation were monitored. Field study results with respect to heat pump operation will be reported and recommendations on heat pump optimization for a net zero energy building will be provided. This work is a contribution to Task 3 of the Annex.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

A Multi-Scale Computational Platform for Predictive Modeling of Corrosion in Al-Steel Joints (Final Report)

The research team proposed to develop innovative multi-scale models to predict corrosion and the resulting mechanical performances in aluminum-steel joints. The methods of joining considered are resistance spot welding, self-piercing riveting, and rivet-welding, all suitable for mass production applications. The multi-scale models integrate high throughput first-principle calculations based on density functional theory (DFT), high throughput calculation of phase diagrams (CALPHAD) modeling, and finite element method (FEM) simulations. These models are to be validated through laboratory experiments. Furthermore, the models are available as open source so as to enable scientists and engineers in the community to adapt and contribute to the development and application. The approaches rely on the research team’s extensive experience on the prediction of properties of individual phases at finite temperatures and variable compositions through DFT calculations, and our broad expertise on dissimilar material joining and their corrosion. The proposed computational framework enables high throughput computations for improved predictions of corrosion and the associated mechanical performance in dissimilar material joints, resulting in significant reduction in computational time needed by the current state-of-the-art methods. With the participation of researchers from three universities, an auto manufacturer, two manufacturing technology/equipment suppliers, and a software developer/vendor, the interdisciplinary research team applies the technical development on both phase-based modeling and laboratory experiments into the automobile body joining processes for validation and technology demonstration. The global cost of corrosion was estimated at about 3.4% of the global GDP in 2013. By using available corrosion control practices, it is estimated a saving between 15-35% of the cost of corrosion. In the U.S., more than $276 billion is spent repairing corrosion damage. Prediction of the corrosion and its impact on performance of the dissimilar material joints is critical for reducing the massive number of the current corrosion-based recalls for automobiles. Thus, the project goal is to develop models to enable predictive maintenance and end-of-life planning of multi-metal joints with risk of corrosion under different conditions such as exposure to high temperatures in summer and salt solutions in winter, quantified through its pH. An academia-industry consortium led by the University of Michigan and including Pennsylvania State University, University of Illinois Urbana-Champaign, University of Georgia, General Motors Company, Livermore Software Technology Corporation, and Optimal Process Technologies, LLC. created multi-scale models for prediction of corrosion in aluminum-steel joint structures such of them used in vehicle subassemblies – chassis and transmission systems. Starting from the first principle calculations, the team developed mathematical and data-driven models to predict the metallic components, which are formed during joining of two metals, for example aluminum and steel - a lightweight multilateral system which is currently used in more than 60% car bodies. These models were used for simulating chemical reactions that are happening when the joining metallic components are exposed to high temperatures and different pH values. The team was able to predict how the corrosion installs on the metallic components and how they lead to a sudden failure of components in cars. Newly developed machine learning algorithms combining Science, Technology, Engineering and Math disciplines, advanced finite element simulation and experimental validations have been integrated in a platform for prediction of the corrosion evolution and prediction the failure of joints under mechanical loadings and fatigue. Moreover, based on machine learning and inverse analysis, the team proposed solutions for designing new metallic alloys less susceptible to corrosion when joining multi-material assembles. An average of 4% error compared with experiments was achieved for the most common joints that are used in vehicle subassemblies.

36 MATERIALS SCIENCE↗