Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Data Packages”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 793 records · Page 44

Auto-BLAST (AutoBLAST) [SWR-20-93]

Battery life modeling often involves a lot of manual parameter fitting and is not easy for users to adopt the model and use it. To reduce the difficulties for users to adopt battery lifetime models, an automatic battery lifetime modeling analysis and simulation tool suite, Auto-BLAST, has been developed. Auto-BLAST includes a lithium-loss-base life model, a battery electric model, and an algorithm which automatically fits all key parameters in the electric and life models using user provided data. The models and algorithm are packaged into two user-friendly GUIs, Auto-LifeMod, for easy battery life prognostic model fitting and Auto-LifeSim, for easy battery lifetime simulation. The lithium-loss-based life model adopts a similar model framework that models degradations using aging rate models, using battery cycling data to predict battery degradation and expected lifetime. The electric model is an equivalent circuit model which simulates battery voltage responses based on current/power demand profiles. The auto-fitting algorithm uses the user-input data to generate custom battery life model(s). Two GUIs, wrapping around the life model and the auto-fitting algorithm, provide friendly interfaces for users to generate a life model and use it for case study. One GUI requires summary data from accelerated battery life degradation tests as an input and produces battery life models predicting (a) capacity degradation, and (b) resistance growth of the battery. The GUI displays the electrical model response and the input experimental data against the life model predictions with fitted model parameters and fitting error. The GUI also generates an output file to save the fitted model parameters. The second GUI uses the life model from the first GUI and a user-defined battery cycling profile to predict battery lifetime degradation and expected lifetime. Predicted capacity and resistance vs. time are plotted in the GUI and saved to output file. There is a user guide for both GUIs

Mishra, Partha↗

Application of physiologically based pharmacokinetic modeling for sertraline dosing recommendations in pregnancy

Pregnancy is a period of significant change that impacts physiological and metabolic status leading to alterations in the disposition of drugs. Uncertainty in drug dosing in pregnancy can lead to suboptimal therapy, which can contribute to disease exacerbation. A few studies show there are increased dosing requirements for antidepressants in late pregnancy; however, the quantitative data to guide dose adjustments are sparse. We aimed to develop a physiologically based pharmacokinetic (PBPK) model that allows gestational-age dependent prediction of sertraline dosing in pregnancy. A minimal physiological model with defined gut, liver, plasma, and lumped placental-fetal compartments was constructed using the ordinary differential equation solver package, ‘mrgsolve’, in R. We extracted data from the literature to parameterize the model, including sertraline physicochemical properties, in vitro metabolism studies, disposition in nonpregnant women, and physiological changes during pregnancy. The model predicted the pharmacokinetic parameters from a clinical study with eight subjects for the second trimester and six subjects for the third trimester. Based on the model, gestational-dependent changes in physiology and metabolism account for increased clearance of sertraline (up to 143% at 40 weeks gestational age), potentially leading to under-dosing of pregnant women when nonpregnancy doses are used. The PBPK model was converted to a prototype web-based interactive dosing tool to demonstrate how the output of a PBPK model may translate into optimal sertraline dosing in pregnancy. Quantitative prediction of drug exposure using PBPK modeling in pregnancy will support clinically appropriate dosing and increase the therapeutic benefit for pregnant women.

60 APPLIED LIFE SCIENCES↗

PyPop: a mature open-source software pipeline for population genomics

Python for Population Genomics (PyPop) is a software package that processes genotype and allele data and performs large-scale population genetic analyses on highly polymorphic multi-locus genotype data. In particular, PyPop tests data conformity to Hardy-Weinberg equilibrium expectations, performs Ewens-Watterson tests for selection, estimates haplotype frequencies, measures linkage disequilibrium, and tests significance. Standardized means of performing these tests is key for contemporary studies of evolutionary biology and population genetics, and these tests are central to genetic studies of disease association as well. Here, we present PyPop 1.0.0, a new major release of the package, which implements new features using the more robust infrastructure of GitHub, and is distributed via the industry-standard Python Package Index. New features include implementation of the asymmetric linkage disequilibrium measures and, of particular interest to the immunogenetics research communities, support for modern nomenclature, including colon-delimited allele names, and improvements to meta-analysis features for aggregating outputs for multiple populations.

59 BASIC BIOLOGICAL SCIENCES↗

Impact of Increased Latent Generations on Sensitivity Calculations with SCALE

Analyses of cross section sensitivity data from systems with fissile material allow analysts to associate an importance for each material, nuclide, reaction, and neutron energy by simulating real world criticality scenarios. Although criticality safety validation efforts can be guided by the cross-section sensitivity and uncertainty data generated for a particular system, these calculations can often be computationally expensive and sometimes cumbersome without proper guidance. The TSUNAMI suite within the SCALE code package has several methods for generating sensitivity data, including multigroup and continuous energy (CE) capabilities. The release of SCALE 6.3 has three different CE methods for generating cross section sensitivity data: (1) the Iterated Fission Probability (IFP) method with the KENO Monte Carlo transport solver, (2) the IFP method with the Shift Monte Carlo transport solver, and (3) the Contributon-Linked eigenvalue sensitivity/Uncertainty estimation via Tracklength importance CHaracterization (CLUTCH) method with the KENO Monte Carlo transport solver. Although the CLUTCH method has additional parameters for generating sensitivity data files relative to the IFP method, all three methods use latent generations, which are the generations between an event (i.e., fission) and the assessment of importance based on the asymptotic population of progeny neutrons. Increasing the number of latent generations in a calculation leads to increased discrimination of the sensitivity coefficients but at the cost of the increased uncertainty associated with those generated values. Analysts must balance the accuracy of the sensitivity calculations and its uncertainty with the associated computational cost involved in generating the values. This paper discusses the impact of adjusting the latent generation parameter for a range of sensitivity values and how these changes compare with the direct perturbation values obtained from a change of ±0.5% Δ k in both benchmark and safety application models. Two benchmarks from the International Handbook of Evaluated Criticality Safety Benchmark Experiments and the MPC-32 dual purpose canister for spent nuclear fuel are used for analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

SAS PDF: pair distribution function analysis of nanoparticle assemblies from small-angle scattering data

SASPDF, a method for characterizing the structure of nanoparticle assemblies (NPAs), is presented. The method is an extension of the atomic pair distribution function (PDF) analysis to the small-angle scattering (SAS) regime. The PDFgetS3 software package for computing the PDF from SAS data is also presented. An application of the SASPDF method to characterize structures of representative NPA samples with different levels of structural order is then demonstrated. The SASPDF method quantitatively yields information such as structure, disorder and crystallite sizes of ordered NPA samples. The method was also used to successfully model the data from a disordered NPA sample. The SASPDF method offers the possibility of more quantitative characterizations of NPA structures for a wide class of samples.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Processed sap flow and fine-root trait data associated with summer drought responses in temperate trees in Lisle, Illinois, USA (2019–2021)

These data support the manuscript “Acquisitive root exploration strategies help maintain higher peak sap flux rates during summer drought, but more root biomass does not”. The dataset includes processed sap flow measurements and fine-root trait data collected between 2019 and 2021 from temperate monodominant tree plots established in the 1920s to 1930s ranging in size from 0.05 to 0.8 ha at The Morton Arboretum in Lisle, IL. Sap flow was measured with ICT sap flow sensors using the heat ratio method. Fine-root traits were measured from soil cores which includes specific root length (SRL), specific root area (SRA), diameter, biomass, and length for diameter classes ≤1 mm and ≤2 mm. The package contains comma separated value (CSV) data files and associated metadata that can be viewed and analyzed using common software such as spreadsheet programs, R, and Python. These data are used to investigate how variation in fine-root traits relate to tree water use and drought response during summer drought linking belowground root traits and aboveground physiological responses.

drought↗

An Intelligent Adaptable Monitoring Package. Final Report

The “Intelligent Adaptable Monitoring Package” project was a four-year effort that demonstrated the feasibility of integrated sensing packages at tidal and wave energy sites. Such integration is generally required by the breadth of sensors required to understand environmental effects at marine energy sites and the operational difficulty of deploying, maintaining, and recovering such sensors. Over the course of the project, the Adaptable Monitoring Package (AMP) was deployed in multiple settings, each corresponding to a project budget period: - Budget Period 1: Demonstration of cabled deployment at Pacific Northwest National Laboratory’s Marine Science Laboratory. The deployment highlighted AMP hardware endurance over a 4-month deployment in a tidally-dominated environment and laid the groundwork for machine learning algorithms to detect and classify targets present in active sonar data. - Budget Period 2: Demonstration of an autonomous deployment at PacWave South off the coast of Newport, Oregon. The deployment highlighted the stability of AMP hardware and software, with the autonomous package collecting data on a duty cycle over a 1.5-month deployment. - Budget Period 3: Demonstration of an autonomous deployment powered by a wave energy converter at the U.S. Navy’s Wave Energy Test Site. The deployment highlighted the potential of wave energy to power ocean observatories and led to the development of machine learning algorithms to detect and classify targets in optical camera data. In aggregate, this project’s greatest success was demonstrating the AMP’s flexibility in a range of deployment scenarios. Each budget period represented a “first of a kind” demonstration of integrated instrumentation – cabled AMP, autonomous AMP, wave-energy powered AMP – and each deployment helped to identify and set goals for the next. Further, despite the exploratory nature of these deployments, each one achieved high system up-time and proved that flexible integration of multiple sensors in a single package represents a viable strategy for marine energy environmental monitoring. The key lessons learned from the project are: - Without continuous power, either from a shore cable or in situ source, many of the benefits of integration are lost (If continuous power is not available, the ability to detect rare events is lost, as is the ability to minimize the risk of behavioral changes through adaptive sensing. However, even on a duty cycle, there is still value in being able to acquire synchronous data from multiple sensors.); and - Observations from a moving platform present substantially greater data processing challenges than those from stationary platforms. Finally, these deployments also demonstrate an important truth: successful integration alone does not guarantee that relevant data are collected. To grow the knowledge base about environmental interactions with marine energy converters, integrated systems, like the AMP, need to include the right sensor mix and connect the data pipelines to effective processing algorithms. These deployments establish a strong foundation for future collaborations with the environmental research community: not only to understand the environmental effects of marine energy, but also to improve our general ability to study life in the sea.

16 TIDAL AND WAVE POWER↗

TomocuPy – efficient GPU-based tomographic reconstruction with asynchronous data processing

Fast 3D data analysis and steering of a tomographic experiment by changing environmental conditions or acquisition parameters require fast, close to real-time, 3D reconstruction of large data volumes. Here a performance-optimized TomocuPy package is presented as a GPU alternative to the commonly used central processing unit (CPU) based TomoPy package for tomographic reconstruction. TomocuPy utilizes modern hardware capabilities to organize a 3D asynchronous reconstruction involving parallel read/write operations with storage drives, CPU–GPU data transfers, and GPU computations. In the asynchronous reconstruction, all the operations are timely overlapped to almost fully hide all data management time. Since most cameras work with less than 16-bit digital output, the memory usage and processing speed are furthermore optimized by using 16-bit floating-point arithmetic. As a result, 3D reconstruction with TomocuPy became 20–30 times faster than its multi-threaded CPU equivalent. Full reconstruction (including read/write operations and methods initialization) of a 2048 3 tomographic volume takes less than 7 s on a single Nvidia Tesla A100 and PCIe 4.0 NVMe SSD, and scales almost linearly increasing the data size. To simplify operation at synchrotron beamlines, TomocuPy provides an easy-to-use command-line interface. Efficacy of the package was demonstrated during a tomographic experiment on gas-hydrate formation in porous samples, where a steering option was implemented as a lens-changing mechanism for zooming to regions of interest.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Strength of tantalum to 276 GPa determined by two x-ray diffraction techniques using diamond anvil cells

Tantalum (Ta) is a metal that has useful properties that make it useful in extreme environments. It is therefore important to understand how Ta performs in such extreme conditions by accurately measuring its properties. In this work, the yield strength of tantalum has been measured at pressures up to 276 GPa using axial and radial x-ray diffraction (XRD) methods in diamond anvil cells (DAC). We measured strength using XRD in a radial DAC to 50 GPa, in an axial DAC to 60 GPa using diamonds with standard flat culets, and in a final experiment to 276 GPa using toroidal diamond anvils. The radial XRD data were refined using the Material Analysis Using Diffraction (MAUD) Rietveld software package to extract lattice strain and the yield strength. The axial data were refined using the General Structure Analysis System (GSAS) II and a linewidth method was used to calculate the yield strength. The yield strength measured near ambient pressure was found to be 0.5 GPa and increased with pressure up to 50 GPa, where the yield strength plateaued at a value of 2.4 GPa. At pressures above 60 GPa, the strength increased again to a maximum value of 9 GPa at the highest pressure of 276 GPa. Here, the data from the three experiments show good agreement between the methods and previously reported experimental data. This agreement illustrates the value of axial diffraction data for material strength determination and allows for measurements at multihundreds of GPa using toroidal DACs.

36 MATERIALS SCIENCE↗

Machine Learning Enabled Sensor Fusion for In-Situ Defect Detection in Laser Powder Bed Fusion

Laser Powder Bed Fusion (L-PBF) Additive Manufacturing (AM) is among the metal 3D printing technologies most broadly adopted by the manufacturing industry. The current industry qualification paradigm for critical-application L-PBF parts relies heavily on expensive non-destructive inspection techniques such as X-Ray Computed Tomography (XCT), which significantly limits the use-cases of L-PBF. In situ monitoring of the process promises a less expensive alternative to ex situ testing, but existing sensor technologies and data analysis techniques struggle to detect sub-surface flaws (e.g., porosity and cracking) on production-scale L-PBF printers. RTX Technologies Research Center (RTRC) has licensed ORNL’s Peregrine software package – a printer- and camera-agnostic data analytics tool designed specifically for detecting process anomalies using in situ data collected during powder bed printing. The goal of this project was to feed temporally rich, multi-modal sensor data, including visible light, integrated near infrared (NIR), and spatially mapped co-axial melt pool thermal emission data into Peregrine to enable detection of subsurface flaws. XCT data was used as ground truth training data to allow Peregrine’s deep learning algorithms to recognize anomalies in these complex data streams in both test artifacts and industrially relevant geometries. Completion of this program has seen the successful implementation of multi-modal, multi-layer sensor data footprints for training of machine learning models in Peregrine. Flaws detected in XCT data have been successfully detected directly from this in situ data footprint, and initial analyses of the in situ probability-of-detection has been conducted, showing performance levels commensurate with traditional non-destructive evaluation (NDE) methods. The in situ monitoring methodology was then applied to an industrially relevant component that was using post-build NDE, highlighting the utility of the proposed method for hard-to-inspect AM components. As a direct result of this program, two journal manuscripts [1], [2] have been published in Additive Manufacturing, with additional manuscripts planned following program completion.

36 MATERIALS SCIENCE↗

Data processing methods and data acquisition for samples larger than the field of view in parallel-beam tomography

Parallel-beam tomography systems at synchrotron facilities have limited field of view (FOV) determined by the available beam size and detector system coverage. Scanning the full size of samples bigger than the FOV requires various data acquisition schemes such as grid scan, 360-degree scan with offset center-of-rotation (COR), helical scan, or combinations of these schemes. Though straightforward to implement, these scanning techniques have not often been used due to the lack of software and methods to process such types of data in an easy and automated fashion. The ease of use and automation is critical at synchrotron facilities where using visual inspection in data processing steps such as image stitching, COR determination, or helical data conversion is impractical due to the large size of datasets. Here, we provide methods and their implementations in a Python package, named Algotom, for not only processing such data types but also with the highest quality possible. The efficiency and ease of use of these tools can help to extend applications of parallel-beam tomography systems.

36 MATERIALS SCIENCE↗

JHTDB-wind: a web-accessible large-eddy simulation database of a wind farm with virtual sensor querying

This paper introduces JHTDB-wind (https://turbulence.idies.jhu.edu/datasets/windfarms, last access: 11 November 2025), a publicly accessible database containing large-eddy simulation (LES) data from wind farms. Building on the framework of the Johns Hopkins Turbulence Database (JHTDB), which hosts direct numerical simulation (DNS) and some LES datasets of canonical turbulent flows, JHTDB-wind stores the 4D space–time history of the flow and provides users the ability to access and query the data via a web-based virtual sensor interface. The initial dataset comprises LES results from a large wind farm with 10×6 turbines, modeled using a filtered actuator line method, under conventionally neutral atmospheric conditions. These data comprise 1 h (hour) of flow field data (velocity, pressure, potential temperature deviation, subgrid-scale (SGS) eddy viscosity, and turbine forces, approximately 15 TB (terabytes) and wind turbine data – including both turbine-level operational quantities and blade-level aerodynamic quantities (approximately 1.3 TB) – stored in Zarr and Parquet formats, respectively. Data retrieval is facilitated by the giverny Python package, allowing remote users to query the database in Python or MATLAB (C and Fortran support are available for flow field data). This paper details the simulation setup and demonstrates data access through examples that analyze wind farm flow structures and turbine performance. The framework is extensible to future datasets, including the JHTDB-wind diurnal cycle simulation analyzed in Xiao et al. (2025).

17 WIND ENERGY↗

Systems Analysis and Optimization of Circular PET Packaging Supply Chains in the United States: Environmental and Socioeconomic Impacts

Many actions are underway at global, national, and local levels to address the plastic waste problem and transition toward a circular economy of plastics. Studies evaluating environmental and socioeconomic impacts of such a transition are lacking. Here, the purpose of this study is to conduct a national systems analysis of polyethylene terephthalate (PET) packaging supply chains in the United States. Material flow data was combined with environmental and socioeconomic indicators to evaluate and compare the sustainability of the linear PET packaging supply chain, current (2019) supply chain, and possible future circular supply chain options in the United States. Environmentally optimal circular US PET packaging material flows showed 31% and 38% savings of GHG emissions and energy demand, respectively, with a circularity of 77% when compared with a linear supply chain. Additionally, the environmentally optimal system showed higher employment (29%) and wages (31%) than a linear system, but with a 5% decrease in revenue generation. A socioeconomically optimal circular PET supply chain showed increased employment (by 52%), wages (by 67%), and revenues (by 1%), with a circularity of 59% when compared with the linear system. However, it showed 14% higher GHG emissions than a linear system, indicating a trade-off between environmentally and socioeconomically optimal circular PET packaging systems. Overall, linear-to-circular material flow transition may not necessarily lead to increased revenues and decreased environmental impacts of the entire system, but it does benefit society due to increased employment and wages. Future systems analysis work should focus on improving data quality for environmental and socioeconomic dimensions.

PET↗

IsoMatchMS : Open-Source Software for Automated Annotation and Visualization of High Resolution MALDI-MS Spectra

Due to its speed, accuracy, and adaptability to various sample types, matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) has become a popular method to identify molecular isotope profiles from biological samples. Often MALDI-MS data do not include tandem MS fragmentation data, and thus the identification of compounds in samples requires external databases so that the accurate mass of detected signals can be matched to known molecular compounds. Most relevant MALDI-MS software tools developed to confirm compound identifications are focused on small molecules (e.g., metabolites, lipids) and cannot be easily adapted to protein data due to their more complex isotopic distributions. Here, we present an R package called IsoMatchMS for the automated annotation of MALDI-MS data for multiple datatypes: intact proteins, peptides, and glycans. This tool accepts already derived molecular formulas or, for proteomics applications, can derive molecular formulas from a list of input peptides or proteins including proteins with post-translational modifications. In conclusion, visualization of all matched isotopic profiles is provided in a highly accessible HTML format called a trelliscope display, which allows users to filter and sort by several parameters such as match scores and the number of peaks matched. IsoMatchMS simplifies the annotation and visualization of MALDI-MS data for downstream analyses.

47 OTHER INSTRUMENTATION↗

Whole Energy Homes

This repository contains analysis workflows, associated python packages, and documentation of the Whole Energy Homes study. A reproducible Snakemake workflow for data processing, feature extraction, and modeling using the weh python package. Built with Copier from the able-workflow-copier template.

Pathak, Maharshi [Northeastern Univ., Boston, MA (↗

MCNP6.3 Code and Nuclear Data Installation Guide [Slides]

This presentation discusses the MCNP6.3 release package and examines how it offers more MCNP6-specific executables and options available than ever before. It also discusses the installer and that it streamlines the MCNP6.3 installation and automatically downloads all production nuclear data and generates xsdir files for the user. Additionally, the nd_manager is also discussed regarding how it allows the LANL Nuclear Data and Monte Carlo teams to work and distribute their products independently. It also allows updates, fixes (errata), and newly released data to be made available in a much faster timescale than ever before.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

RadSim: Math, Utility & RTK

This package includes three parts, (1) gov.llnl.math, (2)gov.llnl.utility and (3)gov.llnl.rtk, which are utilized in the development of Radiation Detector Simulator (RadSim) project. RadSim is being developed to provide the capability to: (1) simulate radiation source emissions, (2) interpolate results from radiation transport tools into a common format to prepare incident flux, and (3) model radiation detector response to rapidly produce synthetic radiation measurement templates. RadSim is targeted for open-source release, which will enable researchers and industry partners to model gamma-ray detectors response to simulated flux from the transport tool of their choice. The techniques and implementation will be entirely transparent, which will allow for improvements and boutique modifications by future researchers beyond the lifespan of this specific project. The first tool of the package, gov.llnl.math, includes classes and functions to define and perform basic math operations. Some of the example features available in the package include defining statistical distributions and performing algebra and matrix operations, all of which are already accessible on publicly available software packages such as MATLAB and ROOT. The second package gov.llnl.utility includes tools commonly used to enable optimization and readability of various data structures such as Java lists and external xml files. Lastly, the gov.llnl.rtk package includes classes and functions to implement methods commonly used in radiation physics, such as data structures to represent and characterize photon spectra and tools to apply well-defined and published methods to calibrate a given spectra.

Cheung, Hoi Sing↗

Assessment of Existing Transportation Packages for Use with HALEU

Commercial light water reactor operators and fuel vendors in the United States are pursuing changes to fuel that include increased 235 U enrichment. Economic studies generally anticipate maximum near-term fuel assembly designs with up to 8 wt.% 235 U. Many next-generation nuclear reactor designs require high-assay low-enriched uranium (HALEU) (19.75 wt.% > 235 U > 5 wt.%) fuel. One necessary element for the commercial-scale use of HALEU is the ability to safely transport large quantities of enriched fuel material in multiple forms. However, there is uncertainty as to whether subcriticality requirements can be satisfied with existing package designs and whether existing critical benchmark experiment data are sufficient to support criticality safety code validation for HALEU transportation applications. This study assesses the potential to use currently licensed transportation packages for the transportation of increased enrichment unirradiated U fuel forms. The assessment uses selected package designs that represent the five categories of fuel form-boiling water reactor pins and assemblies, pressurized water reactor pins and assemblies, UF 6 , U-metal and tristructural isotropic (TRISO) particles, and UO 2 pellets or powder-and focuses on demonstrating subcriticality and identifying benchmark critical experiments appropriate for use in criticality computer code validation. Key quantities of interest that relate to subcriticality are limiting conditions (e.g., optimum moderation), package or package array k eff , package capacity, and package transportation array size. The SCALE TSUNAMI-3D and TSUNAMI Indices and Parameters codes are used for sensitivity and uncertainty calculations and for identification of candidate critical benchmark experiments for code validation. The primary metric for identifying candidate benchmarks is the similarity coefficient, c k . For each fuel form category, a representative package is evaluated. Results provided for each package evaluation include enrichment and packaging limits (e.g., maximum transportation array size as a function of enrichment) and benchmark critical experiment similarity coefficients. Results indicate that there are viable means for increasing enrichments into the HALEU range across the spectrum of fuel forms with differing increase amounts available for different packages. Sources of subcriticality margin to offset increased enrichment reactivity include reduced transportation array size, reduced fissile mass, burnable absorber credit, and safety analysis margin harvesting. For all packages except the DN-30, numerous critical benchmark experiment candidates for validation were identified.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗