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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 OSTI2026

Livewire User Guide

The Livewire Data Platform houses a catalog of transportation- and mobility-related project data, as well as a publications database, making it easy to search and share data. It allows transportation researchers, industry, and academic partners to increase the visibility of their projects within the research community, securely share and preserve data, and leverage datasets from other projects. Public data on Livewire are open to anyone with a Livewire account. This guide will help Livewire users understand how to store project data as a data steward, as well as access data as a data consumer.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Implementation and verification of a user-defined element (UEL) for coupled thermal-hydraulic-mechanical-chemical (THMC) processes in saturated geological media

Efficient and accurate modeling of the coupled thermal-hydraulic-mechanical-chemical (THMC) processes in various rock formations is indispensable for designing energy geo-structures such as underground repositories for high-level nuclear wastes. Here, this work focuses on developing and verifying an implicit finite element solver for generic coupled THMC problems in geological settings. Starting from the mass, momentum, and energy balance laws, a specialized set of governing equations and a thermoporoelastic constitutive model is derived. This system is then solved by an implicit finite element (FE) scheme. Specifically, the residuals and the Jacobians are scripted in a user-defined element (UEL) subroutine which is then combined with the general-purpose FE software Abaqus Standard to solve initial-boundary value problems. Considering the complexity of the system, the UEL development follows a stepwise manner by first solving the coupled hydraulic-mechanical (HM) and thermal-hydraulic-mechanical (THM) equations before moving on to the full THMC problem. Each implementation step consists of at least one verification test by comparing computed results with closed-form analytical solutions to ensure that the various coupling effects are correctly realized. To demonstrate the robustness of the algorithm and to validate the UEL, a three-dimensional case study is performed with reference to the in-situ heating test of ATLAS at Belgium in 1980s. A hypothetical radionuclide leakage event is then simulated by activating the chemical-concentration degree of freedom and prescribing a constant high concentration at the heater's surface. The model predicts a limited contaminated regime after six years considering both diffusion and advection effects on species transport.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Selecting a near-optimal design for multiple criteria with improved robustness to different user priorities

In a decision-making process, relying on only one objective can often lead to oversimplified decisions that ignore important considerations. Incorporating multiple, and likely competing, objectives is critical for balancing trade-offs on different aspects of performance. When multiple objectives are considered, it is often hard to make a precise decision on how to weight the different objectives when combining their performance for ranking and selecting designs. We show that there are situations when selecting a design with near-optimality for a broad range of weight combinations of the criteria is a better test selection strategy compared with choosing a design that is strictly optimal under very restricted conditions. Here, we propose a new design selection strategy that identifies several top-ranked solutions across broad weight combinations using layered Pareto fronts and then selects the final design that offers the best robustness to different user priorities. This method involves identifying multiple leading solutions based on the primary objectives and comparing the alternatives using secondary objectives to make the final decision. We focus on the selection of screening designs because they are widely used both in industrial research, development, and operational testing. The method is illustrated with an example of selecting a single design from a catalog of designs of a fixed size. However, the method can be adapted to more general designed experiment selection problems that involve searching through a large design space.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Advanced data science toolkit for non-data scientists – A user guide

Emerging modern data analytics attracts much attention in materials research and shows great potential for enabling data-driven design. Data populated from the high-throughput CALPHAD approach enables researchers to better understand underlying mechanisms and to facilitate novel hypotheses generation, but the increasing volume of data makes the analysis extremely challenging. Here in this paper, we introduce an easy-to-use, versatile, and open-source data analytics frontend, ASCENDS (Advanced data SCiENce toolkit for Non-Data Scientists), designed with the intent of accelerating data-driven materials research and development. The toolkit is also of value beyond materials science as it can analyze the correlation between input features and target values, train machine learning models, and make predictions from the trained surrogate models of any scientific dataset. Various algorithms implemented in ASCENDS allow users performing quantified correlation analyses and supervised machine learning to explore any datasets of interest without extensive computing and data science background. The detailed usage of ASCENDS is introduced with an example of experimental high-temperature alloy data.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

HydroEcoLSTM: A Python package with graphical user interface for hydro-ecological modeling with long short-term memory neural network

Machine learning (ML) is emerging as a promising tool for modeling hydro-ecological processes due to the increasing availability of large environmental data. However, the use of ML requires sufficient programming knowledge due to a lack of a graphical user interface (GUI). In this study, we introduced a GUI package, named HydroEcoLSTM, with the long short-term memory network (LSTM) as the core model, that allows non-ML experts to utilize their domain knowledge to construct complex ML models. We demonstrated the functionalities of HydroEcoLSTM with two practical examples, including (1) predictions of streamflow in both gauged and ungauged catchments and (2) predictions of multiple outputs (i.e., streamflow and isotope transport from two catchments). The simulation results obtained in both case experiments are satisfactory. In the first example, the average Nash–Sutcliffe Efficiency (NSE) for streamflow simulation during the testing period is 0.79 while the application of the trained model in two assumed ungauged catchments also achieves the average NSE of 0.68. In the second example, the average NSE for streamflow and instream isotope simulation during the testing period is 0.71. Ultimately, applications of HydroEcoLSTM with real-world examples demonstrate its potential use for practical applications and research without requiring extensive coding skills.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Bayesian Optimization for Anything (BOA): An open-source framework for accessible, user-friendly Bayesian optimization

We introduce Bayesian Optimization for Anything (BOA), a high-level Bayesian Optimization (BO) framework and model wrapping toolkit, which presents a novel approach to simplifying BO, with the goal of making it more accessible and user-friendly, particularly for those with limited expertise in the field. BOA addresses common barriers in implementing BO, focusing on ease of use, reducing the need for deep domain knowledge, and cutting down on extensive coding requirements. A notable feature of BOA is its language-agnostic architecture, which facilitates broader application in various fields and to a wider audience. We showcase BOA's application through three examples: a high-dimensional optimization with parameters of the SWAT+ watershed model, a highly parallelized optimization of this intrinsically non-parallel model, and a multi-objective optimization of the FETCH Tree-Crown Hydrodynamics model. Furthermore, these test cases illustrate BOA's effectiveness in addressing complex optimization challenges in diverse scenarios.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Exploring the effectiveness of a back-supporting exosuit: Trunk muscle activity and user experience in controlled and real-world shoveling scenarios

Introduction: This study evaluates the effectiveness of a passive wearable exosuit (HeroWear Apex) in reducing lumbar muscle effort while shoveling. Method: Two experiments were conducted, involving: (1) moving calibrated sandbags at a predefined pace in a laboratory, and (2) moving loose dirt in an in-field setting. Studies were designed to emulate real-world shoveling conditions at Department of Energy - Environmental Management sites. Muscle activity of the lumbar and oblique muscles was analyzed, along with user perceptions. Due to the asymmetric nature of shoveling, analysis of muscle activity was split between the weighted and unweighted sides, with the weighted side being defined as the side of the body closest to the head of the shovel in a neutral posture. Results: While donning the device, both experiments showed a significant decrease in muscle activity for at least one lumbar muscle on the weighted side. Participants rated the device with a high usability score, and perceived exertion ratings were significantly lower while wearing the exosuit. While opinions varied regarding the device’s helpfulness, participants felt the device was comfortable and did not hinder motion during the task. Practical applications: The reduction in back muscle activity associated with wearing the exosuit has the potential to reduce muscle fatigue resulting from repetitive motions.

Exoskeleton↗
DOE OSTI2018

An application of the Analytic Hierarchy Process for prioritizing user preferences in the design of a Home Energy Management System

Most demand response programs focus primarily on commercial and industrial loads. The sheer number of decision-influencing variables combined with a lack of a comprehensive understanding of human behavior make it difficult to develop response programs that encourage greater residential consumer participation. This paper presents a multi-criteria decision making approach using actual survey data for identifying user preferences. The novelty of the work is in considering functionality, cost, and carbon emissions for a given set of home appliances toward energy management. The paper explains the design methodologies used to prioritize the preferences from 1023 survey participants. Furthermore, the results are expected to inform the design of Home Energy Management Systems (HEMS) for participating in demand response programs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

DEIMoS GUI: An Open-Source User Interface for a High-Dimensional Mass Spectrometry Data Processing Tool

In this paper, we report the creation of a graphical user interface (GUI) for the Data Extraction for Integrated Multidimensional Spectrometry (DEIMoS) tool. DEIMoS is a Python package to process data from high-dimensional mass spectrometry measurements. It is divided into several modules, each representing a data processing step, such as peak detection, alignment, and tandem mass spectra extraction and deconvolution. The inputs for and outputs from DEIMoS can include millions of N-dimensional data points, which can be challenging to visualize in a way that is interactive, informative, and responsive. Here, we used the HoloViz Python data stack, including DataShader and Param, to create an interactive visualization of mass spectrometry data. We believe the GUI will increase the accessibility of DEIMoS, and the visualization methods could be useful for other open-source mass spectrometry tools.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

The CP-PAW Code Package for First-Principles Calculations from a User’s Perspective

CP-PAW is a combined electronic structure and ab initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests, the CP-PAW code unifies the all-electron projector augmented-wave (PAW) method with the Car–Parrinello (CP) approach to determine not only the electronic and nuclear ground states of condensed matter but also to study their properties and dynamics. In addition to briefly outlining the underlying theory, the focus will be on the unique aspects of CP-PAW and how to correctly employ them as a user. How to install CP-PAW using the new build system will also be briefly mentioned.

Blöchl, Peter E [Institute for Theoretical Physic↗
DOE OSTI2021

PSpecteR: A User-Friendly and Interactive Application for Visualizing Top-Down and Bottom-Up Proteomics Data in R

Visual examination of mass spectrometry data is necessary to assess data quality and to facilitate data exploration. Graphics provide the means to evaluate spectral properties, test alternative peptide/protein sequence matches, prepare annotated spectra for publication, and fine-tune parameters during wet lab procedures. Visual inspection of MS data is hindered by proprietary proteomics visualization software designed for particular workflows and academic software that lack visualization tools. We built PSpecteR, an open-source and interactive R Shiny web application to address these issues, with support for several steps of proteomics data processing, including: reading various mass spectrometry files, running open-source database search tools, labelling spectra with fragmentation patterns, testing post-translational modifications, plotting where identified fragments map to reference sequences, and visualizing algorithmic output and metadata. All figures, tables, and spectra are exportable within one easy-to-use graphical user interface. Our current software provides a flexible and modern R framework to support fast implementation of additional features. The open source code is readily available (https://github.com/EMSL-Computing/PSpecteR), and a PSpecteR Docker container (https://hub.docker.com/r/emslcomputing) is available for easy local installation.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2023

Navigating the Expansive Landscapes of Soft Materials: A User Guide for High-Throughput Workflows

Synthetic polymers are highly customizable with tailored structures and functionality, yet this versatility generates challenges in the design of advanced materials due to the size and complexity of the design space. Thus, exploration and optimization of polymer properties using combinatorial libraries has become increasingly common, which requires careful selection of synthetic strategies, characterization techniques, and rapid processing workflows to obtain fundamental principles from these large data sets. Herein, we provide guidelines for strategic design of macromolecule libraries and workflows to efficiently navigate these high-dimensional design spaces. We describe synthetic methods for multiple library sizes and structures as well as characterization methods to rapidly generate data sets, including tools that can be adapted from biological workflows. We further highlight relevant insights from statistics and machine learning to aid in data featurization, representation, and analysis. This Perspective acts as a “user guide” for researchers interested in leveraging high-throughput screening toward the design of multifunctional polymers and predictive modeling of structure–property relationships in soft materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Mitigation scenarios must cater to new users

Climate change mitigation scenarios are being utilized by an ever-wider user base, including companies and financial institutions. Increased collaboration between scenario producers and these new communities will be mutually beneficial, educating companies and investors on climate risks while helping to ground climate science in practical real-world needs.

finance, scenarios, TCFD↗
DOE OSTI2019

Storage events: distributed users, federation and beyond

For federated storage to work well, some knowledge from each storage system must exist outside that system, regardless of the use case. This is needed to allow coordinated activity; e.g., executing analysis jobs on worker nodes with good accessibility to the data.Currently, this is achieved by clients notifying central services of activity; e.g., a client notifies a replica catalogue after an upload. Unfortunately, this forces end users to use bespoke clients. It also forces clients to wait for asynchronous activities to finish.dCache provides an alternative approach: storage events. In this approach the storage systems (rather than the clients) become the coordinating service, notifying interested parties of key events.At DESY, we are investigating storage events along with Apache OpenWhisk and Kubernetes to build a "serverless" cloud, similar to AWS Lambda or Google Cloud Functions, for photon science use cases.Storage events are more generally useful: catalogues are notified whenever data is uploaded or delete, tape becomes more efficient because analysis can start immediately after the data is on disk, caches can be "smart" fetching new datasets preemptively.In this paper we will present work within dCache to support a new event-based interface, with which these and other use cases become more efficient.

Millar, A.Paul↗
DOE OSTI2018

Cross section covariances: a user perspective

This paper makes a brief historical review, from the user point of view, of the impact of the different covariance data made available during this period, then look at today current situation in the different evaluated files, using practical examples. In particular, the performance, in terms of C/E, of two of the most recent and reliable evaluate files, CIELO and CIELO-2, is presented for a set of selected integral experiments. Moreover, this performance is compared for consistency against the uncertainty computed with two of the current most used covariance data (COMMARA-2.0 and COMACV1). A limited number of comparisons are also shown relative to the JENDL-4 data. Of specific interest is the observed difference due separately to the diagonal and off-diagonal (correlations) contributions. Finally, some perspective and future needs are discussed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Note: Fabrication of a fast-response and user-friendly environmental chamber for atomic force microscopes

The atomic force microscope is one of the most widespread tools in science, but many suppliers do not provide a competitive solution to make experiments in controlled atmospheres. Here, we provide a solution to this problem by fabricating a fast-response and user-friendly environmental chamber. We corroborate the correct functioning of the chamber by studying the formation of local anodic oxidation on a silicon sample (biased under opposite polarities), an effect that can be suppressed by measuring in a dry nitrogen atmosphere. The usefulness of this chamber goes beyond the example here presented, and it could be used in many other fields of science, including physics, mechanics, microelectronics, nanotechnology, medicine, and biology.

36 MATERIALS SCIENCE↗
DOE OSTI2016

RAY-UI: A powerful and extensible user interface for RAY

The RAY-UI project started as a proof-of-concept for an interactive and graphical user interface (UI) for the well-known ray tracing software RAY [1]. In the meantime, it has evolved into a powerful enhanced version of RAY that will serve as the platform for future development and improvement of associated tools. The software as of today supports nearly all sophisticated simulation features of RAY. Furthermore, it delivers very significant usability and work efficiency improvements. Beamline elements can be quickly added or removed in the interactive sequence view. Parameters of any selected element can be accessed directly and in arbitrary order. With a single click, parameter changes can be tested and new simulation results can be obtained. All analysis results can be explored interactively right after ray tracing by means of powerful integrated image viewing and graphing tools. Unlimited image planes can be positioned anywhere in the beamline, and bundles of image planes can be created for moving the plane along the beam to identify the focus position with live updates of the simulated results. In addition to showing the features and workflow of RAY-UI, we will give an overview of the underlying software architecture as well as examples for use and an outlook for future developments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗