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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Trusted Simulation: Considering Model Quality in the Context of User Trust

A high‐quality simulation model should help its users to easily and appropriately calibrate their trust in the model. Traditional evaluation metrics such as validation and robustness are necessary but insufficient for this task. Trust calibration depends on factors like the model's transparency, applicability to intended use, usability, reputation, and consideration of potential bias. This article proposes a framework for designing and evaluating system dynamics models by considering factors that contribute to the proper calibration of user trust. This framework takes inspiration from trusted artificial intelligence, broadening our traditional concept of model quality and explicitly focusing on what users need to consider a model trustworthy and to understand the model's relevance to its intended purpose. The trusted simulation framework can improve our integration of model quality activities throughout the modeling process, leading to more impactful and better‐targeted model design, development, and evaluation.

Naugle, Asmeret Bier [Sandia National Laboratories↗
DOE OSTI2025

NEML2: An efficient and modular multiphysics constitutive modeling library for hybrid computing environments

This paper presents NEML2, an open-source, high-performance library developed for constitutive material modeling, designed to support the flexible and modular development of models for complex material behavior. Building on the foundational structure of its predecessor, NEML, the NEML2 library introduces significant improvements, including enhanced vectorization, automatic differentiation, and seamless integration with PyTorch, facilitating the application of machine learning techniques in material simulations. NEML2 provides a C++ backend with Python bindings, enabling users to create custom material models that can be executed efficiently on both CPU and GPU platforms. The library also supports coupling with Multiphysics simulation frameworks like MOOSE, making it suitable for realistic simulations involving coupled physical processes. Rigorous quality assurance through unit and regression testing ensures the reliability of results, while the extensible, user-friendly design encourages collaboration and reproducibility across the scientific community. This paper provides an overview of NEML2’s architecture, core features, and applications, highlighting its impact on accelerating material qualification and advancing computational methods in materials science.

GPU↗
DOE OSTI2022

Machine learning for design principles for single atom catalysts towards electrochemical reactions

Machine learning (ML) integrated density functional theory (DFT) calculations have recently been used to accelerate the design and discovery of heterogeneous catalysts such as single atom catalysts (SACs) through the establishment of deep structure–activity relationships. Here, this review provides recent progress in the ML-aided rational design of heterogeneous catalysts with the focus on SACs in terms of structure–activity relationships, feature importance analysis, high-throughput screening, stability, and metal–support interactions for electrochemistry. Support vector machine (SVM), random forest regression (RFR), and deep neural networks (DNN) along with atomic properties are mainly used for the design of SACs. The ML results have shown that the number of electrons in the d orbital, oxide formation enthalpy, ionization energy, Bader charge, d-band center, and enthalpy of vaporization are mainly the most important parameters for the defining of the structure–activity relationships for electrochemistry. However, the black-box nature of ML techniques occasionally makes a physical interpretation of descriptors, such as the Bader charge, d-band center, and enthalpy of vaporization, non-trivial. At the current stage, ML application is limited by the lack of a large and high-quality database. Future prospects for the development of a large database and a generalized ML algorithm for SAC design are discussed to give insights for further studies in this field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Assessment of Survey Results from Advanced Reactor Industry Domain Experts on Nonlinear Soil-Structure Interaction Analysis Software Verification and Validation

The seismic load case has a significant impact on the design and cost of nuclear power plants. Given the need to substantially reduce cost, advanced reactor designers are looking to leverage numerical tools that enable seismic analysis of an integrated vessel/support/structure/soil system. Modern nonlinear analysis tools provide a solution, capturing dynamic coupling between components (including soil-structure interaction (SSI)) concurrent with nonlinear behavior in one or more parts of the system. Although these methods have a rich history of technical development and implementation, software quality assurance (SQA) following nuclear industry standards remains a significant burden for those wishing to adopt such methods for advanced reactor design and licensing. To reduce the SQA burden, this project will develop the guidance for SQA verification and validation (V&V) of coupled nonlinear SSI analysis tools, to include a test matrix of software features and test problems to support commercial grade dedication (CGD). The guidance is intended to be technology-neutral: supporting designers of all advanced reactors. To maximize the value of the project to reactor designers, the project team performed focused surveys of and interviews with advanced reactor designers. Additionally, the project surveyed members of the broader industry involved in reactor design and licensing. The aggregated industry feedback consists of written survey responses, live polling responses, focused interviews, and informal feedback provided after outreach presentations, collectively referred to as “survey results”. Herein, the survey results are reported, reviewed, and assessed to inform follow-on project activities. The survey results confirmed the familiarity of the industry with the coupled nonlinear SSI analysis. They also affirm the project need based upon the expressed intent to (1) incorporate nonlinear features and (2) pursue the coupled nonlinear SSI analysis to reduce seismic demands and construction costs. All reactor designers indicated their intent to incorporate two or more nonlinear features, and all reactor designer respondents opined that the coupled nonlinear SSI analysis would allow for the optimization of the reactor design and construction. However, the programmatic challenges, whether real or perceived, present a significant barrier to reactor designers. The barrier most commonly identified by the reactor designer population was regulatory risk, with 70% citing this as a reason not to pursue the approach. The perceived regulatory risk identified by the reactor designers underscores the importance of regulator engagement and dialogue in this project. Additionally, half of the reactor designers identified cost and lack of guidance as a deterrent. The survey results also provide insights to tailor specific aspects of the guidance document and test matrix. The project plans to prepare both a formal referenceable guidance document and a collaborative, web-based test matrix and problem set. The project will focus on more complete test problem definitions for the prioritized nonlinear features over shallower problem descriptions for a larger set of features. The nonlinearities prioritized as high based upon survey feedback include fluid-structure interaction and seismic isolation and energy dissipation devices. The nonlinearities prioritized as intermediate include nonlinear geomaterials, nonlinear concrete, nonlinear steel, and interface/contact nonlinearity. Deep embedment and the associated nonlinear phenomena are assigned the lowest priority based upon survey feedback.

42 ENGINEERING↗
DOE OSTI2021

cuZ-Checker: A GPU-Based Ultra-Fast Assessment System for Lossy Compressions

Lossy compression is becoming an indispensable technique for the success of today's extreme-scale high-performance computing projects that produce vast volumes of data during scientific simulations or instrument data acquisitions. Comprehensively understanding the compression quality and performance of different lossy compressors is critical to selecting the best-fit compressors and using them properly and efficiently in practice. A few lossy compression assessment tools (e.g., Z-checker) have been developed, but none of them support the execution in a GPU environment. This is a significant gap because many recent extreme-scale applications and lossy compressors (e.g., cuSZ) can run entirely within GPUs. In this work, we develop an efficient lossy compression measuring system (called cuZ-Checker) on the GPU platform, which aims to perform the lossy compression quality and performance assessment completely within the GPU environment. Our contribution is threefold. (1) We develop a novel GPU-based lossy compression measuring framework using a computation pattern-based design approach. This approach classifies the computing-intensive metrics into three categories based on their patterns which creates large opportunities for kernel fusion and data reuse. (2) For each pattern in cuZ-Checker, we develop a CUDA kernel and provide fine-grained optimizations to boost its performance. (3) We thoroughly evaluate our cuZ-checker on a V100 GPU using four real-world scientific application datasets. Experiments show that cuZ-Checker can significantly accelerate the overall lossy compression assessment performance by 23X similar to 31X compared with the OpenMP-based multithreading CPU performance. To the best of our knowledge, this is the first lossy compression measuring system designed for GPU devices.

GPU↗
DOE OSTI2023

The Effect of Laser Cutting Heuristic Presentation Modality on Design Learning

Abstract The goal of this work is to study the way student designers use heuristics to effectively design for laser-cut manufacturing methods. With the recent advent of academic makerspaces, digital fabrication tools like laser cutters are relatively new additions to the classroom. Therefore, there is a gap in formal education or training on these tools, and students can find it challenging to design effectively for them. A study was performed to investigate the way students apply heuristics to redesign laser-cut assemblies when received in different modalities. All participants were given an identical lecture on laser cutting heuristics. Then, a redesign problem was presented to students, and three different experimental groups were given the heuristics in different modalities: Text-Only, text with Visual aids, and text with Tactile aids. The novelty and quality of each of the resulting redesigns were evaluated. It was hypothesized that participants would have more difficulty interpreting and applying the Text-Only heuristics, lowering the quality of their redesigned solutions relative to the other two conditions. It was also hypothesized that participants would experience fixation caused by interacting with the tactile aids, leading to the lower novelty of their redesigned solutions relative to the other two conditions. Results showed that modality played a significant role in participants’ feelings of self-efficacy after the intervention, as well as in their understanding of laser cutter design skills when responding to quiz-style questions. However, analysis of novelty and quality showed little significant impact of the intervention and varying modalities on participants’ designs.

Engineering↗
DOE OSTI2020

Thermal Hydraulic Experimental Test Article (FY2020 Status Report)

The Thermal Hydraulic Experimental Test Article (THETA) is a facility that will be used to develop sodium components and instrumentation as well as acquire experimental data for validation of reactor thermal hydraulic and safety analysis codes. The facility will simulate nominal conditions as well as protected/unprotected loss of flow accidents in a sodium-cooled fast reactor (SFR). High fidelity distributed temperature profiles of the developed flow field will be acquired with Rayleigh backscatter based optical fiber temperature sensors. The facility is being designed in partnership with systems code experts to tailor the experiment to ensure the most relevant and highest quality data for code validation. THETA is comprised of a traditional primary and secondary system. The primary system is submerged in the pool of sodium and consists of a pump, electrically heated core, intermediate heat exchanger, and connected piping and thermal barriers (redan). The secondary system, located outside of the sodium pool, consists of a pump, sodium to air heat exchanger, and connected piping and valves. Figure 1 illustrates the main components of the primary system. THETA will be installed in the Mechanisms Engineering Test Loop (METL) with the primary system in the 28 inch Test Vessel #4, Figure 2. The design work for the facility has been completed. Since the FY19 THETA status report, the THETA primary system components have been assembled and tested using de-ionized water. Some results of this testing at select Richardson and Reynolds numbers are included herein. The custom THETA sodium flowmeter (permanent magnet submersible sodium flowmeter) has been built and calibrated using sodium in an auxiliary facility against a NIST traceable vortex shedder type flowmeter. The permanent magnet flowmeter showed excellent performance, following the theoretical equation for measured voltage quite well, with an error < 3.5% at flow rates ranging from 3-24 GPM at temperatures up to 400 °C. The secondary sodium system for heat rejection from intermediate heat exchanger has been analyzed according to ASME code. All secondary side piping, fittings and a U-stamped air-to-sodium heat exchanger have been procured.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Thermal Hydraulic Experimental Test Article - Status Report FY20 Q2

The Thermal Hydraulic Experimental Test Article (THETA) is a facility that will be used to develop sodium components and instrumentation as well as acquire experimental data for validation of reactor thermal hydraulic and safety analysis codes. The facility will simulate nominal conditions as well as protected/unprotected loss of flow accidents in a sodium-cooled fast reactor (SFR). High fidelity distributed temperature profiles of the developed flow field will be acquired with Rayleigh backscatter based optical fiber temperature sensors. The facility is being designed in partnership with systems code experts to tailor the experiment to ensure the most relevant and highest quality data for code validation. THETA is comprised of a traditional primary and secondary system. The primary system is submerged in the pool of sodium and consists of a pump, electrically heated core, intermediate heat exchanger, and connected piping and thermal barriers (like a redan). The secondary system, located outside of the sodium pool, consists of a pump, sodium to air heat exchanger, and connected piping and valves. Figure 1 illustrates the main components of the primary system. THETA will be installed in the Mechanisms Engineering Test Loop (METL) with the primary system in the 28 inch Test Vessel #4, Figure 2. The design work for the facility has been completed, most primary component have been fabricated, primary components are being assembled in preparation for initial testing, and procurement is continuing with the secondary system components. Since the FY19 THETA status report, The THETA primary system components are at Argonne National Laboratory (ANL) and have been dry assembled. The secondary sodium system for heat rejection from intermediate heat exchanger has all been analyzed according to ASME code. All secondary side piping, fittings and a U-stamped air-to-sodium heat exchanger has been procured.

42 ENGINEERING↗
DOE OSTI2020

Biomass Production with Conservation Practices for Two Iowa Watersheds

Hydrologic modeling was used to estimate potential changes in nutrients, suspended sediment, and streamflow in various biomass production scenarios with conservation practices under different landscape designs. Two major corn and soybean croplands were selected for study: the South Fork of the Iowa River watershed and the headwater of the Raccoon River watershed. A physically based model, the Soil and Water Assessment Tool, was used to simulate hydrology and water quality under different scenarios with conservation practices and biomass production. Scenarios are based on conservation practices and biomass production; riparian buffer (RB), saturated buffer, and grassed waterways; various stover harvest rates of 30%, 45%, and 70% with and without winter cover crops; and conversion of marginal land to switchgrass. Conservation practices and landscape design with different biomass feedstocks were shown to significantly improve water quality while supporting sustainable biomass production. Model results for nitrogen, phosphorus, and suspended sediments were analyzed temporally at spatial scales that varied from hydrologic response units to the entire watershed. With conservation practices, water quality could potentially improve by reducing nitrogen loads by up to 20%–30% (stover harvest with cover crop), phosphorus loads by 20%–40% (RB), and sediment loads by 30%–70% (stover harvest with cover crop and RB).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A universal all-solid synthesis for high throughput production of halide perovskite

Abstract Halide perovskites show ubiquitous presences in growing fields at both fundamental and applied levels. Discovery, investigation, and application of innovative perovskites are heavily dependent on the synthetic methodology in terms of time-/yield-/effort-/energy- efficiency. Conventional wet chemistry method provides the easiness for growing thin film samples, but represents as an inefficient way for bulk crystal synthesis. To overcome these, here we report a universal solid state-based route for synthesizing high-quality perovskites, by means of simultaneously applying both electric and mechanical stress fields during the synthesis, i.e., the electrical and mechanical field-assisted sintering technique. We employ various perovskite compositions and arbitrary geometric designs for demonstration in this report, and establish such synthetic route with uniqueness of ultrahigh yield, fast processing and solvent-free nature, along with bulk products of exceptional quality approaching to single crystals. We exemplify the applications of the as-synthesized perovskites in photodetection and thermoelectric as well as other potentials to open extra chapters for future technical development.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effects of submerged macrophytes (Elodea nuttallii) on water quality and microbial communities of largemouth bass (Micropterus salmoides) ponds

Traditional aquaculture ponds are one of the most vulnerable ecosystems; thus, ecological aquaculture is increasingly valued for its beneficial ecological properties and ecosystem services. However, little is known about ecological aquaculture of largemouth bass with submerged vegetation. Here, we designed three ecological ponds of cultured largemouth bass with submerged macrophytes (the EM group) and three ponds with traditional aquaculture (the M group) to reveal the response of water quality, and phytoplankton and bacterial communities, to submerged macrophyte bioremediation during a 90-day culture period. We observed that Cyanobacterial outbreak occurred in the M group ponds from day 7 to the end of the experiment; however, there were no Cyanobacterial blooms in the EM group ponds throughout the culture period. Compared with the M group ponds, the EM group ponds, which had submerged hydrophytes, had significantly decreased concentrations of TP, TN, and COD Mn , but significantly increased DO concentrations throughout the experimental period. Moreover, ecological aquaculture with submerged macrophytes showed strong effects on the phytoplankton and bacterial community compositions. In particular, the M group ponds had higher phytoplankton density and mainly included Cyanobacteria, whereas the EM group had lower phytoplankton density and mainly included Chlorophyta. Moreover, higher alpha diversity, as determined by Ace and Simpson index values, was detected for bacterial communities in the EM group ponds. Furthermore, PCoA clearly grouped the bacterial communities according to the two culture modes throughout the culture period. These results indicate that ecological aquaculture with submerged macrophytes can improve water quality, control Cyanobacterial blooms, and affect the diversity and composition of bacterial communities. These valuable effects seem to be beneficial and consistent to maintaining aquaculture ecosystem stability.

Nie, Zhijuan↗
DOE OSTI2024

ARJUNA: An Electrochemical Interface Mapping Probe for Solid-State Batteries

Solid-state batteries (SSBs) are promising candidates for next-generation energy storage, although their performance can be compromised by interfacial heterogeneity within the electrolyte. Furthermore, ensuring the quality of large form-factors electrolyte film is crucial for establishing a robust manufacturing platform for solid-state batteries. Herein, we report on the use of ARJUNA, an electrochemical interface mapping system, to characterize heterogeneities at solid electrolyte interfaces and to serve as a quality control system for SSB manufacturing. In addition to spatial mapping, the proposed system can also probe the interface behavior as a function of pressure and temperature. We present the operating principle, design, instrumentation, and evaluation of the system alongside a typical hybrid solid electrolyte produced using two common manufacturing processes. This report showcases the capability of ARJUNA to probe the heterogeneity and quality of processed solid electrolyte films.

25 ENERGY STORAGE↗
DOE OSTI2023

An Analysis of FPGA LUT Bias and Entropy for Physical Unclonable Functions

Process variations within Field Programmable Gate Arrays (FPGAs) provide a rich source of entropy and are therefore well-suited for the implementation of Physical Unclonable Functions (PUFs). However, careful considerations must be given to the design of the PUF architecture as a means of avoiding undesirable localized bias effects that adversely impact randomness, an important statistical quality characteristic of a PUF. Here in this paper, we investigate a ring-oscillator (RO) PUF that leverages localized entropy from individual look-up table (LUT) primitives. A novel RO construction is presented that enables the individual paths through the LUT primitive to be measured and isolated at high precision, and an analysis is presented that demonstrates significant levels of localized design bias. The analysis demonstrates that delay-based PUFs that utilize LUTs as a source of entropy should avoid using FPGA primitives that are localized to specific regions of the FPGA, and instead, a more robust PUF architecture can be constructed by distributing path delay components over a wider region of the FPGA fabric. Compact RO PUF architectures that utilize multiple configurations within a small group of LUTs are particularly susceptible to these types of design-level bias effects. The analysis is carried out on data collected from a set of identically designed, hard macro instantiations of the RO implemented on 30 copies of a Zynq 7010 SoC.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Process intensification in hydrothermal liquefaction of biomass: A review

Hydrothermal liquefaction (HTL) presents a promising pathway for converting wet biomass resources into biofuels, offering significant advantages over conventional methods. However, numerous challenges must be addressed for HTL scale-up, including energy provision for the endothermic process, heat and mass transfer limitations, slurry concentration and pumpability challenges, char and coke formation, and continuous phase separation. This review explores key strategies such as autothermal HTL, which improves process efficiency and reduces external energy requirements by coupling exothermic and endothermic reactions within the same reactor, thereby simplifying reactor design and reducing operational costs. Additionally, multistage HTL processes are highlighted for their ability to optimize biocrude quality and yield by fractionating biomass conversion stages, resulting in higher energy returns on investment and better-quality biocrude. Solvothermal HTL and integration techniques for aqueous phase are also discussed. Furthermore, the HTL patent landscape is discussed to provide insights into current technological advancements. This review aims to offer a comprehensive understanding of process intensification in HTL, highlighting innovative solutions to enhance the efficiency and scalability of the process for sustainable biofuel production.

Biocrude oil↗
DOE OSTI2021

Incentivizing Adoption of Software Quality Practices

Although many software teams across the laboratories comply with yearly software quality engineering (SQE) assessments, the practice of introducing quality into each phase of the software lifecycle, or the team processes, may vary substantially. Even with the support of a quality engineer, many teams struggle to adapt and right-size software engineering best practices in quality to fit their context, and these activities aren’t framed in a way that motivates teams to take action. In short, software quality is often a “check the box for compliance” activity instead of a cultural practice that both values software quality and knows how to achieve it. In this report, we present the results of our 6600 VISTA Innovation Tournament project, "Incentivizing and Motivating High Confidence and Research Software Teams to Adopt the Practice of Quality." We present our findings and roadmap for future work based on 1) a rapid review of relevant literature, 2) lessons learned from an internal design thinking workshop, and 3) an external Collegeville 2021 workshop. These activities provided an opportunity for team ideation and community engagement/feedback. Based on our findings, we believe a coordinated effort (e.g. strategic communication campaign) aimed at diffusing the innovation of the practice of quality across Sandia National Laboratories could over time effect meaningful organizational change. As such, our roadmap addresses strategies for motivating and incentivizing individuals ranging from early career to seasoned software developers/scientists.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

Chemically Recyclable and Tunable Polyolefin-Like Multiblock Copolymer Adhesives

Adhesives are important in creating multilayer products, such as in packaging and construction. Most current hot-melt adhesives such as poly(ethylene-co-vinyl acetate) (EVA) and polyurethanes lack chemical recyclability and do not easily de-bond, complicating recycling. Here, we achieved tunable adhesive properties of chemically recyclable polyolefin-like multiblock copolymers through regulating the incorporation of crystalline hard blocks, amorphous soft blocks, and ester content highlighted by adhesive strengths up to 6.80 MPa. We further demonstrated applications of these adhesives in multi-layer films and showed that the adhesives can be readily de-bonded, recovered, and chemically recycled. Overall, this study into structure-property relationships, including effects of crystallinity, soft-block incorporation, and ester content of the multiblock copolymers on adhesive properties, has resulted in a modular hot-melt adhesive platform that exhibits chemical recyclability for virgin-quality adhesive re-generation, reprocessability for repeated reuse of the recovered adhesive, and tunability for designing adhesives with a wide range of low to high (up to ~80% stronger than EVA) adhesion strengths.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Impact of landscape design on the greenhouse gas emissions of shrub willow bioenergy buffers in a US Midwest corn-production landscape

Previous studies have evaluated the economics and ecosystem services of perennial bioenergy crops when replacing grain crops on marginal (environmentally critical and/or underproductive) lands. This study used life-cycle analysis (LCA) to investigate the greenhouse gas (GHG) emissions of perennial crops when grown in targeted landscape positions and their impact in reducing nitrogen leaching. Specifically, LCA was performed to evaluate the GHG emissions of growing shrub willow on marginal lands in the Indian Creek watershed in Illinois to assess the sustainability of strategically planted willow buffer strips. Willow was grown as a short-rotation woody crop with a 21-year rotation under three scenarios including a business-as-usual (BAU) field-scale production with nitrogen fertilizer application and two unfertilized subfield buffer scenarios – landscape single subfield (LSSF) or landscape multiple subfields (LMSF) – grown alongside cornfields to reduce nitrate leaching. Each scenario also considers three field sizes, 2.0, 10.1, and 40.5 ha. The average annual GHG emissions from willow production and depot transportation were 0.32–0.77 Mg-CO 2 e ha-1 with the lowest emissions for the LSSF scenario and highest for the BAU. The GHG emissions for the LSSF and BAU scenarios are independent of field size, whereas LMSF emissions increase with increasing field size, 0.41 Mg-CO 2 e ha-1 at 2.0 ha and 0.76 Mg-CO 2 e ha-1 at 40.5 ha. Emission results were most sensitive to the willow yield, followed by fertilizer application rate (BAU only), harvest fuel consumption, and transportation distance.

09 BIOMASS FUELS↗