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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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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Alchemy: A Model-Based Approach for 2D to 3D Autonomous Nuclear System Design

Engineering design of nuclear power plant (NPP) piping and equipment systems frequently bypasses crucial 2D system planning, instead moving straight to 3D modeling. This often leads to designs that exceed building envelope constraints, forcing expensive and time-consuming redesigns. When 2D modeling is employed, it typically involves labor-intensive manual workflows that convert 2D drawings into 3D models, resulting in inefficiencies and errors across design iterations. These workflows further suffer from poor software interoperability and dependence on proprietary software ecosystems, thereby contributing to schedule delays and cost overruns. This paper presents Alchemy, an autonomous framework that transforms 2D system definitions into Industry Foundation Classes (IFC)-compliant 3D building information models (BIMs) for expediting nuclear facility design at the conceptual preliminary phase. Using a model-based approach, the framework treats the 2D system diagram as the central reference model employed to automatically generate all subsequent outputs, ensuring consistency between the system definition and the resulting physical design. A web-based interface enables engineers to define hierarchical system topologies including associated equipment, geometric properties, and connectivity requirements. A two-phase equipment layout optimization algorithm automatically computes collision-free spatial configurations within predefined building envelopes. An artificial intelligence (AI)-assisted pipe routing module then generates orthogonal, collision-free routing paths, allowing the user to select either an A* search-based method or an Ant Colony Optimization (ACO)-based method. All outputs are authored natively in IFC format, relying on open-source technologies and standardized formats in order to ensure extensibility and eliminate proprietary software dependencies. The proposed framework is validated on two representative pressurized-water reactor (PWR)-based case studies, for which it autonomously generates IFC-compliant 3D models in minutes, drastically reducing workflows that typically require hours of manual effort. The generated model demonstrates topologically correct equipment placement, physically plausible spatial relationships, and collision-free pipe routing consistent with known PWR loop configurations. This work represents a foundational step toward digital engineering for nuclear facility preliminary design, with future ongoing development targeting design code compliance and expanded system complexity.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Modeling, analysis, and optimization of complex nuclear processes and facilities via computational methods: The HALEU process case study

Improving and adapting industrial systems to timely meet changing programmatic and market demands is an important goal to achieve, including when operating and maintaining complex nuclear processes and facilities. However, changes to these complex systems are costly, particularly when they are already in place and bounded to stringent requirements and constraints such as when handling radioactive material and contaminated equipment. These conditions often exist when treating spent nuclear fuel remotely within shielded nuclear radiation chambers, commonly referred as hot cells, to condition nuclear material and/or fabricate products for utilization in other nuclear enterprises such as in the manufacture of advanced nuclear fuel. The illustrative case considered here is the production of high assay low enriched uranium (HALEU) products supporting the deployment of advanced nuclear reactors. For the HALEU program, resources invested were and are being systematically analyzed so that these investments are maximized in a facility that is nearly 60 years old. A methodology that has effectively enabled optimized and improvements in the Spent Fuel Treatment (SFT) program, and consequently the HALEU program, involves discrete event simulation as addressed in this article. Here, the quantification of multiple productivity metrics, including material processing rates, cycle times, bottlenecks, number of material transfers as well as equipment, workstation, and material handling utilization, has resulted in a myriad of diverse discoveries and data-informed decisions regarding process layout and constituent, labor levels and schedules, selection of new process units, storage needs, and other critical process configurations. This article describes such a computational capability being applied for decision-making, illustrates its application to an actual process and program, provides illustrative results, and argues how computational methods for the modeling, analysis, and optimization of complex processes and facilities does lead to informed decisions derived from data and not only from intuition.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Assessment of the driving factors of CO 2 mitigation costs of household biogas systems in China: A LMDI decomposition with cost analysis model

China has been placing a substantial focus on biogas for reducing energy consumption and carbon dioxide (CO 2 ) emissions. The operation mode of biogas systems may make the CO 2 reduction target over-optimistic. There is limited research to investigate the influential factors that may be causing the gap between the actual and theoretical CO 2 reduction costs of biogas systems in China. In this research, by using field survey data of 209 biogas users and 489 non-biogas users from 19 villages in 2015, the gap between actual and theoretical unit CO 2 reduction cost is quantified at approximately 156 USD/t CO 2 . By employing the Logarithmic Mean Divisia Index I (LMDI) model, it is found that both the cost effect (48%) and the reduction effect (52%) contribute to the unit CO 2 reduction cost gap. Furthermore, four influential factors–household labor, accessibility to the energy resource, acceptance of biogas technology, and subsidy–significantly narrow the gap between actual and theoretical CO 2 reduction costs, while the levelized subsidy contributes to widening the gap. On average, biogas systems should be operated for at least four years and the substitution rate should be more than 67% in order to keep the gap between actual and theoretical CO 2 reduction costs under 50%.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Stochastic pre-event preparation for enhancing resilience of distribution systems

Extreme weather events are the common causes for power supply interruptions and power outages in electrical distribution systems. Improving the distribution system and enhancing its resilience is becoming crucial due to the increased frequency of extreme weather events. Preparation and allocation of multiple flexible resources, such as mobile resources, fuel resources, and labor resources before extreme weather events can mitigate the effects of extreme weather events and enhance the resilience of power distribution systems. Here, in this paper, a two-stage stochastic mixed-integer linear programming (SMILP) is proposed to optimize the preparation and resource allocation process for upcoming extreme weather events, which leads to faster and more efficient post-event restoration. The objective of the proposed two-stage SMILP is to maximize the served load and minimize the operating cost of flexible resources. The first stage in the optimization problem selects the amounts and locations of different resources. The second stage considers the operational constraints of the distribution system and repair crew scheduling constraints. The proposed stochastic pre-event preparation model is solved by a scenario decomposition method, Progressive Hedging (PH), to ease the computational complexity introduced by a large number of scenarios. Furthermore, to show the impact of solar photovoltaic (PV) generation on system resilience, three types of PV systems are considered during a power outage and the resilience improvements with different PV penetration levels are compared. Numerical results from simulations on a large-scale (more than 10,000 nodes) distribution feeder have been used to validate the effectiveness and scalability of the proposed method.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Calibration and field deployment of low-cost sensor network to monitor underground pipeline leakage

Recent technological advances in methane detection have improved leak detection and repair. However, current methods to reliably measure methane concentrations rely on expensive instruments or demand significant labor input. There is interest in using affordable methane sensors that are responsive to ppmv level changes in methane concentrations in both urban and rural environments for monitoring underground natural gas pipeline leaks. This is especially relevant for situations where potentially significant leaks cannot be repaired immediately or smaller leaks that require long-term monitoring and further evaluation. In this work, a low-cost sensor unit, equipped with a metal oxide sensor, was designed, built, and calibrated over a wide range of methane concentrations and environmental conditions in preparation for field application. A network of these sensors was then installed at the test site and used to measure methane concentrations at ground level above known sub-surface natural gas emissions which emulated underground gas pipeline leaks. This low-cost sensor network measured over 4 days total for the two different known leakage rates. Results demonstrate that the sensors can continuously measure relative methane variability for extended periods but require calibration for a wide range of temperature and humidity conditions to properly determine absolute gas (i.e., methane) concentrations. Furthermore, when a regression analysis was conducted to evaluate the effects of meteorological parameters on methane concentration, air temperature and wind speed have strong impacts on the concentration. Overall, the network approach allows improved identification of leak location and monitoring of underground natural gas leaks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Heliostat optical error inspection with polarimetric imaging drone

On a Concentrated Solar Power (CSP) field, optical errors have significant impacts on the collection efficiency of heliostats. Fast, cost-effective, labor-efficient, and non-intrusive autonomous field inspection remains a challenge. Approaches using imaging drone, i.e., Unmanned Aerial Vehicle (UAV) system integrated with high resolution visible imaging sensors, have been developed to address these challenges; however, these approaches are often limited by insufficient imaging contrast. Here, in this study, we report a polarimetry-based method with a polarization imaging system integrated on UAV to enhance imaging contrast for in-situ detection of heliostat mirrors without interrupting field operation. We developed an optical model for skylight polarization pattern to simulate the polarization images of heliostat mirrors and obtained optimized waypoints for polarimetric imaging drone flight path to capture images with enhanced contrast. The polarimetric imaging-based method improved the success rate of edge detections in scenarios which were challenging for mirror edge detection with conventional imaging sensors. We have performed field tests to achieve significantly enhanced heliostat edge detection success rate and investigate the feasibility of integrating polarimetric imaging method with existing imaging-based heliostat inspection methods, i.e., Polarimetric Imaging Heliostat Inspection Method (PIHIM). Our preliminary field test results suggest that the PIHIM hold the promise to enable sufficient imaging contrast for real-time autonomous imaging and detection of heliostat field, thus suitable for non-interruptive fast CSP field inspection during its operation.

CSP Field↗
DOE OSTI2026

A polarimetry-based field-deployable non-interruptive mirror soiling detection method

The soiling level of heliostat mirrors in Concentrated Solar Power (CSP) fields is one of the key factors that significantly influences optical efficiency. State-of-the-art methods of monitoring heliostats soiling levels still face various challenges, including slow speed, labor-intensive operations, resolution and accuracy constraints or interruptions to solar field operations. Here, we present a rapid, cost-effective, and non-intrusive method for mirror soiling detection based on polarimetric imaging, referred to as Polarimetric Imaging-based Mirror Soiling (PIMS). The compact PIMS device is designed for integration with unmanned aerial vehicles (UAVs), enabling rapid, large-area assessments of heliostat mirrors for efficient soiling detection. Our method utilizes the correlation between the Degree of Linear Polarization (DoLP) and surface soiling level based on Mie scattering theory and Monte Carlo simulations. Field deployment of the PIMS method requires minimal device installation, and its UAV-based operation allows for soiling detection without interrupting plant activities. The PIMS method holds the potential for mirror soiling detection across various concentrated solar power (CSP) plants and can be further adapted for other types of solar fields, such as parabolic trough systems.

CSP Field↗
DOE OSTI2024

Aboveground woody biomass estimation of young bioenergy plantations of Populus and its hybrids using mobile (backpack) LiDAR remote sensing

Woody aboveground biomass (AGB) including short-rotation Populus is used as a feedstock for renewable and carbon-neutral bioenergy. While woody AGB can be estimated with allometric equations requiring labor-intensive field data, remote sensing technologies like mobile terrestrial light detection and ranging (LiDAR) can estimate woody AGB quickly and accurately. Therefore, the goals of this study were to develop a model to predict woody AGB of 2-year-old Populus spp. from three taxa (P. deltoides, P. deltoides × P. maximowiczii and P. deltoides × P. trichocarpa) using allometric (height and diameter at breast height (DBH)) or LiDAR-derived metrics from a mobile terrestrial (backpack) system. Likewise, we sought to compare LiDAR-estimated tree height and DBH with field-measured values. We found that a taxa-specific model containing LiDAR-measured tree height, crown volume, and taxa interactions with the height of the 10 th percentile, and the density of the lowest interval (density metric 0) explained 84 % of the variation in woody AGB with a root mean square error (RMSE) of 28.7 % and performed slightly better than the allometric model. The best model excluding taxa had a slightly higher RMSE but lower bias than the allometric model. LiDAR-derived tree heights were highly correlated with field-measured heights, but DBH could not be estimated accurately. Therefore, terrestrial mobile LiDAR systems can accurately estimate woody AGB and tree height of Populus in short rotation systems to aid in the fast and efficient quantification of woody bioenergy production and renewable energy resources.

AGB↗
DOE OSTI2025

Rapid characterization of MSW and RDF feedstocks for waste-to-energy process using LIBS and ML techniques

The heterogeneity in the composition of municipal solid wastes (MSW) poses significant challenges in the production of biofuel and bioproducts. This research aims to enhance the accuracy and efficiency of waste analysis and characterization by introducing a fast characterization approach for MSW-derived refuse-derived fuels (RDF) by combining Laser-Induced Breakdown Spectroscopy (LIBS) with advanced machine learning (ML) techniques. The approach combines data pre-processing of LIBS spectra of RDF, and the development of ML models trained on domain and theory-based spectral features for predicting process parameters. These models are adept at predicting key process parameters like High Heating Value (HHV), carbon content, and volatile matter. This approach can achieve an average RRMSE of 2.13% and R 2 of 0.98 or higher for all considered parameters on testing data. This work demonstrates significant potential for improving waste sorting, processing efficiency, and environmental compliance over traditional labor- and time-intensive laboratory waste analysis and characterization.

09 BIOMASS FUELS↗
DOE OSTI2020

Mild Acetylation and Solubilization of Ground Whole Plant Cell Walls in EmimAc: A Method for Solution-State NMR in DMSO-d6

Lignocellulosic biomass is mainly composed of polysaccharides and lignin. The complexity and diversity of the plant cell wall polymers makes it difficult to isolate the components in pure form for characterization. Many current approaches to analyzing lignocellulose structure, which involve sequential extraction and characterization of the resulting fractions, are time-consuming and labor-intensive. The present study describes a new and facile system for rationally derivatizing and dissolving coarsely ground plant cell wall materials. Using ionic liquids (EmimAc) and dichloroacetyl chloride as a solvent/reagent produced mildly acetylated whole cell walls without significant degradation. The acetylated products were soluble in DMSO-d6 from which they can be characterized by solution-state two-dimensional nuclear magnetic resonance (2D NMR) spectrometry. A distinct advantage of the procedure is that it realizes the dissolution of whole lignocellulosic materials without requiring harsh ball-milling, thereby allowing the acquisition of high-resolution 2D NMR spectra to revealing structural details of the main components (lignin and polysaccharides). The method is therefore beneficial to understanding the composition and structure of biomass aimed at its improved utilization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Deep Learning-Enabled MS/MS Spectrum Prediction Facilitates Automated Identification Of Novel Psychoactive Substances

The market for illicit drugs has been reshaped by the emergence of more than 1100 new psychoactive substances (NPS) over the past decade, posing a major challenge to the forensic and toxicological laboratories tasked with detecting and identifying them. Tandem mass spectrometry (MS/MS) is the primary method used to screen for NPS within seized materials or biological samples. The most contemporary workflows necessitate labor-intensive and expensive MS/MS reference standards, which may not be available for recently emerged NPS on the illicit market. Here, we present NPS-MS, a deep learning method capable of accurately predicting the MS/MS spectra of known and hypothesized NPS from their chemical structures alone. NPS-MS is trained by transfer learning from a generic MS/MS prediction model on a large data set of MS/MS spectra. We show that this approach enables a more accurate identification of NPS from experimentally acquired MS/MS spectra than any existing method. We demonstrate the application of NPS-MS to identify a novel derivative of phencyclidine (PCP) within an unknown powder seized in Denmark without the use of any reference standards. We anticipate that NPS-MS will allow forensic laboratories to identify more rapidly both known and newly emerging NPS. NPS-MS is available as a web server at https://nps-ms.ca/, which provides MS/MS spectra prediction capabilities for given NPS compounds. Additionally, it offers MS/MS spectra identification against a vast database comprising approximately 8.7 million predicted NPS compounds from DarkNPS and 24.5 million predicted ESI-QToF-MS/MS spectra for these compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Advanced Method Optimization with Categorical and Constrained Continuous Parameters

Traditional approaches to analytical method optimization (e.g., univariate and “guess-and-check”) can be time-consuming, costly, and often fail to identify true optima within the parameter space. Previous work defined and implemented a generalized technique for method optimization for continuous method parameters, but a knowledge gap remains for the incorporation of categorical variables into these advanced method optimization schemes. This work presents and validates a generalized optimization approach that incorporates both continuous and categorical variables while also utilizing a multivariate, multiobjective optimization scheme with Karush–Kuhn–Tucker conditions to bound the optimization space to solutions within the physical limitations of the parameter space. Method optimization from a case study using GC–MS for the analysis of 11 analytical standards with objectives to minimize peak width and maximize peak height resulted in a 3 orders of magnitude improvement in the average peak height and a 2 orders of magnitude improvement in the average peak width compared to the least optimal (but reasonable) instrumental parameters utilized in this study. This approach to optimization allows for a customizable method optimization in which users can include both continuous and categorical variables to achieve objectives specific to their analytical goals. This approach significantly reduces the labor and cost associated with traditional method development approaches and can be applied in a variety of scientific fields across a range of laboratory techniques (e.g., instrument method development, sample preparation, and extraction techniques).

Amorphous materials↗
DOE OSTI2023

Global Life Cycle and Techno-Economic Assessment of Algal-Based Biofuels

Techno-economic analyses (TEAs) and life cycle assessments (LCAs) of algal biofuels often focus on locations in suboptimal latitudes for algal cultivation, which can under-represent the sustainability potential of the technology. This study identifies the optimal global productivity potential, environmental impacts, and economic viability of algal biofuels by using validated biophysical and sustainability modeling. The biophysical model simulates growth rates of Scenedesmus obliquusbased on temperature, photoinhibition, and respiration effects at 6685 global locations. Region-specific labor costs, construction factors, and tax rates allow for spatially resolved TEA, while the LCA includes regional impacts of electricity, hydrogen, and nutrient markets across ten environmental categories. The analysis identifies optimal locations for algal biofuel production in terms of environmental impacts and economic viability which are shown to follow biomass yields. Modeling results highlight the global variability of productivity with maximum yields ranging between 24.8 and 27.5 g m -2 d -1 in equatorial regions. Environmental impact results show favorable locations tracked with low-carbon electricity grids, with the well-to-wheels global warming potential (GWP) ranging from 31 to 45 g CO 2eq MJ -1 in South America and Central Africa. When including direct land use change impacts, the GWP ranged between 44 and 55 g CO 2eq MJ -1 in these high-productivity regions. Low-carbon electricity also favors air quality and eutrophication impacts. The TEA shows that minimum algal fuel prices of $\$1.89$-$\$2.15$ per liter of gasoline-equivalent are possible in southeast Asia and Venezuela. Furthermore, this discussion focuses on the challenges and opportunities to reduce fuel prices and the environmental impacts of algal biofuels in various global regions.

09 BIOMASS FUELS↗
DOE OSTI2020

A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks

Initial atomistic-level radiation damage in chemically reactive materials is thought to induce reaction cascades that can result in undesirable degradation of macroscale properties. Ensembles of quantum-based molecular dynamics (QMD) simulations can accurately predict these cascades, but extracting chemical insights from the many underlying trajectories is a labor-intensive process that can require substantial a priori intuition. We develop here a general and automated graph-based approach to extract all chemically distinct structures sampled in QMD simulations and apply our approach to predict primary radiation damage of polydimethylsiloxane (PDMS), the main constituent of silicones. A postprocessing protocol is developed to identify underlying polymer backbone structures as connected components in QMD trajectories. Furthermore, these backbones form a repository of radiation-damaged structures. A scheme for extracting and updating a library of isomorphically distinct structures is proposed to identify the spanning set and aid chemical interpretation of the repository. The analyses are applied to ensembles of cascade QMD simulations in which the four element types in PDMS are selectively excited in primary knock-on atom events. Our approach reveals a much higher degree of combinatorial complexity in this system than was inferred through radiolysis experiments. Probabilities are extracted for radiation-induced network changes including formation of branch points, carbon linkages, cycles, bond scissions, and carbon uptake into the Si–O siloxane backbone network. The general analysis framework presented here is readily extendable to modeling chemical degradation of other polymers and molecular materials and provides a basis for future quantum-informed multiscale modeling of radiation damage.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces

Automation of rate-coefficient calculations for gas-phase organic species became possible in recent years and has transformed how we explore these complicated systems computationally. Kinetics workflow tools bring rigor and speed and eliminate a large fraction of manual labor and related error sources. In this paper we give an overview of this quickly evolving field and illustrate, through five detailed examples, the capabilities of our own automated tool, KinBot. Here we bring examples from combustion and atmospheric chemistry of C-, H-, O-, and N-atom-containing species that are relevant to molecular weight growth and autoxidation processes. The examples shed light on the capabilities of automation and also highlight particular challenges associated with the various chemical systems that need to be addressed in future work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Predicting Trends in VOC Through Rapid, Multimodal Characterization of State-of-the-Art p-i-n Perovskite Devices

Perovskite photovoltaic technologies are approaching commercial deployment, yet single junction and tandem architectures both still have significant room to improve power conversion efficiency and stability. The ability to perform rapid screening of material quality after altering processing conditions is critical to accelerating the optimization and commercialization of perovskite-based technologies. Currently, researchers utilize a wide range of stand-alone metrology tools to isolate sources of power loss throughout a device stack, which can be slow and labor intensive. Here, we demonstrate the use of a multimodal metrology approach to rapidly determine the maximum achievable and predicted open circuit voltages of >100 perovskite devices during fabrication. Acquisition of these different data is facilitated by combining them into a single integrated measurement platform. We show that these data and automated analysis can be used to rapidly understand and ultimately predict quantitative trends in open circuit voltages of state-of-the-art device architectures. The data and automated analysis workflow presented provides a reliable approach to quickly identify absorber and charge transport layer combinations that can lead to improved open circuit voltages.

14 SOLAR ENERGY↗
DOE OSTI2021

Pipe Parity Analysis of Seawater Desalination in the United States: Exploring Costs, Energy, and Reliability via Case Studies and Scenarios of Emerging Technology

As climate change-induced variables exacerbate water scarcities, the use of seawater reverse osmosis (SWRO) membrane desalination technology for treating seawater could potentially provide a long-term drought-proof source of drinking water. This study carried out a technoeconomic assessment (TEA) for three SWRO desalination plants in the U.S. and one in Israel to set baselines for the cost and energy consumption for seawater desalination. In addition, a breakeven curve for implementing SWRO desalination was estimated in relation to the cost of water conservation measures to meet drought-induced reduction of the traditional water supply. The results show that the cost of SWRO water production scales with the plant capacity while energy intensity is not dramatically different across the plants. The higher cost in some U.S. plants is due to high capital investment, including land acquisition and permitting. Variations in plant capacity utilization have the greatest impact on the levelized cost of water (LCOW) over the plant service life, suggesting the importance of reducing fouling and maintenance-related downtime. Scenario analysis of fixed labor cost reduction through process automation indicates investments in automation and sensing technology could result in long-term savings. Breakeven analysis shows the decision to adopt SWRO is highly dependent on the local cost associated with water conservation to meet water supply reduction. Moreover, a small reduction in SWRO cost can influence a shift toward the adoption of SWRO over water conservation measures. Incorporation of future water demand, water conservation potential, and water stress data around the nation indicates SWRO desalination could be an important contributor to the future municipal drinking water portfolio in the U.S.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗