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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 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Development of a nearly autonomous management and control system for advanced reactors

This presentation discusses the development of a Nearly Autonomous Management and Control (NAMAC) system for advanced reactors. This presentation first introduces the NAMAC-enabled plant control. Next, this presentation introduces major technologies of implementing NAMAC, including operational workflow, digital twin, and advanced machine learning algorithms. To demonstrate the capability of the NAMAC system, NAMAC is connected with a simulator of the Experimental Breeder Reactor II, where NAMAC is activated to provide recommendations during a single loss of flow accident.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Explainable discrepancy checker and diagnosis for digital Twin-based supervisory control system

By virtually representing a physical object and process, a digital twin (DT) enables optimal autonomous operations by combining classical and novel frameworks in sensors, state predictions, and multi-input/multi-output systems. A DT’s values depend on how well models estimate quantities of interest and on how uncertainty is handled. Moreover, DTs often combine physics-based and data-driven models with mixed fidelities, where classical uncertainty quantification (UQ) struggles with many sources of uncertainty and real-time constraints. Here, this work presents a UQ-based discrepancy checking and diagnosis tool for a DT-based supervisory control system. The tool is developed using metadata from an automated DT development process to learn correlations between sources of uncertainties and outcomes. During operation, it compares predictions with measurements, attributes discrepancies to dominant sources, and recommends parameter and configuration updates. We verify the workflow on a synthetic temperature-control problem and deploy it on a virtual Thermal Energy Delivery System, reducing mismatch and improving control robustness.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Multiscale modeling of hydrogenolysis of ethane and propane on Ru(0001): Implications for plastics recycling

Plastic waste presents an environmental threat. Chemical recycling via hydrogenolysis can convert plastic waste into waxes, lubricants, and fuels. Among catalysts, Ru stands out for its superior activity and selectivity. The chemistry of light alkane hydrogenolysis can help understanding plastics deconstruction. Here, we perform first-principles calculations, develop descriptor-based relations, and conduct microkinetic modeling and analysis on ethane and propane. Predictions are in excellent agreement with experimental data. We identify a similar cracking pattern for both hydrocarbons entailing a deeply dehydrogenated species with the removal of four hydrogen atoms: CHCH*+* → 2CH* for ethane and CH 3 CCH*+2* → CH 3 C* + CH* for propane. We find that the rate-determining step is the C-C cracking for ethane and the first dehydrogenation from the terminal carbon (CH 3 CH 2 CH 3 *+* → CH 3 CH 2 CH 2 *+H*) for propane. The vinyl species CH 2 CH* produced from propane cracking is responsible for whether a single or multiple cracking events occur and effectively controls the selectivity. Specifically, ethane formation in propane hydrogenolysis is suppressed at elevated temperatures due to over-cracking via multiple (two here) cracking events being preferred over hydrogenation and desorption of ethane from the catalyst. Our workflow and models provide a baseline for future studies on heavier hydrocarbons. Insights into recent experimental studies of polyethylene over Ru-based catalysts are discussed.

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

Identifying limitations in screening high-throughput photocatalytic bimetallic nanoparticles with machine-learned hydrogen adsorptions

The Sabatier principle is of fundamental importance to computational catalyst discovery, saving researchers time and expense by predicting catalytic activity in silico at scale. However, as polycrystalline and nanoscale catalysts increasingly dominate industry, computational screening tools must be adapted to these uses. In this work, we demonstrate the effectiveness of computational adsorption energy screening in nanocatalysis by comparing a multisite adsorption energy prediction workflow against a large experimental dataset of hydrogen evolution activities over bimetallic nanoparticles. Comparing 16 million hydrogen adsorption energy predictions with the hydrogen evolution activity of 5300 experiments across 84 monometallic and bimetallic systems, we discover that favorable adsorption energies are a necessary condition for experimental activity, but other factors often determine trends in practice. Finally, about half of the bimetallic search space can be excluded from experimental screens using hydrogen adsorption predictions, but this method may become significantly more powerful when combined with other screening tools.

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

Automatic generation and simulation of urban building energy models based on city datasets for city-scale building retrofit analysis

Buildings in cities consume 30–70% of total primary energy, and improving building energy efficiency is one of the key strategies towards sustainable urbanization. Urban building energy models (UBEM) can support city managers to evaluate and prioritize energy conservation measures (ECMs) for investment and the design of incentive and rebate programs. This paper presents the retrofit analysis feature of City Building Energy Saver (CityBES) to automatically generate and simulate UBEM using EnergyPlus based on cities’ building datasets and user-selected ECMs. CityBES is a new open web-based tool to support city-scale building energy efficiency strategic plans and programs. The technical details of using CityBES for UBEM generation and simulation are introduced, including the workflow, key assumptions, and major databases. Also presented is a case study that analyzes the potential retrofit energy use and energy cost savings of five individual ECMs and two measure packages for 940 office and retail buildings in six city districts in northeast San Francisco, United States. The results show that: (1) all five measures together can save 23–38% of site energy per building; (2) replacing lighting with light-emitting diode lamps and adding air economizers to existing heating, ventilation and air-conditioning (HVAC) systems are most cost-effective with an average payback of 2.0 and 4.3 years, respectively; and (3) it is not economical to upgrade HVAC systems or replace windows in San Francisco due to the city's mild climate and minimal cooling and heating loads. Furthermore, the CityBES retrofit analysis feature does not require users to have deep knowledge of building systems or technologies for the generation and simulation of building energy models, which helps overcome major technical barriers for city managers and their consultants to adopt UBEM.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2017

A novel stochastic modeling method to simulate cooling loads in residential districts

District cooling systems are widely used in urban residential communities in China. Most of such systems are oversized, which leads to wasted investment, low operational efficiency and, thus, waste of energy. The accurate prediction of district cooling loads that can support the rightsizing of cooling plant equipment remains a challenge. This study develops a novel stochastic modeling method that consists of (1) six prototype house models representing most apartments in a district, (2) occupant behavior models of residential buildings reflecting their spatial and temporal diversity as well as their complexity based on a large-scale residential survey in China, and (3) a stochastic sampling process to represent all apartments and occupants in the district. The stochastic method was applied to a case study using the Designer's Simulation Toolkit (DeST) to simulate the cooling loads of a residential district in Wuhan, China. The simulation results agreed well with the measured data based on five performance metrics representing the aggregated cooling consumption, the peak cooling loads, the spatial load distribution, the temporal load distribution and the load profiles. Two prevalent simulation methods were also employed to simulate the district cooling loads. Here, the results showed that oversimplified assumptions about occupant behavior could lead to significant overestimation of the peak cooling load and the total cooling loads in the district. Future work will aim to simplify the workflow and data requirements of the stochastic method for its application, and to explore its use in predicting district heating loads and in commercial or mixed-use districts.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Co-optimizing water-alternating-carbon dioxide injection projects using a machine learning assisted computational framework

In this report, a robust machine-learning-based computational framework that couples multi-layer neural network (MLNN) proxies and a multi-objective particle swarm optimizer (MOPSO) to design water-alternating-carbon dioxide injection (CO 2 -WAG) projects is presented. The proposed optimization protocol considers various objectives, including oil recovery and CO 2 storage volume. Expert MLNN systems are trained and employed as surrogate models of the high-fidelity compositional simulator in the optimization workflow. When multiple objective functions are considered, two approaches are employed to treat the objectives: the weighted sum method and the Pareto-front-based scheme. A field-scale implementation focusing on tertiary recovery in the Morrow B formation at Farnsworth Unit (FWU) is presented. The developed Pareto-optimal solutions indicate the maximal available oil production can be 1.64 × 10 7 barrels and maximal carbon storage can achieve 2.35 × 10 7 tons. Trade-offs factor is defined to divide the constructed Pareto front into 4 sections with the trade-off factors’ value ranges from 0.35 to 49.9. This work also compares the optimum solution found by the aggregative objective function and the solution repository covered by the Pareto front that considers the physical and operational constraints and reduces uncertainties involved by the multi-objective optimization process. Our comparison indicates multiple solutions exist to satisfy the objective criteria of the WAG design, and these results cannot be found using the traditional weighted sum method. The Pareto front solution can provide more options for project designers, but decisions regarding necessary trade-offs must be made using the solution repository to balance the project economics and CO 2 storage amount.

10 SYNTHETIC FUELS↗
DOE OSTI2021

A multi-dimensional parametric study of variability in multi-phase flow dynamics during geologic CO 2 sequestration accelerated with machine learning

Successful geologic CO 2 storage projects depend on numerical simulations to predict reservoir performance during site selection, injection verification, and post-injection monitoring phases of the project. These numerical simulations solve non-linear sets of coupled partial differential equations, while accounting for multi-phase fluid dynamics on the basis of constitutive equations that are embedded into the solution scheme. As a consequence, individual simulations often require tens to hundreds of hours to complete on high-performance computing clusters. Moreover, laboratory experiments reveal that parametric functions for capillary pressure and relative permeability exhibit substantial variability, even within the same rock type. This combination of computational expense and wide-ranging parametric variability means that there remains substantial uncertainty in the behavior of multi-phase CO 2 -water systems, particularly in the context of feedbacks between relative permeability and capillary pressure. To bridge this knowledge gap, here we develop a novel workflow that utilizes physics-based numerical simulation to train an artificial neural network (ANN) emulator for interrogating the multivariate parameter space that governs both capillary pressure and relative permeability. With this approach, the ANN is trained to emulate both fluid pressure distribution and CO 2 saturation, which are then interrogated quantitatively to generate parametric response surface mappings with high-fidelity resolution. Results from this study initially show that capillary entry pressure is the dominant control on both CO 2 plume geometry and fluid pressure propagation when considering the combined effects of capillary pressure and relative permeability, particularly when phase interference is low and residual CO 2 saturation is high. Moreover, the ANN emulator provides tremendous computational speed-up by computing 2691 individual simulations in several minutes; whereas, the same simulation ensemble would have required ~3 years of simulation time using only physics-based simulation methods (25,000 times speed up).

58 GEOSCIENCES↗
DOE OSTI2021

Design and dispatch optimization of packaged ice storage systems within a connected community

The traditional implementation of cool thermal energy storage (CTES) must be reimagined within the context of a dynamic grid and smart buildings operating as connected communities. As most buildings do not operate central chillers or connect to district cooling loops, this necessitates a broader use of packaged CTES. Our objective is to begin answering the question of how such packaged CTES should be implemented within a connected community. We do so by presenting a simulation–optimization workflow employing building energy modeling software and a mixed-integer linear program to design and dispatch a packaged CTES technology to achieve minimum total annual cost. We demonstrate this methodology on a seven-building case study using current utility rates and find that total annual cooling energy costs can be reduced by 17.8% compared to baseline, after accounting for the cost of storage. We perform three parametric sensitivity studies to evaluate modeling assumptions and obtain the prioritization of storage procurement as a function of annualized life-cycle cost of storage. We find that a community optimization approach provides significantly different results than individual building optimizations and provides greater savings compared to baseline.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Field demonstration and implementation analysis of model predictive control in an office HVAC system

Model Predictive Control (MPC) is a promising technique to address growing needs for heating, ventilation, and air-conditioning (HVAC) systems to operate more efficiently and with greater flexibility. However, due to a number of factors, including the required implementation expertise, lack of high quality data, and a risk-adverse industry, MPC has yet to gain widespread adoption. While many previous studies have shown the advantages of MPC, few analyzed the implementation effort and associated practical challenges. In addition, previous work has developed an open-source, Modelica-based tool-chain that automatically generates optimal control, parameter estimation, and state estimation problems aimed at facilitating MPC implementation. Therefore, this study demonstrates usage of this tool-chain to implement MPC in a real office building, discusses practical challenges of implementing MPC, and estimates the implementation effort associated with various tasks in order to inform the development of future workflows and serve as an initial benchmark for their impact on reducing implementation effort. This study finds that the implemented MPC saves approximately 40% of HVAC energy over the existing control during a two-month trial period and that tasks related to data collection and controller deployment activities can each require as much effort as model generation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Predictive modeling of a subcritical pulverized-coal power plant for optimization: Parameter estimation, validation, and application

As renewable power generation deployment increases, fossil fuel plants are increasingly required to operate more flexibly. Many coal-fired power plants were originally designed to operate at base load and do not operate optimally at partial load. Predictive first-principles plant-wide models can be employed to identify opportunities for flexibility improvements and diagnose low-load operating issues. This paper describes the application of the Institute for the Design of Advanced Energy Systems Integrated Platform (IDAES) to model and optimize flexible power plant operations. The key benefits of using IDAES are that it provides an open-source, fully equation-oriented modeling framework for efficient modular model construction, reuse, and customization, together with a mathematical optimization framework leveraging powerful, state-of-the-art solvers. The process systems engineering workflow from predictive process simulation to parameter estimation, model validation, and plant optimization is applicable to a variety of existing and next-generation energy systems as well as other chemical and environmental processes. Here, to demonstrate this capability, a physics-based, steady-state model was developed to improve full- and part-load performance of the Escalante Generating Station, a 245 MWe (net) subcritical pulverized coal-fired power plant owned and operated by Tri-State Generation and Transmission Association. Specifically, sixty-nine model parameters were simultaneously estimated from several months of operating data enabling prediction of flow rates, temperatures, pressures, and steam quality throughout the plant. The validated model was leveraged by Escalante to reduce the minimum operating load from 90 MW to 50 MW by diagnosing a low-load water-hammer issue, enabling coal usage and emissions reductions during periods of low power demand. Additionally, opportunities for heat rate reduction (i.e., efficiency improvement) through a steeper sliding-pressure approach to load-following and optimization of other boiler operating variables were also identified and quantified. For example, a potential efficiency improvement of 0.7 percentage points was observed at half-load operation.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2026

Calibration of urban building energy model using smart meter data for district peak load prediction

Urban building energy modeling (UBEM) is a powerful approach to assessing baseline building energy performance and retrofits with new technologies across building stocks in cities. However, the accuracy of UBEM is often constrained by the limited availability of reliable data about building characteristics and operations, such as envelope efficiency levels, HVAC system performance, and end-use load patterns. Existing research has performed UBEM calibration using annual or monthly energy consumption data, which falls short when higher-resolution time series applications are needed, such as peak load prediction for utility operation planning. This study presents a new framework for calibrating building energy models at urban scale using smart meter data, targeting the accurate prediction of summer peak electricity loads to support robust grid planning. The framework first integrates various data sources to enhance baseline input assumptions for building models, and then calibrates the baseline models through a pattern-matching approach. A case study using CityBES and two years of AMI data from over 9000 residential customers in Portland, Oregon, demonstrated the workflow and its effectiveness. The calibrated models achieved a daily peak load mean absolute percentage error of 2.6 % during the heatwave in the calibration year, and 2.0 % in the validation year using another year of AMI data. Using the calibrated models, we analyzed the demand flexibility potential of the district building stock as an application of UBEM calibration. The findings affirm the appropriate use of UBEM for peak electric load forecasting and demand side management at the utility distribution system level.

AMI data↗
DOE OSTI2026

Multi-facility analysis using metered power data to quantify MRI energy use and utility bill costs across scanner operating modes

This study quantifies the energy consumption of magnetic resonance imaging (MRI) scanners across discrete operating modes during routine clinical workflows, based solely on electrical power measurements. Although previous studies have investigated MRI energy consumption within single hospitals or specific clinical settings, this research provides a broader and more systematic analysis. Researchers analyzed electrical power data and applied a previously developed semi-automatic method for identifying MRI operating modes using load duration curves for 20 MRI scanners across four different U.S. healthcare facilities, encompassing outpatient, inpatient, and mixed-use clinical settings. A key innovation is the inclusion of localized hourly utility rates to estimate costs, a parameter absent in prior literature. Key findings indicate significant variability in energy and cost profiles between weekdays and weekends. Scanner characteristics, including magnet strength, manufacturer, vintage, location, and clinical setting, influenced average daily energy consumption and power thresholds for operating modes. Notably, the clinical setting of a scanner predominantly determines its energy use. For example, the scanners in outpatient facilities consumed more energy. The breakdown of energy usage and costs by operating modes showed scanners spend between 61% and 93% of their time in nonproductive modes, with one outlier spending 34%. Average daily energy use for the scanners in the study ranged from 160 to 1069 kWh, with energy costs ranging from $\$$9 to $\$$149. This study uses an existing framework to quantify MRI energy behavior, leading to insights that can enable improved performance and cost savings across different healthcare environments.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

A chemistry-informed hybrid machine learning approach to predict metal adsorption onto mineral surfaces

Historically, surface complexation model (SCM) constants and distribution coefficients (K d ) have been employed to quantify mineral-based retardation effects controlling the fate of metals in subsurface geologic systems. Our recent SCM development workflow, based on the Lawrence Livermore National Laboratory Surface Complexation/Ion Exchange (L-SCIE) database, illustrated a community FAIR data approach to SCM development by predicting uranium(VI)-quartz adsorption for a large number of literature-mined data. Here, we present an alternative hybrid machine learning (ML) approach that shows promise in achieving equivalent high-quality predictions compared to traditional surface complexation models. At its core, the hybrid random forest (RF) ML approach is motivated by the proliferation of incongruent SCMs in the literature that limit their applicability in reactive transport models. Our hybrid ML approach implements PHREEQC-based aqueous speciation calculations; values from these simulations are automatically used as input features for a random forest (RF) algorithm to quantify adsorption and avoid SCM modeling constraints entirely. Named the LLNL Speciation Updated Random Forest (L-SURF) model, this hybrid approach is shown to have applicability to U(VI) sorption cases driven by both ion-exchange and surface complexation, as is shown for quartz and montmorillonite cases. The approach can be applied to reactive transport modeling and may provide an alternative to the costly development of self-consistent SCM reaction databases.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Oxygen stable isotopes in the nuclear fuel cycle: Assessment of the potential for determining the fabrication and provenance history of anhydrous and hydrous uranium oxides

Determining the origin and history of interdicted nuclear materials is a central challenge in nuclear forensics. The oxygen stable isotope composition of uranium oxide compounds has emerged as a promising forensic signature, attracting increasing attention since the early 2000s. This review examines analytical techniques for measuring oxygen isotope compositions in uranium oxides and evaluates how the nuclear fuel production cycle introduces or modifies these isotopic signatures. The potential for forensic geolocation is explored through workflows that calibrate the relationship between environmental water oxygen isotopes and those found in uranium oxides. Key strengths and limitations of this approach are assessed, including gaps in knowledge related to isotope fractionation during specific stages of the fuel cycle, and processing facility water inputs. The importance of proper sample handling and storage under inert atmospheres, as well as a deeper understanding of both intra-sample oxygen isotope heterogeneity, and hydrous uranium oxide phase formation, is highlighted for improving the reliability of forensic interpretations. In conclusion, the development of uranium oxide standards with well-characterized δ 18 O values and international collaboration toward consensus on their use are identified as essential steps for advancing the field.

Attribution↗
DOE OSTI2023

Voltage regulation in distribution grids: A survey

Environmental and sustainability concerns have caused a recent surge in the penetration of distributed energy resources into the power grid. This may lead to voltage violations in the distribution systems making voltage regulation more relevant than ever. Owing to this and rapid advancements in sensing, communication, and computation technologies, the literature on voltage control techniques is growing at a rapid pace in distribution networks. In particular, there is a paradigm shift from traditional offline centralized approaches to distributed ones leveraging increased and varied types of actuators, real-time sensing, fast and efficient computations, and an overall distributed situational awareness. This paper reviews state-of-the-art voltage control algorithms, summarizes the underlying methods, and classifies their coordination mechanisms into local, centralized, distributed, and decentralized. The underlying solution methodologies are further classified into two categories, open-loop and feedback-based. Two specific example workflows are provided to illustrate these solutions for voltage regulation.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2017

Rapid PD-L1 detection in tumors with PET using a highly specific peptide

Molecular imaging can report on the status of the tumor immune microenvironment and guide immunotherapeutic strategies to enhance the efficacy of immune modulation therapies. Imaging agents that can rapidly report on targets of immunomodulatory therapies are few. The programmed death ligand 1 (PD-L1) is an immune checkpoint protein over-expressed in several cancers and contributes to tumor immune suppression. Tumor PD-L1 expression is indicative of tumor response to PD-1 and PD-L1 targeted therapies. Herein, we report a highly specific peptide-based positron emission tomography (PET) imaging agent for PD-L1. We assessed the binding modes of the peptide WL12 to PD-L1 by docking studies, developed a copper-64 labeled WL12 ([{sup 64}Cu]WL12), and performed its evaluation in vitro, and in vivo by PET imaging, biodistribution and blocking studies. Our results show that [{sup 64}Cu]WL12 can be used to detect tumor PD-L1 expression specifically and soon after injection of the radiotracer, to fit within the standard clinical workflow of imaging within 60 min of administration. - Highlights: • A highly specific PD-L1 binding peptide, WL12, was developed as a PET imaging agent. • [{sup 64}Cu]WL12 demonstrates specific binding to PD-L1 in vitro and in vivo. • [{sup 64}Cu]WL12-PET allows PD-L1 detection in cancers within 60 min of administration. • WL12 binding interactions with PD-L1 overlaps with that of PD-1.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Production and characterization of monoclonal antibody against a triple negative breast cancer cell line

Highlights: • Discovery of potential biomarkers that can predict tumor behavior is essential in breast cancer. • A panel of monoclonal antibodies was produced by hybridoma technology. • MAbs that reacted with surface antigens of immunizing cell line but not normal cells were selected. • Target was identified as NCAM1 by immunoprecipitation and mass spectrometry. • The anti-NCAM1 antibody has potential application in cancer diagnosis. Breast cancer is the most prevalent malignancy among women around the world such that more than 1,400,000 new cases are being diagnosed each year. Despite immense studies over many years on diagnosis and treatment of breast cancer, about 30% of treated patients will relapse and require subsequent therapy. By development of hybridoma technology, murine monoclonal antibodies (MAbs) against several human tumor-associated antigens have been produced and characterized in many laboratories. The purpose of these studies is to generate effective monoclonal antibodies that could be useful in tumor diagnosis and therapy. In this study, splenic lymphocytes of immunized BALB/c mouse with a new established breast cancer cell line (Pari-ICR cell line, established in Shiraz Institute for Cancer Research) were fused with the mouse myeloma cell line SP2/0 in the presence of polyethylene glycol. We generated a panel of monoclonal antibodies against the newly established cell line. The hybrid cultures were screened by flow cytometry. Hybridomas that produced antibody to surface antigens of immunizing cell line but not to Human Gingival Fibroblasts, adipose stem cells, and leucocytes isolated from peripheral blood were selected and cloned by limiting dilution method. The 1E3 clone (IgG2a type) that displayed clonal stability was further analyzed for specificity by flow cytometry. MAb 1E3 showed weak to strong reactivity to other cell lines compared with Pari-ICR cell line. Antigen identification was performed by a workflow consisting of immunoaffinity purification, SDS-PAGE, Western blotting, and mass spectrometry analysis. The target of 1E3 mAb was identified as NCAM1. In conclusion, using the antibody-based strategy we identified NCAM1 as a potential therapeutic target and biomarker for breast cancer.

60 APPLIED LIFE SCIENCES↗