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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

MSR Fuel Salt Qualification Methodology

This report documents the continuing activities at Oak Ridge National Laboratory (ORNL) in support of the US Nuclear Regulatory Commission (NRC) efforts to develop an efficient, appropriate process for liquid fuel salt system qualification. Fuel qualification for salt-cooled molten salt reactors (MSRs) is part of the ongoing coated particle fuel qualification effort. Fuel qualification is a process which provides high confidence that physical and chemical behavior of fuel is sufficiently understood so that it can be adequately modeled for both normal and accident conditions, reflecting the role of the fuel design in the overall safety of the facility. Uncertainties are defined so that calculated fission product releases include the appropriate margins to ensure conservative calculation of radiological dose consequences. The initial phase of ORNL’s activities is documented in ORNL/LTR-2018/1045 Molten Salt Reactor Fuel Qualification Considerations and Challenges.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Encoding Multilayer Complexity in Anti-Counterfeiting Heterometallic MOF-based Optical Tags

Optical tags provide a way to quickly and unambiguously identify valuable assets. Current tag fluorophore options lack the tunability to allow combined methods of encoding in a single material. Here we report a design strategy to encode multilayer complexity in a family of heterometallic rare-earth metal-organic frameworks based on highly connected nonanuclear clusters. To impart both intricacy and security, a synergistic approach was implemented resulting in both overt (visible) and covert (near infrared, NIR) properties, with concomitant multi-emissive spectra and tunable luminescence lifetimes. Tag authentication is validated with a variety of orthogonal detection methodologies. Importantly, the effect induced by subtle compositional changes on intermetallic energy transfer, and thus on the resulting photophysical properties, is demonstrated. This strategy can be widely implemented to create a large library of highly complex, difficult to counterfeit optical tags.

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

Automated instant labeling chemistry workflow for real-time monitoring of monoclonal antibody N -glycosylation

With the transition toward continuous bioprocessing, process analytical technology (PAT) is becoming necessary for rapid and reliable in-process monitoring during biotherapeutics manufacturing. Bioprocess 4.0 is looking to build end-to-end bioprocesses that include PAT-enabled real-time process control. This is especially important for drug product quality attributes that can change during bioprocessing, such as protein N-glycosylation, a critical quality attribute for most monoclonal antibody (mAb) therapeutics. Glycosylation of mAbs is known to influence their efficacy as therapeutics and is regulated for a majority of mAb products on the market today. Currently, there is no method to truly measure N-glycosylation using on-line PAT, hence making it impractical to design upstream process control strategies. We recently described the N-GLYcanyzer workflow: an integrated PAT unit that measures mAb N-glycosylation within 3 hours of automated sampling from a bioreactor. Here, we integrated Agilent's Instant Procainamide (InstantPC) based chemistry workflow into the N-GLYcanyzer PAT unit to allow for nearly 10× faster near real-time analysis of mAb glycoforms. Furthermore, our methodology is explained in detail to allow for replication of the PAT workflow as well as present a case study demonstrating the use of this PAT to autonomously monitor a mammalian cell perfusion process at the bench scale to gain increased knowledge of mAb glycosylation dynamics during continuous biologics manufacturing using Chinese hamster ovary (CHO) cells.

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

Build-to-Replace: A New Paradigm for Reducing Advanced Reactor O&M Costs

Nuclear energy is a carbon free source of reliable, resilient, and dispatchable energy that has the potential to feature prominently in a future energy mix. To this end, many new reactor designs are being developed to help reduce cost and improve safety. Operating and maintenance (O&M) costs can make up a significant portion of lifecycle costs. Traditional approaches for nuclear plant design O&M is to perform significant inspections and testing of plant equipment to extend the life of equipment as long as possible. This is contrasted with approaches used in other industries where equipment is replaced when it is no longer functional in lieu of spending time and resources on maintenance. This research investigated the “build-to-replace” approach for new nuclear power plants. A methodology was developed to evaluate the effectiveness of the “build-to-replace” approach. Several scenarios were developed and analyzed using the approach. Modest reductions in O&M costs were obtained in some cases.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

A general predictive methodology for fuel-mixture properties up to supercritical conditions

A predictive thermodynamic model is utilized for the calculation of fuel properties of oxymethylene dimethyl ethers (OME 3–4 ), surrogates for gasoline, diesel and aviation fuel, as well as alcohol blends with gasoline and diesel. The alcohols used for these blends are methanol, ethanol, propanol, butanol and pentanol; their mixing ratio ranges from 10 to 50% by volume. The model is based on the Perturbed-Chain Statistical Association Fluid Theory (PC-SAFT) equation of state (EoS) and Vapor Liquid Equilibrium (VLE) calculations at constant temperature, density and composition. The model includes the association term, with the assumption of two association sites (2B scheme), to enable the modeling of alcohols. The pure-component parameters are estimated based on the Group Contribution (GC) method of various sources, as well as a parametrization model specifically designed for the case of OME 3–4 . The results of the computational model for the density, vapor pressure and distillation curves at various conditions, including high-pressure, high-temperature (HPHT), are compared to experimental and computational data available in the literature. In the cases where no measurements are available for the surrogates, experimental data for the corresponding target fuel are used, taking into consideration the inherent deviation in properties between real and surrogate fuel. Overall, the results are in good agreement with the data from the literature, with the average deviation not exceeding 12% for temperature (Kelvin) on the distillation curves, 10% for density and 46% for vapor pressure and the general trend being captured successfully. The use of different pure component parameter estimation techniques can further improve the prediction quality in the cases of OME3–4 and the aviation fuel surrogate, especially for the vapor pressure, leading to an average deviation lower than 18%. These results demonstrate the predictive capabilities of the model, which extend to a wide range of fuel types and pressure/temperature conditions. Through this investigation, the present work aims to establish the limits of applicability of this thermodynamic property prediction methodology.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Photon-rejection power of the Light Dark Matter eXperiment in an 8 GeV beam

The Light Dark Matter eXperiment (LDMX) is an electron-beam fixed-target experiment designed to achieve comprehensive model independent sensitivity to dark matter particles in the sub-GeV mass region. An upgrade to the LCLS-II accelerator will increase the beam energy available to LDMX from 4 to 8 GeV. Using detailed GEANT4-based simulations, we investigate the effect of the increased beam energy on the capabilities to separate signal and background, and demonstrate that the veto methodology developed for 4 GeV successfully rejects photon-induced backgrounds for at least 2 × 10 14 electrons on target at 8 GeV.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Enhanced Configurational Sampling Approaches to Alchemical Ligand Binding Free Energy Simulations: Current Status and Challenges

In this study, ligand binding free energy simulations (LB-FES) have been routine tasks in modern drug discovery campaign. A long-standing challenge for LB-FES is the difficulty in adequately sampling nontrivial environmental reorganizations in response to ligand binding. Therefore, various enhanced configurational sampling (ECS) approaches were devised to speed up fluctuations of relevant slow degrees of freedom (SDOF) and ensure simulation convergence. However, in contrast to the achievements in parametrization, software performance, and workflow automation, efficient ECS methodology suitable for high throughput screening remains in an early stage of development. Here, a review of ECS developments with LB-FES is presented, revisiting current approaches and underlining the major technical pitfalls and challenges. This Perspective focuses on alchemical LB-FES on account of their predominant role in high throughput drug screening as well as the established partnership with ECS. The critical aspects of designing ECS approaches, from both theoretical and applied perspectives, are described. This work is intended to provide a contemporary review of the scientific, technical, and practical issues associated with the accelerating convergence of alchemical LBFES.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Deep compressed seismic learning for fast location and moment tensor inferences with natural and induced seismicity

Fast detection and characterization of seismic sources is crucial for decision-making and warning systems that monitor natural and induced seismicity. However, besides the laying out of ever denser monitoring networks of seismic instruments, the incorporation of new sensor technologies such as Distributed Acoustic Sensing (DAS) further challenges our processing capabilities to deliver short turnaround answers from seismic monitoring. In response, this work describes a methodology for the learning of the seismological parameters: location and moment tensor from compressed seismic records. In this method, data dimensionality is reduced by applying a general encoding protocol derived from the principles of compressive sensing. The data in compressed form is then fed directly to a convolutional neural network that outputs fast predictions of the seismic source parameters. Thus, the proposed methodology can not only expedite data transmission from the field to the processing center, but also remove the decompression overhead that would be required for the application of traditional processing methods. An autoencoder is also explored as an equivalent alternative to perform the same job. We observe that the CS-based compression requires only a fraction of the computing power, time, data and expertise required to design and train an autoencoder to perform the same task. Implementation of the CS-method with a continuous flow of data together with generalization of the principles to other applications such as classification are also discussed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

High-throughput functional variant screens via in vivo production of single-stranded DNA

Significance We report a methodology for the pooled construction of mutants bearing precise genomic sequence variations and multiplex phenotypic characterization of these mutants using next-generation sequencing (NGS). Unlike existing techniques depending on CRISPR-Cas–directed genomic breaks for genome editing, this strategy instead uses single-stranded DNA produced by a retron element for recombineering. This enables libraries of millions of elements to be constructed and offers relaxed design constraints which permit natural DNA or random variation to be used as inputs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Extensive Attention Mechanisms in Graph Neural Networks for Materials Discovery

We present our research where attention mechanism is extensively applied to various aspects of graph neural net- works for predicting materials properties. As a result, surrogate models can not only replace costly simulations for materials screening but also formulate hypotheses and insights to guide further design exploration. We predict formation energy of the Materials Project and gas adsorption of crystalline adsorbents, and demonstrate the superior performance of our graph neural networks. Moreover, attention reveals important substructures that the machine learning models deem important for a material to achieve desired target properties. Our model is based solely on standard structural input files containing atomistic descriptions of the adsorbent material candidates. We construct novel methodological extensions to match the prediction accuracy of state-of-the-art models some of which were built with hundreds of features at much higher computational cost. We show that sophisticated neural networks can obviate the need for elaborate feature engineering. Our approach can be more broadly applied to optimize gas capture processes at industrial scale.

Cong, Guojing↗
DOE OSTI2021

Security by Design Economics Analysis for Advanced Reactors and Small Modular Reactors Project Interim Report for FY2021

Advanced Reactor and Small Modular Reactor (AR/SMR) designs have the potential to provide clean, reliable baseload energy. Ensuring the capability to deploy these reactors in an economically viable fashion is of interest to industry. A large portion of the expected operating costs of AR/SMRs involves the security of the plant. Security by Design (SeBD) is the practice of including features in the design and construction of the site, with the intent to decrease the operating costs related to security. Quantifying the increase or decrease in the overall lifetime cost to the plant as a result of SeBD is of paramount importance in understanding the disadvantages and benefits of such activities. The National Nuclear Security Administration’s (NNSA) Office of International Nuclear Security (INS) is funding the development of a methodology whereby the capital expenses and operating expenses, as well as the physical security effectiveness, of SeBD can be quantified for AR/SMRs. This report is an interim report on the progress of the work performed by Sandia National Laboratories (SNL), Idaho National Laboratory, and Oak Ridge National Laboratory (ORNL). It is the second annual report on this work.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Summary of FY25 activities on the project Realistic Reaction Evaluations for Fission Products Off Stability (RREFPOS)

Applications such nonproliferation, post-detonation forensics, spent-fuel assay, reactor burnup and design, as well as astrophysics, rely on the accurate description of the neutron interaction with unstable fission products. Current neutron-induced cross-section descriptions for these nuclei are either non-existent or based on simplified assumptions, leading to unquantified impacts on predicted cross-sections. The goal of the Realistic Reaction Evaluations for Fission Products Off Stability (RREFPOS) project is to develop a reproducible methodology leading to a more predictive and realistic new set of evaluated nuclear data, improving the reliability of applications involving fission products off stability. The current report documents the activities related to the RREFPOS project in its first year, corresponding to the Fiscal Year of 2025 (FY25).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Risk Informed, Performance-Based, Technology-Inclusive Regulatory Infrastructure: Technology-Inclusive Determination of Mechanistic Source Terms for Offsite Dose-Related Assessments for Advanced Nuclear Reactor Facilities

This report summarizes a risk informed, performance-based and technology-inclusive approach to determine source terms for dose related assessments at advanced nuclear facilities. This approach uses a graded process which allows both the non-mechanistic source terms calculation methods, which adopt conservative approaches and assumptions based on known physical and chemical principles, and more importantly the mechanistic source term calculation methods, which consider design-specific scenarios and use best estimate models with uncertainty quantification for a range of licensing basis events (LBEs), to be used for the design and licensing of advanced nuclear technologies. The source terms developed with this graded approach, and radionuclide inventories elsewhere in the facility that are determined during source term analysis, can be used to address licensing issues to support the application processes of 10 CFR Part 50 for a construction permit and operating license or 10 CFR Part 52 for a Combined Operating License (COL), Standard Design Certification, Early Site Permit, Standard Design Approval or Manufacturing License. They can also be used for other purposes including equipment environmental qualification, control room habitability analyses, and assessments of severe accident risks in environmental impact statements. There are many advanced reactor concepts being developed including high temperature gas-cooled reactor (HGTR), sodium-cooled fast reactor (SFR), lead-cooled fast reactor (LFR), molten salt reactor (MSR), micro-reactor, etc. The graded approach presented in this report for source terms determination is, to the extent possible, generic to any of these reactor designs and to future reactor designs. This report provides information on the review of the regulatory foundation for use of conservative bounding source terms as well as event-specific mechanistic source terms for advanced nuclear reactor designs.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Update on Full-Scale Retrieval and Transfer System Testing for Pneumatic Conveyance of High-Level Calcine Waste - 20241

The Idaho National Laboratory processed spent nuclear fuel from 1953 to 1994. The process used solvent extraction to separate uranium, resulting in a liquid waste. A calcination process was used to convert the liquid waste to a high-level radioactive solid powder, referred to as calcine. The calcine is stored in stainless steel bins contained within concrete vaults called the Calcined Solids Storage Facilities. There are a total of seven CSSFs. The Calcine Retrieval Project is tasked with retrieving the calcine from the bins of CSSF 1 and pneumatically transferring it to the bins of CSSF 6. CSSF 1 was constructed to be a final calcine repository with no forethought of retrieval. It represents the greatest technical hurdle to calcine extraction of all the CSSFs. The challenges inherent with accessing the calcine, safely extracting it, and securely transporting it are copious and complex. Once the calcine is removed from CSSF1, that facility may be closed, reducing the footprint of waste storage at the INL. The same process for removing Calcine from CSSF1 may then be utilized to remove the calcine from the remaining CSSFs for final treatment and transport to a long-term storage facility. To overcome these inherent challenges with accessing CSSF 1 and extracting the calcine in a timely manner, a full-scale integrated mockup has been constructed. The mockup includes a full-size model of a concentric group of bins from CSSF 1 and a storage vessel representing CSSF 6. All essential elements of the transport design are represented in the Mockup, including motive and makeup air supply (air compressor), a replica of the CSSF6 cyclone, pre-filter, HEPA filter, vacuum pump, and retrieval control devices. Construction on the Mockup was completed in 2018 and testing began in February 2019. It has already proven very beneficial to the CRP. Experience in running the Mockup have aided in the development of retrieval and transport methodologies and the selection of process parameter values. It has also uncovered some unforeseen technological challenges and will continue to be valuable to the testing team as these hurdles are overcome and the process is proven effective. Operations personnel have also benefitted from its use as a training tool and will continue to use the Mockup as a simulator to reproduce problems encountered during extraction and transfer of Calcine from CSSF 1. The knowledge gained during this process will also be of continued benefit as future work is done to remove various types of calcine from the remaining CSSFs. The methodology of safe and secure transfer of radioactive material may be of benefit to others throughout the U.S. Department of Energy complex. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Tuning crosslinking of hybrid preceramic polymers in vat photopolymerization toward controlled ceramic yields

Control of preceramic polymer crosslinking for UV-curable processing is essential for fine 3D printing with high ceramic conversion for sustainable polymer-derived ceramics (PDC) engineering. While various factors influencing ceramic yield have been studied, the systematic exploration of the relationship between crosslinking and ceramic yield, especially when crosslinking increases volatile elements, remains open for further investigation. This study addresses this gap by utilizing vat photopolymerization (VP) additive manufacturing (AM) as a versatile platform for controlling preceramic crosslinking and ceramic yield. By rationally designing and tuning the photochemical crosslinking through digital light processing (DLP), we demonstrate that the ceramic yield can be enhanced from 64% to over 86%, even with added volatile elements. We reveal that the post-pyrolysis ceramic yield can be closely correlated with the pre-pyrolysis crosslinking of the preceramic network represented by its stiffness. This correlation thereby suggests a fast, energy-efficient, non-destructive methodology to predict and improve ceramic yield. Combined with these findings, our one-pot thiol-ene hybridization of polycarbosilane and polycarbosiloxane via DLP offers an exemplary method to generate hybrid preceramic polymers with tailored material properties toward target applications, and potentially even higher ceramic yields. This study thus contributes to achieving better resource- and energy-efficient preceramic polymer and PDC processing routes toward sustainable, advanced organic–inorganic materials manufacturing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Analysis of an Elasto-Hydrodynamic Seal by Using the Reynolds Equation

This paper reports numerical studies of an Elasto-Hydrodynamic (EHD) seal, which is being developed for supercritical CO2 (sCO2) turbomachinery applications. Current sCO2 turbomachinery suffers from high leakage rates, which is creating a major roadblock to the full realization of sCO2 power technology. The high leakage rates not only penalize the efficiencies but also create environmental concerns due to greenhouse effects caused by the increased CO2 discharge to the atmosphere. The proposed EHD seal needs to work at elevated pressures (10–35 MPa) and temperatures (350–700 °C) with low leakage and minimal wear. The unique mechanism of the EHD seal provides a self-regulated constriction effect to restrict the flow without substantial material contact, thereby minimizing leakage and wear. This work utilizes a physics-based modeling approach. The flow through the gradually narrowing seal clearance is modeled by the well-known Reynolds equation in EHD lubrication theory, while the deformation of the seal is modeled by using the governing equations of three-dimensional solid mechanics. As for the solution methodology, COMSOL’s Thin-Film Flow and Solid Mechanics modules were employed with their powerful capabilities. The numerical results were presented and discussed. It was observed that the Reynolds equation fully coupled with the surface deformation was able to successfully capture the constriction effect. The maximum and minimum leakages were calculated to be 2.25 g/s and 0.1 g/s at P = 5.5 MPa and P = 11 MPa for the design seal, respectively. It was interesting to observe that the seal leakage followed a quadratic trend with increasing pressure differential, which can become advantageous for high-pressure applications such as sCO2 power generation technology.

42 ENGINEERING↗
DOE OSTI2020

Electrification Futures Study: Methodological Approaches for Assessing Long-Term Power System Impacts of End-Use Electrification

By its nature, electrification enhances the coupling between the electric sector and end-use sectors. Assessing the impacts of electrification requires both an examination of the complex interactions between sectors and a broader assessment of multiple parts of the energy system. The Electrification Futures Study (EFS) uses several complementary modeling and analysis tools to analyze the impacts of electrification on the U.S. energy system. In particular, the EFS relies on an overarching scenario analysis approach, but through the use of separate modeling approaches designed to assess various electricity demand- and supply-side futures. The primary model employed to generate the supply-side scenarios is the Regional Energy Deployment System (ReEDS) model, which is a capacity expansion model for the U.S. electricity system through 2050. Traditionally, the model has been primarily exercised in scenario analysis that implicitly assumed limited electrification. Because of this assumption, resulting future load profiles are approximated by historical ones, load growth is driven primarily by population and economic growth only, and changes in direct end-use natural gas consumption do not effect natural gas costs for electricity generation. In this report, we (1) reflect the potential for resource sharing between regions given these changes in demand, (2) represent how changes in natural gas consumption in end-use sectors could impact the economics of natural gas-fired generation, and (3) document a new model representation of demand-side flexibility used for the EFS. These improvements to ReEDS are employed for the EFS supply-wide analysis, which is summarized in a companion EFS report titled Electrification Futures Study: Scenarios of Power System Evolution and Infrastructure Development for the United States (Murphy et al. 2019). The data and methods documented in this report could also be adapted for other models with similar scope and limitations as ReEDS, and these data and methods could be used to assess future electric system scenarios.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Generation of localized reactor point kinetics parameters using coupled neutronic and thermal fluid models for pebble-bed reactor transient analysis

The systems analysis of anticipated operating occurrences and design basis accidents for pebble-bed reactor systems requires knowledge of neutron point kinetics equations (PKE) parameters. Typically, the generation of PKE parameters is performed in a global manner using standalone neutronics calculations, without the inclusion of thermal fluid distributions. We utilize Griffin and Pronghorn for generating global and local PKE parameters which includes the use of thermal fluid distributions to account for localized effects. This work establishes a methodology for calculating PKE parameters for a pebble bed reactor with a coupled neutronics/thermal fluids analysis. PKE parameters generated on a global and local basis are compared against a diffusion solve for a typical load-following transient. Locally-generated neutron kinetic parameters are able to reduce the maximum error in the transient power level from 5% to below 1.5%; along with this, bulk temperature errors were reduced from 12 K to 4 K.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗