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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Experimenting Galileo on Board the International Space Station

The SCaN Testbed is an advanced integrated communications system and laboratory facility installed on the International Space Station (ISS) in 2012. The testbed incorporates a set of new generation of Software Defined Radio (SDR) technologies intended to allow researchers to develop, test, and demonstrate new communications, networking, and navigation capabilities in the actual environment of space. Qascom, in cooperation with ESA and NASA, is designing a Software Defined Radio GalileoGPS Receiver capable to provide accurate positioning and timing to be installed on the ISS SCaN Testbed. The GalileoGPS waveform will be operated in the JPL SDR that is constituted by several hardware components that can be used for experimentations in L-Band and S-Band. The JPL SDR includes an L-Band Dorne Margolin antenna mounted onto a choke ring. The antenna is connected to a radio front end capable to provide one bit samples for the three GNSS frequencies (L1, L2 and L5) at 38 MHz, exploiting the subharmonic sampling. The baseband processing is then performed by an ATMEL AT697 processor (100 MIPS) and two Virtex 2 FPGAs. The JPL SDR supports the STRS (Space Telecommunications Radio System) that provides common waveform software interfaces, methods of instantiation, operation, and testing among different compliant hardware and software products. The standard foresees the development of applications that are modular, portable, reconfigurable, and reusable. The developed waveform uses the STRS infrastructure-provided application program interfaces (APIs) and services to load, verify, execute, change parameters, terminate, or unload an application. The project is divided in three main phases. 1)Design and Development of the GalileoGPS waveform for the SCaN Testbed starting from Qascom existing GNSS SDR receiver. The baseline design is limited to the implementation of the single frequency Galileo and GPS L1E1 receiver even if as part of the activity it will be to assess the feasibility of a dual frequency implementation (L1E1+L5E5a) in the same SDR platform.2)Qualification and test the GalileoGPS waveform using ground systems available at the NASA Glenn Research Center. Experimenters can have access to two SCaN Testbed ground based systems for development and verification: the Experimenter Development System (EDS) that is intended to provide initial opportunity for software testing and basic functional validation and the Ground Integration Unit (GIU) that is a high fidelity version of the SCaN Testbed flight system and is therefore used for more controlled final development testing and verification testing.3)Perform in-orbit validation and experimentation: The experimentation phase will consists on the collection of raw measurements (pseudorange, Carrier phase, CN0) in space, assessment on the quality of the measurements and the receiver performances in terms of signal acquisition, tracking, etc. Finally computation of positioning in space (Position, Velocity and time) and assessment of its performance.(Complete abstract in attached document).

Galileo↗
NASA NTRS2004

Performance of the PARCS Testbed Cesium Fountain Frequency Standard

A cesium fountain frequency standard has been developed as a ground testbed for the PARCS (Primary Atomic Reference Clock in Space) experiment, an experiment intended to fly on the International Space Station. We report on the performance of the fountain and describe some of the implementations motivated in large part by flight considerations, but of relevance for ground fountains. In particular, we report on a new technique for delivering cooling and trapping laser beams to the atom collection region, in which a given beam is recirculated three times effectively providing much more optical power than traditional configurations. Allan deviations down to 10 have been achieved with this method.

cesium↗
DOE OSTI2026

Developing Science-based fueling protocols for 250-bar hydrogen tanks onboard hydrogen ferries: Experiments and modeling

Combined modeling and experimental studies are reported of the fueling of a large (28 kg capacity) 250-bar Type IV hydrogen tank of the type being deployed on early hydrogen ferries, such as the MV Sea Change. The primary goal was to determine how such tanks can be successfully fueled with hydrogen (state of charge greater than 97%) within 45 minutes without exceeding the 82 °C temperature limit for such tanks. The modeling studies show that a gas injector is needed to avoid thermal stratification during hydrogen fueling which can result in potential hot spots. Empirically, precooling of the hydrogen to 0 °C was found to be needed in some of the cases examined, as ambient conditions greatly affected the need for a precooling to achieve the 45-minute fill time desired by end users. The experimental results afforded a calibration of the engineering model SOFIL for these large 250-bar tanks, which now enables using SOFIL to predict volume-averaged hydrogen fueling temperatures to an accuracy of ±2.7°C for these tanks. The model can therefore be used to evaluate potential scenarios for development of a standardized fueling methodology for ferries utilizing large Type-IV tanks.

08 HYDROGEN↗
NASA NTRS2019

The ILRS: Approaching 20 Years and Planning for the Future

The International Laser Ranging Service (ILRS) was established by the International Association of Geodesy (IAG) in 1998 to support programs in geodesy, geophysics, fundamental constants and lunar research, and to provide the International Earth Rotation Service with data products that are essential to the maintenance and improvement in the International Terrestrial Reference Frame (ITRF), the basis for metric measurements of changes in the Earth and Earth–Moon system. Other scientific products derived from laser ranging include precise geocentric positions and motions of ground stations, satellite orbits, components of Earth’s gravity field and their temporal variations, Earth Orientation Parameters, precise lunar ephemerides and information about the internal structure of the Moon. Laser ranging systems are already measuring the one-way distance to remote optical receivers in space and are performing very accurate time transfer between remote sites in the Earth and in Space. The ILRS works closely with the IAG’s Global Geodetic Observing System. The ILRS develops (1) the standards and specifications necessary for product consistency, and (2) the priorities and tracking strategies required to maximize network efficiency. The service collects, merges, analyzes, archives and distributes satellite and lunar laser ranging data to satisfy a variety of scientific, engineering, and operational needs and encourages the application of new technologies to enhance the quality, quantity, and cost effectiveness of its data products. The ILRS works with (1) new satellite missions in the design and building of retroreflector targets to maximize data quality and quantity, and (2) science programs to optimize scientific data yield. Since its inception, the ILRS has grown to include forty laser ranging stations distributed around the world. The ILRS stations track more than ninety satellites from low Earth orbit (LEO) to the geosynchronous orbit altitude as well as retroreflector arrays on the surface of the Moon. Applications have been expanded to include time transfer, asynchronous ranging for targets at extended ranges, free space quantum telecommunications, and the tracking of space debris. Laser ranging technology is moving to lower energy, higher repetition rates (kHz), single-photon-sensitive detectors, shorter pulse widths, shorter normal point intervals for faster data acquisition, and increased pass interleaving, automated to autonomous operation with remote access, and embedded software for real-time updates and decision making. An example of pass interleaving is presented for the Yarragadee station (see Fig. 4); tracking of LEO satellites is often accommodated during break in LEO and GNSS passes. New satellites arrays provide more compact targets and work continues on the development of lighter less expensive arrays for satellites and the moon. The service now provides operational ITRF products including daily/ weekly station positions and daily resolution Earth orientation products; the flow of weekly combination of satellite orbit files for LAGEOS/Etalon-1 and -2 has recently been established. New products are under testing through a pilot project on systematic error monitoring currently underway. The article will give an overview of activities underway within the service, paths forward presently envisioned, and current issues and challenges.

Laser retroreflectors↗
NASA NTRS1971

Spaceborne clock system: Some alternatives for a proposed NASA experiment

A spaceborne clock experiment is proposed with the objectives of improving international time and frequency comparisons, studying precise one-way Doppler tracking and one-way ranging techniques, performing relativistic studies, and developing new atomic frequency standards technology. Various alternatives are considered for accomplishing these goals, including the use of existing satellite and earth-based time dissemination systems as well as the development of a new frequency standard for this specific application. One conclusion is that several attractive alternatives already exist for meeting the goal of improved time and frequency dissemination. However, to achieve all the other 4 goals at the NASA-stated levels of accuracy, a spaceborne atomic frequency standard may be required. An analysis of achievements to date with quartz oscillators, rubidium standards, cesium beam standards, hydrogen masers, and several other possibilities leads to the conclusion that cesium and rubidium standards offer the best choices for the experiment as proposed by NASA. The greatest obstacle to a spaceborne atomic standard appears to be its electrical power requirements.

Beehler, R. E.↗
NASA NTRSDate not supplied

Automatic Dependent Surveillance-Broadcast (ADS-B) In-Trail Procedures (ITP)

Aircraft in oceanic and remote non-radar airspace frequently fly for extended periods of time in the same direction, at the same time, along similar flight paths as other aircraft. Since there is no radar surveillance, controllers use procedural separation to ensure that aircraft remain separated. Procedural separation distances are typically larger than radar separation distances and as a result aircraft operating in oceanic airspace are sometimes held at non-optimal flight levels due to conflicting traffic at intervening flight levels. Automatic Dependent Surveillance-Broadcast (ADS-B) In-Trail Procedures (ITP) were developed to enable flight level change maneuvers that would otherwise not be possible with current procedural separation standards. Aircraft operators choosing to equip with an ADS-B transceiver and an appropriate onboard decision support system would be able to take advantage of these procedures when operating in proximity to aircraft equipped with a suitable ADS-B transmitter (“ADS-B Out”). The ability to perform in-trail maneuvers to achieve more time at optimum altitudes could result in more efficient and predictable flight profiles thereby saving fuel and in some cases allowing operators to make beneficial operational decisions. NASA first began developing ADS-B ITP in 2003 as a result of a desire to develop methodologies, concepts, and procedures to reduce separation requirements for future air transportation systems using airborne ADS-B. The objectives were to provide insight into the details necessary to reduce separation requirements for the future and to develop applications that could provide incentives for operators to voluntarily equip with transformational technologies. From 2003 to 2008, NASA conducted research that supported the development of ITP including batch simulations, human-in-the-loop experiments and avionics and separation standards development. This research showed enough maturity and benefit that in 2008, the FAA Surveillance and Broadcast Services (SBS) program adopted ADS-B ITP as one of their three key, near-term applications to make use of ADS-B-In. The FAA developed an agreement with NASA to transition the technology and established an FAA project for the purpose of performing an operational trial of ADS-B ITP in revenue service in the summer of 2011. The objectives of the project are to a) validate the operational performance and economic benefits of ITP; and b) develop and validate ADS-B ITP Minimum Operational Performance Specifications (MOPS) material. As a part of this project, the FAA established agreements with United Airlines and Honeywell. The agreements include the work necessary for the development, certification and installation of onboard systems for twelve United Airlines 747-400s. ITP system development is nearly complete and certification activities are underway. The FAA project has also been working with Oakland Oceanic Control Center (ZOA) and the FAA’s Oceanic and Offshore Operations Office to develop controller procedures and safety analyses that are required to support the flight trial. The FAA has also been working on the development of an ITP Operational Specification that should be approved this April. The presentation will cover some of the key aspects of the development, challenges, and integration required to successfully transition ADS-B ITP from a concept in 2003 to flight trials in revenue service in 2011.

Kenneth M Jones↗
DOE OSTI2024

Anomalies in global SMEFT analyses. A case study of first-row CKM unitarity

Recent developments in the Standard Model analysis of semileptonic charged-current processes involving light quarks have revealed ~ 3σ tensions in Cabibbo universality tests involving meson, neutron, and nuclear beta decays. In this paper, we explore beyond the Standard Model explanations of this so-called Cabibbo Angle Anomaly in the framework of the Standard Model Effective Field Theory (SMEFT), including not only low-energy charged current processes (‘L’), but also electroweak precision observables (‘EW’) and Drell-Yan collider processes (‘C’) that probe the same underlying physics across a broad range of energy scales. The resulting ‘CLEW’ framework not only allows one to test explanations of the Cabibbo Angle Anomaly, but is set up to provide near model-independent analyses with minimal assumptions on the flavor structure of the SMEFT operators. Besides the global analysis, we consider a large number of simpler scenarios, each with a subset of SMEFT operators, and investigate how much they improve upon the Standard Model fit. We find that the most favored scenarios, as judged by the Akaike Information Criterion, are those that involve right-handed charged currents. Additional interactions, namely oblique operators, terms modifying the Fermi constant, and operators involving right-handed neutral currents, play a role if the CDF determination of the W mass is included in the analysis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Results and Limits of Time-Division Multiplexing for the BICEP Array High-Frequency Receivers

Time-division multiplexing is the readout architecture of choice for many ground and space experiments, as it is a very mature technology with proven outstanding low-frequency noise stability, which represents a central challenge in multiplexing. Once fully populated, each of the two BICEP Array high-frequency receivers, observing at 150 GHz and 220/270 GHz, will have 7776 TES detectors tiled on the focal plane. The constraints set by these two receivers required a redesign of the warm readout electronics. The new version of the standard multichannel electronics, developed and built at the University of British Columbia, is presented here for the first time. BICEP Array operates time-division multiplexing readout technology to the limits of its capabilities in terms of multiplexing rate, noise and cross talk, and applies them in rigorously demanding scientific application requiring extreme noise performance and systematic error control. Finally, future experiments like CMB-S4 plan to use TES bolometers with time-division/SQUID-based readout for an even larger number of detectors.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

The future low-temperature geochemical data-scape as envisioned by the U.S. geochemical community

Data sharing benefits the researcher, the scientific community, and the public by allowing the impact of data to be generalized beyond one project and by making science more transparent. However, many scientific communities have not developed protocols or standards for publishing, citing, and versioning datasets. One community that lags in data management is that of low-temperature geochemistry (LTG). This paper resulted from an initiative from 2018 through 2020 to convene LTG and data scientists in the U.S. to strategize future management of LTG data. Through webinars, a workshop, a preprint, a townhall, and a community survey, the group of U.S. scientists discussed the landscape of data management for LTG – the data-scape. Currently this data-scape includes a “street bazaar” of data repositories. This was deemed appropriate in the same way that LTG scientists publish articles in many journals. The variety of data repositories and journals reflect that LTG scientists target many different scientific questions, produce data with extremely different structures and volumes, and utilize copious and complex metadata. Nonetheless, the group agreed that publication of LTG science must be accompanied by sharing of data in publicly accessible repositories, and, for sample-based data, registration of samples with globally unique persistent identifiers. LTG scientists should use certified data repositories that are either highly structured databases designed for specialized types of data, or unstructured generalized data systems. Recognizing the need for tools to enable search and cross-referencing across the proliferating data repositories, the group proposed that the overall data informatics paradigm in LTG should shift from “build data repository, data will come” to “publish data online, cybertools will find”. Funding agencies could also provide portals for LTG scientists to register funded projects and datasets, and forge approaches that cross national boundaries. Finally, the needed transformation of the LTG data culture requires emphasis in student education on science and management of data.

58 GEOSCIENCES↗
DOE OSTI2020

A non-cooperative meta-modeling game for automated third-party calibrating, validating and falsifying constitutive laws with parallelized adversarial attacks

The evaluation of constitutive models, especially for high-risk and high-regret engineering applications, requires efficient and rigorous third-party calibration, validation and falsification. While there are numerous efforts to develop paradigms and standard procedures to validate models, difficulties may arise due to the sequential, manual, and often biased nature of the commonly adopted calibration and validation processes, thus slowing down data collections, hampering the progress towards discovering new physics, increasing expenses and possibly leading to misinterpretations of the credibility and application ranges of proposed models. This work attempts to introduce concepts from game theory and machine learning techniques to overcome many of these existing difficulties. Here, we introduce an automated meta-modeling game where two competing AI agents systematically generate experimental data to calibrate a given constitutive model and to explore its weakness such that the experiment design and model robustness can be improved through competitions. The two agents automatically search for the Nash equilibrium of the meta-modeling game in an adversarial reinforcement learning framework without human intervention. In particular, a protagonist agent seeks to find the more effective ways to generate data for model calibrations, while an adversary agent tries to find the most devastating test scenarios that expose the weaknesses of the constitutive model calibrated by the protagonist. By capturing all possible design options of the laboratory experiments into a single decision tree, we recast the design of experiments as a game of combinatorial moves that can be resolved through deep reinforcement learning by the two competing players. Our adversarial framework emulates idealized scientific collaborations and competitions among researchers to achieve a better understanding of the application range of the learned material laws and prevent misinterpretations caused by conventional AI-based third-party validation. Numerical examples are given to demonstrate the wide applicability of the proposed meta-modeling game with adversarial attacks on both human-crafted constitutive models and machine learning models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Thermal and electric multidomain dynamic model for integration of power grid distribution with behind-the-meter devices

As renewable energy sources like solar and wind power become more integrated into the grid, coordinated control of behind-the-meter devices is crucial for enhancing grid flexibility and reliability and for meeting cost targets, with standardized models being developed to support this transition. The increasing flexibility and uncertainty of integrated renewable energy grids, along with interactions between various subsystems, make traditional steady-state modeling insufficient to capture transient and dynamic behaviors. Current models (e.g., composite load and battery equivalent models) focus on thermodynamic or electrical characteristics but overlook critical electromechanical interactions. This limits the ability to share performance information for grid services and hampers fast dynamic simulations. In addition, motor stalling is usually triggered by a fault event and attributed to the characteristics of the mechanical torque of the motor, resulting in absorption of a large amount of reactive power during the stalling period. Further, this significant withdrawal of reactive power will deteriorate the dynamic voltage stability of power grids and cause delayed voltage recovery. Therefore, an in-depth modeling of the thermodynamics or mechanical torque is essential to study the impacts of the realistic torque characteristics of those behind-the-meter devices on power system voltage stability. This study developed a dynamic multidomain model for building HVAC systems, such as air-source heat pumps, to simulate their thermal and electrical responses to grid transients. The model can accurately predict power metrics with a mean absolute percentage error of 10%, by validating against with power system computer-aided design performance data. Case studies demonstrate the model capability of capturing the transient response to sudden voltage changes, rapid load fluctuations, and system shutdowns respectively. During a sudden voltage drop (30% for 0.1s), a fully loaded heat pump’s motor speed dropped, continued declining, and shut down after 3.6s, with severe power oscillations and a torque spike. A partially loaded unit experienced temporary oscillations but stabilized. Under higher building loads, compressor speed increased from 64% to 100%, with power and torque rising before stabilizing. In safety-triggered shutdowns, power decreased after minor fluctuations, and torque briefly spiked before dropping to zero.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Structure-preserving neural networks for the regularized entropy-based closure of a linear, kinetic, radiative transport equation

The main challenge of large-scale numerical simulation of radiation transport is the high memory and computation time requirements of discretization methods for kinetic equations. In this work, we derive and investigate a neural network-based approximation to the entropy-based closure method to accurately compute the solution of the multi-dimensional moment system with a low memory footprint and competitive computational time. We extend methods developed for the standard entropy-based closure to the regularized entropy-based closures. The main idea is to interpret structure-preserving neural network approximations of the regularized entropy-based closure as a two-stage approximation to the original entropy-based closure. We conduct a numerical analysis of this approximation and investigate optimal parameter choices. Our numerical experiments demonstrate that the method has a much lower memory footprint than traditional methods with competitive computation times and simulation accuracy. The code and all trained networks are provided on GitHub.

entropy closure↗
DOE OSTI2025

Design and full core fuel performance assessment of high burnup cores for 4-loop PWRs

Increasing the fuel discharge burnup of current light water reactors (LWRs) promises reductions in fuel cycle and/or operations costs. By assuming a constant core power density, the economic gain is enabled by better fuel utilization and/or an increased capacity factor. In this effort to investigate greater than 62 MWd/kgU maximum rod average burnup for 110+ kW/l core power density, two core designs have been developed for a standard 17x17, 193 fuel assemblies pressurized water reactor (PWR). The levelized unit cost methodology is employed to evaluate fuel cycle, operation and maintenance, and capital cost impacts and to examine the economic viability of both core design pathways. Core design and optimization are performed using the commercial STUDSVIK code package. Fuel performance analysis is realized in full core configuration via auditing FRAPCON4.1, FAST1.2, and the high-fidelity code BISON. To provide a realistic assessment, the core design process takes into consideration best practices in current PWR core design. It features acceptable performance in terms of various core design constraints on maximum allowable peaking and boron concentration. Gadolinia (Gd2O3) is used as a burnable poison with a maximum of 9 wt% concentration while feeding 89 or 77 fuel assemblies in a 3-batch refueling scheme. Full core fuel performance simulation, which allows for characterization of relevant fuel temperatures, plenum pressures, stresses, and strains, is performed with respect to two bounding burnup levels. Such performance is potentially licensable for the 18-month high burnup core (<68 MWd/kgU peak pin), while it is more challenging for the 24-month high burnup core design pathway (<75 MWd/kgU peak pin). Maximum rod plenum pressure is identified as the most limiting fuel performance parameter. Here, while the scope of the present study focuses on the steady-state plus overpower conditions, the acceptability of the new discharge burnup has to be further assessed by considering uncertainties and impacts under accident scenarios in the future.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Hydrokinetic tidal energy resource assessment following international electrotechnical commission guidelines

Marine renewable energy can be used as a viable energy source to alleviate the impact of the climate crisis and have a carbon-free electricity sector in the future. Especially the energetic tidal streams are an attractive source of clean energy due to the periodic occurrence of high tidal flows daily. However, before any deployment of tidal turbine farms, it is essential to perform a resource assessment depending on the scope and scale of the project. Here, the International Electrotechnical Commission has developed a technical standard for assessing the tidal stream resource "IEC 62600-201 TS" to aid in this effort: determine a particular site's feasibility and perform the project layout design. In this study, we implemented and validated a high-resolution three-dimensional numerical model and provided results following the IEC TS for a project layout design in a highly energetic tidal channel, Tacoma Narrows of Puget Sound, in the State of Washington, USA. Implementation of the guidelines has helped adequately identify the undisturbed theoretical and technical resources with less bias, where the latter included energy extraction from the flow field arranging a hypothetical tidal energy converter (TEC) array. Also, following the standard, we carefully assessed the changes to channel flow properties from TECs, such as the kinetic energy flux and annual energy production (AEP), to provide the detailed information required for a larger project layout design. Ultimately, this work has shown the important role of IEC TS in tidal stream resource assessment, which can simultaneously act as a benchmark for other studies worldwide.

13 HYDRO ENERGY↗
DOE OSTI2020

Artificial linear brush abrasion of coatings for photovoltaic module first-surfaces

Natural soiling and the subsequent necessary cleaning of photovoltaic (PV) modules result in abrasion damage to the cover glass. The durability of the front glass has important economic consequences, including determining the use of anti-reflective and/or anti-soiling coatings as well as the method and frequency of operational maintenance (cleaning). Artificial linear brush abrasion using Nylon 6/12 bristles was therefore examined to explore the durability of representative PV first-surfaces, i.e., the surface of a module incident to direct solar radiation. Specimens examined include silane surface functionalized-, roughened (etched)-, porous silica-coated-, fluoropolymer-coated-, and ceramic (TiO 2 or ZrO 2 /SiO 2 /ZrO 2 /SiO 2 )-coated-glass, which are compared to monolithic-poly(methyl methacrylate) and -glass coupons. Characterization methods used in this study include: optical microscopy, ultraviolet–visible–near-infrared (UV-VIS-NIR) spectroscopy, sessile drop goniometry, white-light interferometry, atomic force microscopy (AFM), and depth-profiling X-ray photoelectron spectroscopy (XPS). The corresponding characteristics examined include: surface morphology, transmittance (i.e., optical performance), surface energy (water contact angle), surface roughness, scratch width and depth, and chemical composition, respectively. The study here was performed to determine coating failure modes; identify characterization methods that can detect nascent failures; compare the durability of popular contemporary coating materials; identify their corresponding damage characteristics; and compare slurry and dry-dust abrasion. This study will also aid in developing an abrasion standard for the PV industry.

14 SOLAR ENERGY↗
DOE OSTI2021

Review on Nonconventional Fibrillation Methods of Producing Cellulose Nanofibrils and Their Applications

The production of cellulose nanofibrils (CNFs) continues to receive considerable attention because of their desirable material characteristics for a variety of consumer applications. There are, however, challenges that remain in transitioning CNFs from research to widespread adoption in the industrial sectors, including production cost and material performance. Here, we cover CNFs produced from nonconventional fibrillation methods as a potential alternative solution. Pretreating biomass by biological, chemical, mechanical, or physical means can render plant feedstocks more facile for processing and thus lower energy requirements to produce CNFs. CNFs from nonconventional fibrillation methods have been investigated for various applications, including films, composites, aerogels, and Pickering emulsifiers. Continued research is needed to develop protocols to standardize the characterization (e.g., degree of fibrillation) of the lignocellulosic fibrillation processes and resulting CNF products to make them more attractive to the industry for specific product applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Adjusting the Energy Profile for CH–O Interactions Leads to Improved Stability of RNA Stem-Loop Structures in MD Simulations

The role of ribonucleic acid (RNA) in biology continues to grow, but insight into important aspects of RNA behavior is lacking, such as dynamic structural ensembles in different environments, how flexibility is coupled to function, and how function might be modulated by small molecule binding. In the case of proteins, much progress in these areas has been made by complementing experiments with atomistic simulations, but RNA simulation methods and force fields are less mature. It remains challenging to generate stable RNA simulations, even for small systems where well-defined, thermostable structures have been established by experiments. Further many different aspects of RNA energetics have been adjusted in force fields, seeking improvements that are transferable across a variety of RNA structural motifs. In this work, the role of weak CH···O interactions is explored, which are ubiquitous in RNA structure but have received less attention in RNA force field development. By comparing data extracted from high-resolution RNA crystal structures to energy profiles from quantum mechanics and force field calculations, it is shown that CH···O interactions are overly repulsive in the widely used Amber RNA force fields. A simple, targeted adjustment of CH···O repulsion that leaves the remainder of the force field unchanged was developed. Then, the standard and modified force fields were tested using molecular dynamics (MD) simulations with explicit water and salt, amassing over 300 μs of data for multiple RNA systems containing important features such as the presence of loops, base stacking interactions as well as canonical and noncanonical base pairing. In this work and others, standard force fields lead to reproducible unfolding of the NMR-based structures. Including a targeted CH···O adjustment in an otherwise identical protocol dramatically improves the outcome, leading to stable simulations for all RNA systems tested.

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

Assessment of Critical Experiment Benchmark Applicability to a Large-Capacity HALEU Transportation Package Concept

This work presents an assessment of the applicability of existing benchmark critical experiments to the criticality safety code validation for a large-capacity high-assay low-enriched uranium (HALEU) transportation package concept. Numerous next-generation nuclear reactor designs require HALEU fuel, which is characterized by an enrichment between 5 and 20 wt% 235 U. The U.S. Department of Energy (DOE) has proposed to recover and downblend highly enriched uranium from DOE-owned used nuclear fuel to accelerate the demonstration of commercially viable microreactor technologies. One element of the infrastructure needed to demonstrate HALEU-fueled reactors is the ability to safely transport enriched product to be used for fuel fabrication. There is uncertainty as to whether existing critical benchmark experiment data are sufficient to support criticality safety code validation for HALEU transportation applications. The anticipated chemical form of the HALEU in the proposed transportation concept is UO 2 with 20 wt% 235 U/U. The concept uses a combination of an existing transportation packaging design and a novel basket design, including borated aluminum flux traps. The basket provides space for 18 reusable, stainless steel canisters that contain the HALEU. In 10 CFR 71, normal conditions of transport (NCTs) and hypothetical accident conditions (HACs) are defined for fissile material transportation packages. NCT and HAC KENO-VI models of the transportation package were developed using the Standardized Computer Analyses for Licensing Evaluation (SCALE) 6.2.3 computer code package, and optimum moderation conditions were determined using the SCALE SAMPLER sequence. The SCALE Tools for Sensitivity and Uncertainty Analysis Methodology Implementation (TSUNAMI) sequences were then used to compare the neutronic characteristics of 1584 International Criticality Safety Benchmark Evaluation Project benchmark critical experiments with the NCT and HAC HALEU transportation models. The TSUNAMI integral correlation coefficient c k was the criterion used to rank neutronic similarity. Thirty-four experiments were identified as similar (c k ≥ 0.9) to the NCT model, and 55 experiments were identified as similar to the HAC model. Hundreds of experiments were also identified as at least marginally similar (c k ≥ 0.8) to both models. The results indicate that additional critical experiments are unlikely to be needed to support HALEU transportation criticality safety analyses for package concepts similar to the concept package analyzed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗