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DOE OSTI2024

Nonadiabatic Derivative Couplings through Multiple Franck–Condon Modes Dictate the Energy Gap Law for Near and Short-Wave Infrared Dye Molecules

Near infrared (NIR, 700–1000 nm) and short-wave infrared (SWIR, 1000–2000 nm) dye molecules exhibit significant nonradiative decay rates from the first singlet excited state to the ground state. While these trends can be empirically explained by a simple energy gap law, detailed mechanisms of nearly universal behavior have remained unsettled for many cases. Theoretical and experimental results for two representative NIR/SWIR dye molecules reported here clarify the key mechanism for the observed energy gap law behavior. It is shown that the first derivative nonadiabatic coupling terms serve as major coupling pathways for nonadiabatic decay processes from the first excited singlet state to the ground state for these NIR and SWIR dye molecules and that vibrational modes other than the highest frequency modes also make significant contributions to the rate. Finally, this assessment is corroborated by further theoretical comparison with possible alternative mechanisms of intersystem crossing to triplet states and also by comparison with experimental data for deuterated molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Accuracy, Bias, and Improvements in Mapping Crops and Cropland across the United States Using the USDA Cropland Data Layer

The U.S. Department of Agriculture’s (USDA) Cropland Data Layer (CDL) is a 30 m resolution crop-specific land cover map produced annually to assess crops and cropland area across the conterminous United States. Despite its prominent use and value for monitoring agricultural land use/land cover (LULC), there remains substantial uncertainty surrounding the CDLs’ performance, particularly in applications measuring LULC at national scales, within aggregated classes, or changes across years. To fill this gap, we used state- and land cover class-specific accuracy statistics from the USDA from 2008 to 2016 to comprehensively characterize the performance of the CDL across space and time. We estimated nationwide area-weighted accuracies for the CDL for specific crops as well as for the aggregated classes of cropland and non-cropland. We also derived and reported new metrics of superclass accuracy and within-domain error rates, which help to quantify and differentiate the efficacy of mapping aggregated land use classes (e.g., cropland) among constituent subclasses (i.e., specific crops). We show that aggregate classes embody drastically higher accuracies, such that the CDL correctly identifies cropland from the user’s perspective 97% of the time or greater for all years since nationwide coverage began in 2008. We also quantified the mapping biases of specific crops throughout time and used these data to generate independent bias-adjusted crop area estimates, which may complement other USDA survey- and census-based crop statistics. Our overall findings demonstrate that the CDLs provide highly accurate annual measures of crops and cropland areas, and when used appropriately, are an indispensable tool for monitoring changes to agricultural landscapes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Combining pairwise structural similarity and deep learning interface contact prediction to estimate protein complex model accuracy in CASP15

Abstract Estimating the accuracy of quaternary structural models of protein complexes and assemblies (EMA) is important for predicting quaternary structures and applying them to studying protein function and interaction. The pairwise similarity between structural models is proven useful for estimating the quality of protein tertiary structural models, but it has been rarely applied to predicting the quality of quaternary structural models. Moreover, the pairwise similarity approach often fails when many structural models are of low quality and similar to each other. To address the gap, we developed a hybrid method (MULTICOM_qa) combining a pairwise similarity score (PSS) and an interface contact probability score (ICPS) based on the deep learning inter‐chain contact prediction for estimating protein complex model accuracy. It blindly participated in the 15th Critical Assessment of Techniques for Protein Structure Prediction (CASP15) in 2022 and performed very well in estimating the global structure accuracy of assembly models. The average per‐target correlation coefficient between the model quality scores predicted by MULTICOM_qa and the true quality scores of the models of CASP15 assembly targets is 0.66. The average per‐target ranking loss in using the predicted quality scores to rank the models is 0.14. It was able to select good models for most targets. Moreover, several key factors (i.e., target difficulty, model sampling difficulty, skewness of model quality, and similarity between good/bad models) for EMA are identified and analyzed. The results demonstrate that combining the multi‐model method (PSS) with the complementary single‐model method (ICPS) is a promising approach to EMA.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Inorganic Alterations in Unconventional Shale Reservoirs: Importance of Additive and Base Fluid Chemistry

The effective development of unconventional petroleum systems requires the use of significant water resources. In an effort to reduce the consumption of freshwater resources for hydraulic fracturing, highly saline produced waters are increasingly recycled for use as a base fluid. However, there are significant knowledge gaps regarding potential water–rock interactions resulting from the introduction of produced waters and associated additives into shale reservoirs such as formation and deposition of mineral scale, which can negatively affect hydrocarbon production through wellbore restriction and damage to hydraulically generated fractures. To assess the impacts of field stimulation practices in the subsurface, a series of laboratory experiments were completed using (a) three distinct sedimentary rock formations of the Midland Basin (Texas, USA) and (b) additives with two different base fluids: municipal fresh water and clean brine. The experimental approach used relevant injection sequences and mixing ratios in specialized reactors for 3 weeks. Static pressurized experiments and nonpressurized time-resolved experiments were undertaken. The resulting solids and liquids were analyzed by using a variety of laboratory- and synchrotron-based techniques. The use of an acid spearhead (15% HCl) resulted in texturing of both clay-rich and calcareous shales, which can temporarily enhance porosity but subsequently result in mineral scale deposition. The primary matrix scale was Fe(III)-bearing phases, which occurred in all experiments regardless of base fluid chemistry. Additionally, strontium sulfate (SrSO 4 ) precipitated on shale surfaces when clean brines were used. It was concluded that clean brine was the main source of Sr 2+ species, while persulfate breaker degradation and oxidation of pyrite were the sources of SO 4 2– . Sulfate scaling was more pronounced in clay-rich shales, suggesting that Sr sorption is important for promoting celestite formation. This work demonstrates that mineral scale deposition is a complex phenomenon, whereby the type and proportions of various mineral phases are determined from reservoir alteration processes and coprecipitation of constituents from injection fluids. In conclusion, the experimental results shown here should be considered when evaluating different base fluids and additives in order to mitigate mineral precipitation in unconventional shale reservoirs, which could result in reservoir degradation.

Jew, Adam D. [SLAC National Accelerator Laboratory↗

DOE OSTI2021

National Demonstration Reactor Siting Study—Phase I (Revision 1)

In 2020, the Department of Energy Office of Nuclear Energy (DOE-NE) initiated the Advanced Reactor Demonstration Program (ARDP), with the goal of demonstrating two advanced reactor designs within the next five to seven years. When evaluating challenges in meeting this deadline, the newly established National Reactor Innovation Center (NRIC) determined that there was a limited number of well-characterized sites that could support this time-sensitive demonstration requirement. To close this gap, NRIC initiated a two-phase joint analytic effort including DOE, National Laboratory, and academic partners to examine demonstration reactor siting alternatives. The first phase of the study, which is documented in this report, describes the development of a methodology for site assessment and a preliminary assessment of a limited number of known siting alternatives. Revision 1 of this report includes 3 additional (13 total) siting alternatives and 2 additional (4 total) example scenarios.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRSDate not supplied

TPSAS-NF1676L-13635-DND

Objectives of AePW: Assess state-of-the-art Computational Aeroelasticity (CAe) methods as practical tools for the prediction of static and dynamic aeroelastic phenomena and responses on relevant geometries. - Perform comparative computational studies on selected test cases - Identify errors & uncertainties in computational aeroelastic methods - Identify gaps in existing aeroelastic databases - Provide roadmap of path forward (additional existing data sets, new experimental data sets, and analytical methods developments).

Walt Silva↗

NASA NTRS2022

Using OSSEs to Evaluate the Impacts of Geostationary Infrared Sounders

An observing system simulation experiment (OSSE) was performed to assess the impact of assimilating hyperspectral infrared (IR) radiances from geostationary orbit on numerical weather prediction, with a focus on the proposed sounder on board the Geostationary Extended Observations (GeoXO) program’s central satellite. Infrared sounders on a geostationary platform would fill several gaps left by IR sounders on polar-orbiting satellites, and the increased temporal resolution would allow the observation of weather phenomena evolution. The framework for this OSSE was the Global Modeling and Assimilation Office (GMAO) OSSE system, which includes a full suite of meteorological observations. The experiment additionally assimilated four identical IR sounders from geostationary orbit to create a “ring” of vertical profiling observations. Based on the experimentation, assimilation of the IR sounders provided a beneficial impact on the analyzed mass and wind fields, particularly in the tropics, and produced an error reduction in the initial 24–48 h of the subsequent forecasts. Specific attention was paid to the impact of the GeoXO Sounder (GXS) over the contiguous United States (CONUS) as this is a region that is well-observed and as such difficult to improve. The forecast sensitivity to observation impact (FSOI) metric, computed across all four synoptic times over the CONUS, reveals that the GXS had the largest impact on the 24-h forecast error of the assimilated hyperspectral infrared satellite radiances as measured using a moist energy error norm. Based on this analysis, the proposed GXS has the potential to improve numerical weather prediction globally and over the CONUS.

OSSE↗

NASA NTRSDate not supplied

Segmented Hexagonal Antenna Reflector Concentrically Stacked Using Shape Memory Composite Tubular Hinges

A new architecture for solid surface reflector antennas scalable to sizes greater than 10 m is presented. The design combines the compact, lightness and simplicity characteristics of advanced deployable structures to create sub-reflectors that can be assembled in space into larger units using a robotic arm and operations under development by a related parallel project. The seven-panel hexagonal sub-reflector is divided into hexagonal panels of that efficiently stack concentrically and vertically. The central panel is connected to each side panel on the back side by a pair of tubular shape memory composite hinges that enable the required deployment kinematics. A secondary mechanism ultimately closes the interpanel gap. The focus of the paper is on the development of the sub-reflector elements, namely the tubular hinges that use embedded heaters and sensors for actuation, the actuation mechanisms, and the lightweight sandwich construction panels. A finite element analysis parametric study assessed how design features of the hinge affect its stowage and deployment dynamics. The component fabrication and testing plans for the two-panel assembly breadboard model are outlined.

deployable reflectors↗

NASA NTRSDate not supplied

Segmented Hexagonal Antenna Reflector Concentrically Stacked Using Shape Memory Composite Tubular Hinges

deployable reflectors↗

NASA NTRS2014

An Approach for Performance Assessments of Extravehicular Activity Gloves

The Space Suit Assembly (SSA) Development Team at NASA Johnson Space Center has invested heavily in the advancement of rear‐entry planetary exploration suit design but largely deferred development of extravehicular activity (EVA) glove designs, and accepted the risk of using the current flight gloves, Phase VI, for unique mission scenarios outside the Space Shuttle and International Space Station (ISS) Program realm of experience. However, as design reference missions mature, the risks of using heritage hardware have highlighted the need for developing robust new glove technologies. To address the technology gap, the NASA Game‐Changing Technology group provided start‐up funding for the High Performance EVA Glove (HPEG) Project in the spring of 2012. The overarching goal of the HPEG Project is to develop a robust glove design that increases human performance during EVA and creates pathway for future implementation of emergent technologies, with specific aims of increasing pressurized mobility to 60% of barehanded capability, increasing the durability by 100%, and decreasing the potential of gloves to cause injury during use. The HPEG Project focused initial efforts on identifying potential new technologies and benchmarking the performance of current state of the art gloves to identify trends in design and fit leading to establish standards and metrics against which emerging technologies can be assessed at both the component and assembly levels. The first of the benchmarking tests evaluated the quantitative mobility performance and subjective fit of two sets of prototype EVA gloves developed ILC Dover and David Clark Company as compared to the Phase VI. Both companies were asked to design and fabricate gloves to the same set of NASA provided hand measurements (which corresponded to a single size of Phase Vi glove) and focus their efforts on improving mobility in the metacarpal phalangeal and carpometacarpal joints. Four test subjects representing the design‐to hand anthropometry completed range of motion, grip/pinch strength, dexterity, and fit evaluations for each glove design in pressurized conditions, with and without thermal micrometeoroid garments (TMG) installed. This paper provides a detailed description of hardware and test methodologies used and lessons learned.

Aitchison, Lindsay↗

DOE OSTI2022

Optimization-based modeling and economic comparison of membrane distillation configurations for application in shale gas produced water treatment

Membrane distillation (MD) is an emerging membrane technology with great potential for treatment of hypersaline wastewater generated by unconventional (shale) oil and gas reservoirs. However, the low energy efficiency of this technology makes the operating cost of MD systems relatively high, especially in the absence of waste heat. There are several MD configurations with inherent advantages and disadvantages and varying performance. As such, there is a need for thermo-economic optimization of MD systems in a systematic manner to assess their economic performance. Here we present an optimization framework to model and compare the performance of six MD configurations (DCMD, AGMD, PGMD, CGMD, SGMD, and VMD) in continuous recirculation mode for treatment of hypersaline wastewater. The optimization results show that AGMD with small gap size operated at low stream Reynolds number outperforms all other configurations with treatment cost of 4.57 US $/m 3 of feed. However, restricting the system design to more practically relevant operating conditions, such as higher Reynolds number and larger gap size, diminishes the cost superiority of AGMD over other configurations. We also observed that treatment cost using PGMD configuration approaches those of CGMD and DCMD, particularly when modules with small gaps are used.

42 ENGINEERING↗

DOE OSTI2025

Geospatial analysis of freight accessibility and job attraction: The role of interstate ramps, airports, ports, and rail

The number of jobs within an industry is significantly influenced by geographical location, with transportation infrastructure playing a key role. While previous research has largely focused on how access to jobs affects employment, less attention has been given to how transportation infrastructure impacts business operations and job attraction. Here, this study addresses this gap by examining how the ease of transporting products to key transportation facilities affects job numbers in freight-intensive industries. Using job data from the Longitudinal Employment Household Dynamics dataset at the Census Tract level, we applied a non-parametric model to assess the impact of proximity to interstate ramps, rail intermodals, ports, and airports. Our analysis revealed that closer transportation infrastructure generally has a greater impact on employment. Specifically, interstate ramps are crucial for attracting jobs, particularly in rural areas, while airport proximity is essential for industries dealing with high-value, time-sensitive goods, as seen notably in Massachusetts. The importance of transportation facilities varies considerably across states and industries. The findings and method in this study can be used by transportation agencies for freight planning.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2023

The research challenges in security and safeguards for nuclear fission batteries

This paper discusses the nuclear security and safeguards research challenges presented by the development and deployment of nuclear fission batteries. These are defined as easily transportable and deployable nuclear systems which are designed to operate either unattended or autonomously. We start by defining the current landscape of domestic and international safeguards and security and discuss how it can be affected by the introduction these new nuclear systems. We then specifically discuss the technology gaps and technologies to be developed to facilitate their practical deployment. We find that, as expected, we can leverage conclusions from existing security and safeguards studies for small modular rectors and develop bespoke target set analyses to inform security postures based on probabilistic risk assessment. We find also that specific fission battery security economic analysis tools are needed and security by design must be applied early. However, the most important finding is that these new systems will require a new comprehensive set of cyber tools covering transportation, installation, operation, maintenance security of the fission battery systems. Altogether, we find that the development of the necessary security and safeguards requirements at the design phase of such a technology will be of great benefit in the smooth deployment of this modern nuclear energy system.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS2014

Flash Infrared Thermography Contrast Data Analysis Technique

This paper provides information on an IR Contrast technique that involves extracting normalized contrast versus time evolutions from the flash thermography inspection infrared video data. The analysis calculates thermal measurement features from the contrast evolution. In addition, simulation of the contrast evolution is achieved through calibration on measured contrast evolutions from many flat-bottom holes in the subject material. The measurement features and the contrast simulation are used to evaluate flash thermography data in order to characterize delamination-like anomalies. The thermal measurement features relate to the anomaly characteristics. The contrast evolution simulation is matched to the measured contrast evolution over an anomaly to provide an assessment of the anomaly depth and width which correspond to the depth and diameter of the equivalent flat-bottom hole (EFBH) similar to that used as input to the simulation. A similar analysis, in terms of diameter and depth of an equivalent uniform gap (EUG) providing a best match with the measured contrast evolution, is also provided. An edge detection technique called the half-max is used to measure width and length of the anomaly. Results of the half-max width and the EFBH/EUG diameter are compared to evaluate the anomaly. The information provided here is geared towards explaining the IR Contrast technique. Results from a limited amount of validation data on reinforced carbon-carbon (RCC) hardware are included in this paper.

Koshti, Ajay↗

DOE OSTI2022

An independent analysis of bias sources and variability in wind plant pre-construction energy yield estimation methods

The wind resource assessment community has long had the goal of reducing the bias between wind plant pre-construction energy yield assessment (EYA) and the observed annual energy production (AEP). This comparison is typically made between the 50% probability of exceedance (P50) value of the EYA and the long-term corrected operational AEP (hereafter OA P50), and is known as the P50 bias. The industry has critically lacked an independent analysis of bias reduction investigated across multiple consultants to identify the greatest sources of uncertainty and variance in the EYA process and the best opportunities for uncertainty reduction. The present study addresses this gap by benchmarking consultant methodologies against each other and against operational data at a scale not seen before in industry collaborations. We consider data from 10 wind plants and evaluate discrepancies between eight consultancies in the steps taken from estimates of gross to net energy. Consultants tend to overestimate the gross energy produced at the turbines and then compensate by further overestimating downstream losses, leading to a mean P50 bias near zero, still with significant variability among the individual wind plants. Within our data sample, we find that consultant estimates of all loss categories, except environmental losses, tend to reduce the project-to-project variability of the P50 bias. The disagreement between consultants, however, remains flat throughout the addition of losses. Finally, we find that differences in consultants’ estimates of project performance can lead to differences up to $10/MWh in the levelized cost of energy for a wind plant.

Todd, Austin C.↗

DOE OSTI2022

Assessing the Effectiveness of Large-Scale Environmental Restoration: Challenges and Opportunities

A recent National Academies consensus report addresses monitoring and assessment of cumulative effects of large-scale and multiple restoration projects within the context of long-term environmental change. Fines and penalties from the Deepwater Horizon oil spill in the Gulf of Mexico (GoM) have supported hundreds of restoration projects at spatial scales not often possible in the past. Here, in this paper, the report committee members and staff provide personal reflections from our time working on the study. We found that gaps in data collection, issues with data accessibility, and a lack of synthesis and analysis are hindering the ability to answer a basic question: What are the impacts of these many restoration efforts on improving ecosystem health and productivity in the GoM at the regional and Gulf wide scale? Restoration efforts are occurring in environments where many trends are changing and exhibiting higher variability than in the past, suggesting that previously successful restoration practices may no longer be adequate to compensate for the effects of environmental changes and variability. Our proposed approach to these challenges includes employing emerging monitoring technologies; using conceptual models; devising an adaptive management framework; rethinking restoration outcome goals; assessing cumulative effects; and undertaking rigorous synthesis and analysis of existing information on long-term environmental trends and restoration efforts. Restoration scientists and practitioners working in the GoM have an unprecedented opportunity to demonstrate large-scale environmental recovery if advances in monitoring, synthesis, assessment, and action are taken quickly. We are cautiously optimistic that, with mid-course adjustments, continued progress toward large-scale environmental recovery is possible.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2015

Preparing for Mars: The Evolvable Mars Campaign 'Proving Ground' Approach

As the National Aeronautics and Space Administration (NASA) prepares to extend human presence beyond Low Earth Orbit, we are in the early stages of planning missions within the framework of an Evolvable Mars Campaign. Initial missions would be conducted in near-Earth cis-lunar space and would eventually culminate in extended duration crewed missions on the surface of Mars. To enable such exploration missions, critical technologies and capabilities must be identified, developed, and tested. NASA has followed a principled approach to identify critical capabilities and a "Proving Ground" approach is emerging to address testing needs. The Proving Ground is a period subsequent to current International Space Station activities wherein exploration-enabling capabilities and technologies are developed and the foundation is laid for sustained human presence in space. The Proving Ground domain essentially includes missions beyond Low Earth Orbit that will provide increasing mission capability while reducing technical risks. Proving Ground missions also provide valuable experience with deep space operations and support the transition from "Earth-dependence" to "Earth-independence" required for sustainable space exploration. A Technology Development Assessment Team identified a suite of critical technologies needed to support the cadence of exploration missions. Discussions among mission planners, vehicle developers, subject-matter-experts, and technologists were used to identify a minimum but sufficient set of required technologies and capabilities. Within System Maturation Teams, known challenges were identified and expressed as specific performance gaps in critical capabilities, which were then refined and activities required to close these critical gaps were identified. Analysis was performed to identify test and demonstration opportunities for critical technical capabilities across the Proving Ground spectrum of missions. This suite of critical capabilities is expected to provide the foundation required to enable a variety of possible destinations and missions consistent with the Evolvable Mars Campaign.. The International Space Station will be used to the greatest extent possible for exploration capability and technology development. Beyond this, NASA is evaluating a number of options for Proving Ground missions. An "Asteroid Redirect Mission" will demonstrate needed capabilities (e.g., Solar Electric Propulsion) and transportation systems for the crew (i.e., Space Launch System and Orion) and for cargo (i.e., Asteroid Redirect Vehicle). The Mars 2020 mission and follow-on robotic precursor missions will gather Mars surface environment information and will mature technologies. NASA is considering emplacing a small pressurized module in cis-lunar space to support crewed operations of increasing duration and to serve as a platform for critical exploration capabilities testing (e.g., radiation mitigation; extended duration deep space habitation). In addition, "opportunistic mission operations" could demonstrate capabilities not on the Mars critical path that may, nonetheless, enhance exploration operations (e.g., teleoperations, crew assisted Mars sample return). The Proving Ground may also include "pathfinder" missions to test and demonstrate specific capabilities at Mars (e.g., entry, descent, and landing). This paper describes the (1) process used to conduct an architecture-driven technology development assessment, (2) exploration mission critical and supporting capabilities, and (3) approach for addressing test and demonstration opportunities encompassing the spectrum of flight elements and destinations consistent with the Evolvable Mars Campaign.

Bobskill, Marianne R.↗

DOE OSTI2024

Theoretical Assessment of the Transition Between Electron Emission Mechanisms for Nonplanar Diodes

Theoretically and computationally describing the operation of nanodiodes requires characterizing the transitions between multiple electron emission mechanisms for nanodiodes with complicated geometries. This motivates our development of techniques to determine when simplified theories for individual mechanisms suffice compared to more complete, but more computationally expensive, models. Leveraging recent theories that define a canonical gap distance to translate planar theory to nonplanar diodes, we derive the conditions for the transitions among thermal emission, field emission, and space-charge-limited current density (SCLCD) in vacuum and with collisions for non-Cartesian coordinate systems, including spherical, cylindrical, and prolate spheroidal coordinate systems. Particle-in-cell (PIC) simulations of the current density as a function of applied voltage for a tip-to-plate geometry in vacuum agreed qualitatively with the asymptotes for thermal emission at low voltage and SCLCD at higher voltage using the canonical gap distance. As a result, this demonstrates the utility of this approach for guiding system design and suggests future extensions to save simulation time for more realistic geometries that are more computationally expensive.

Conformal mapping↗