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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

SU-E-J-44: A Novel Approach to Quantify Patient Setup and Target Motion for Real-Time Image-Guided Radiotherapy (IGRT)

Purpose Isocenter shifts and rotations to correct patient setup errors and organ motion cannot remedy some shape changes of large targets. We are investigating new methods in quantification of target deformation for realtime IGRT of breast and chest wall cancer. Methods Ninety-five patients of breast or chest wall cancer were accrued in an IRB-approved clinical trial of IGRT using 3D surface images acquired at daily setup and beam-on time via an in-room camera. Shifts and rotations relating to the planned reference surface were determined using iterative-closest-point alignment. Local surface displacements and target deformation are measured via a ray-surface intersection and principal component analysis (PCA) of external surface, respectively. Isocenter shift, upper-abdominal displacement, and vectors of the surface projected onto the two principal components, PC1 and PC2, were evaluated for sensitivity and accuracy in detection of target deformation. Setup errors for some deformed targets were estimated by superlatively registering target volume, inner surface, or external surface in weekly CBCT or these outlines on weekly EPI. Results Setup difference according to the inner-surface, external surface, or target volume could be 1.5 cm. Video surface-guided setup agreed with EPI results to within < 0.5 cm while CBCT results were sometimes (∼20%) different from that of EPI (>0.5 cm) due to target deformation for some large breasts and some chest walls undergoing deep-breath-hold irradiation. Square root of PC1 and PC2 is very sensitive to external surface deformation and irregular breathing. Conclusion PCA of external surfaces is quick and simple way to detect target deformation in IGRT of breast and chest wall cancer. Setup corrections based on the target volume, inner surface, and external surface could be significant different. Thus, checking of target shape changes is essential for accurate image-guided patient setup and motion tracking of large deformable targets. NIH grant for the first author as cionsultant and the last author as the PI.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Designing a Framework for Solving Multiobjective Simulation Optimization Problems

Multiobjective simulation optimization (MOSO) problems are optimization problems with multiple conflicting objectives, where evaluation of at least one of the objectives depends on a black-box numerical code or real-world experiment, which we refer to as a simulation. Whereas an extensive body of research is dedicated to developing new algorithms and methods for solving these and related problems, it is challenging and time-consuming to integrate these techniques into real-world production-ready solvers. This is partly because of the diversity and complexity of modern state-of-the-art MOSO algorithms and methods and partly because of the complexity and specificity of many real-world problems and their corresponding computing environments. The complexity of this problem is only compounded when introducing potentially complex and/or domain-specific surrogate-modeling techniques, problem formulations, design spaces, and data acquisition functions. Here, this paper carefully surveys the current state of the art in MOSO algorithms, techniques, and solvers, as well as problem types and computational environments where MOSO is commonly applied. We then present several key challenges in the design of a parallel multiobjective simulation optimization framework (ParMOO) and how they have been addressed. Finally, we provide two case studies demonstrating how customized ParMOO solvers can be quickly built and deployed to solve real-world MOSO problems.

engineering design optimization↗
DOE OSTI2020

MESOSCALE THERMAL TRANSPORT MEASUREMENTS OF MULTI-PHASE AND POROUS NUCLEAR FUELS USING A SQUARE-WAVE PULSE THERMOREFLECTANCE TECHNIQUE

The safe and efficient operation of nuclear reactors require accurate knowledge of peak temperatures in the fuel assemblies. The temperature profiles are governed by the thermal transport properties of the fuel, namely the thermal conductivities (k) and thermal diffusivities (D). These values can be very difficult to measure as they are known to vary considerably from the measured bulk values of the fresh fuel, and quickly degrade with increasing burnup [1 -3] . Laser-based techniques have been effectively used for non-destructive and non-contact thermal transport measurements of a wide variety of materials, including nuclear materials [4-6] that would otherwise prove too hazardous or difficult to measure otherwise. In this study, a new thermoreflectance technique known as square-pulse transient thermoreflectance (SPTR) is described and used to determine the mesoscale thermal diffusivity of both uranium sesquisilicide (U3Si2) and uranium nitride (UN) phases in a composite fuel with micron level spatial resolution [7]. This technique employs a rapid train of square-wave pulses from an excitation laser to create a periodic heat flux on a gold coated sample surface. Surface adsorption results in transient film temperatures and hence rapid fluctuations in thermoreflectance that can be measured via a detection laser coupled with a digital oscilloscope. The lasers are coaxially focused on the sample surface, allowing for a sample measurement area of a single convolved laser spot size (~2 µm). A sensitivity analysis was conducted to identify key measurement parameters of this technique using reference materials with a range of thermal conductivities comparable to those of both ceramic, composite, and metal nuclear fuel types (1.4 – 27.2 W/m-K). The reference materials were measured using the new technique as well as a spatial-domain thermoreflectance technique (SDTR) previously reported for a comparison [8]. Additionally, measurements of several U3Si2 and UN phase regions of a polished UN/U3Si2 (70/30 vol.%) sample were taken, and the resulting calculated D values are reported, with both techniques showing excellent agreement between samples. This technique was used to scan a multiphase region at 5 micron increments to generate a local diffusivity map, demonstrating the utility of the techniques for measuring thermal transport properties in specimens with precipitates and secondary phases. Furthermore, the technique is currently being applied to measure thermal properties of Fast Flux Test Reactor (FFTR) irradiated metal fuel specimens whose porous microstructure make it very difficult to measure using other techniques. Comparison of the local scale measurements are compared with the pre-irradiated fuel samples to show the degradation of thermal transport in fuels due to pores from fission gas bubbles and other irradiation induced defects.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Complex Dependence of Calcite Crack Kinetics on Salinity: The Role of DLVO and Hydration Forces

Abstract Subcritical crack growth (SCG) plays an important role in many geological processes such as delayed earth rupture and rock weathering. The complex dependency of SCG on the in‐crack fluid chemistry, however, is still poorly understood. In this study, we utilize the newly developed surface force‐based fracture theory (SFFT) to elucidate the relative contributions of surface forces and solute transport to the crack growth kinetics of calcite in NaCl solutions. Expanding on Barenblatt's cohesive crack model, SFFT introduces an effective stress intensity at the crack tip that encompasses all the relevant intermolecular forces across the crack in addition to the external far‐field stresses. The nonlinear system of equations portraying the crack opening profile, the solute distribution in a propagating crack, and the crack growth velocity are numerically solved via an implicit scheme. After carefully calibrating the model for calcite‐water systems, the SFFT is used to predict the SCG response of calcite at different NaCl concentrations, based on various hypotheses. These predictions are then compared to existing SCG data from the literature. We demonstrate that the experimentally observed variation of SCG rate with NaCl concentration cannot be explained solely by DLVO forces (electrostatic and Van der Waals interactions). This can be remediated by introducing an exponentially decaying hydration force with a nonlinear, nonmonotonic dependence on NaCl concentration. Furthermore, we demonstrate that accounting for both diffusive and advective transport of ions is important in explaining the absence of a stage‐II SCG response for calcite in electrolyte solutions. Plain Language Summary Subcritical crack growth (SCG) refers to the slow propagation of cracks in materials under a stress below the threshold for catastrophic failure. SCG is a key process in many geological events, for example, delayed earth ruptures and rock weathering. New initiatives such as underground CO 2 and H 2 storage in carbonate reservoirs further call for better understanding of SCG in carbonate minerals subjected to varying fluid chemistry. This study examines the SCG of calcite, a key mineral found in carbonate rocks, intergranular cement in sandstones, and filling material in mineral veins and faults, determining their deformation and strength. A mathematical model is developed to describe how the crack opens and propagates, how solutes (like salts) distribute within the crack, and how the crack surfaces interact with each other. We used the model to predict calcite SCG in water at different salt concentrations and compared it with experimental data. Our results revealed that the hydration force is the dominating factor in determining the complex, non‐linear dependency of SCG on salinity. We also found that both the movement of ions by diffusion and by bulk water flow are crucial for explaining the SCG rates, especially when the cracks grow quickly. Key Points Surface Force‐Based Fracture Theory predicts the complex subcritical crack growth patterns of calcite crystals immersed in NaCl solutions Results highlight the dominant role of hydration forces in altering the fracture behavior of calcite compared to VdW and electric double‐layer forces Advective solute transport explains the absence of stages‐II and ‐III subcritical crack growth responses in solid‐liquid systems

DLVO↗
DOE OSTI2015

SU-F-BRA-13: Knowledge-Based Treatment Planning for Prostate LDR Brachytherapy Based On Principle Component Analysis

Purpose: To create a knowledge-based algorithm for prostate LDR brachytherapy treatment planning that standardizes plan quality using seed arrangements tailored to individual physician preferences while being fast enough for real-time planning. Methods: A dataset of 130 prior cases was compiled for a physician with an active prostate seed implant practice. Ten cases were randomly selected to test the algorithm. Contours from the 120 library cases were registered to a common reference frame. Contour variations were characterized on a point by point basis using principle component analysis (PCA). A test case was converted to PCA vectors using the same process and then compared with each library case using a Mahalanobis distance to evaluate similarity. Rank order PCA scores were used to select the best-matched library case. The seed arrangement was extracted from the best-matched case and used as a starting point for planning the test case. Computational time was recorded. Any subsequent modifications were recorded that required input from a treatment planner to achieve an acceptable plan. Results: The computational time required to register contours from a test case and evaluate PCA similarity across the library was approximately 10s. Five of the ten test cases did not require any seed additions, deletions, or moves to obtain an acceptable plan. The remaining five test cases required on average 4.2 seed modifications. The time to complete manual plan modifications was less than 30s in all cases. Conclusion: A knowledge-based treatment planning algorithm was developed for prostate LDR brachytherapy based on principle component analysis. Initial results suggest that this approach can be used to quickly create treatment plans that require few if any modifications by the treatment planner. In general, test case plans have seed arrangements which are very similar to prior cases, and thus are inherently tailored to physician preferences.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Proposal and evaluation of subordinate standard solar irradiance spectra for applications in solar energy systems

Reference solar irradiance spectra are needed to specify key parameters of solar technologies such as photovoltaic cell efficiency, in a comparable way. The IEC 60904-3 and ASTM G173 standards present such spectra for Direct Normal Irradiance (DNI) and Global Tilted Irradiance (GTI) on a 37 degrees tilted sun-facing surface for one set of clear-sky conditions with an air mass of 1.5 and low aerosol content. The IEC/G173 standard spectra are the widely accepted references for these purposes. Hence, the authors support the future replacement of the outdated ISO 9845 spectra with the IEC spectra within the ongoing update of this ISO standard. The use of a single reference spectrum per component of irradiance is important for clarity when comparing and rating solar devices such as PV cells. However, at some locations the average spectra can differ strongly from those defined in the IEC/G173 standards due to widely different atmospheric conditions and collector tilt angles. Therefore, additional subordinate standard spectra for other atmospheric conditions and tilt angles are of interest for a rough comparison of product performance under representative field conditions, in addition to using the main standard spectrum for product certification under standard test conditions. This simplifies the product selection for solar power systems when a fully-detailed performance analysis is not feasible (e.g. small installations). Also, the effort for a detailed yield analyses can be reduced by decreasing the number of initial product options. After appropriate testing, this contribution suggests a number of additional spectra related to eight sets of atmospheric conditions and tilt angles that are currently considered within ASTM and ISO working groups. The additional spectra, called subordinate standard spectra, are motivated by significant spectral mismatches compared to the IEC/G173 spectra (up to 6.5%, for PV at 37 degrees tilt and 10-15% for CPV). These mismatches correspond to potential accuracy improvements for a quick estimation of the average efficiency by applying the appropriate subordinate standard spectrum instead of the IEC/G173 spectra. The applicability of these spectra for PV performance analyses is confirmed at five test sites, for which subordinate spectra could be intuitively selected based on the average atmospheric aerosol optical depth (AOD) and precipitable water vapor at those locations. The development of subordinate standard spectra for DNI and concentrating solar power (CSP) and concentrating PV (CPV) is also considered. However, it is found that many more sets of atmospheric conditions would be required to allow the intuitive selection of DNI spectra for the five test sites, due in particular to the stronger effect of AOD on DNI compared to GTI. In conclusion, the matrix of subordinate GTI spectra described in this paper are recommended to appear as an option in the annex of future standards, in addition to the obligatory use of the main spectrum from the ASTM G173 and IEC 60904 standards.

14 SOLAR ENERGY↗
DOE OSTI2025

RAG for FLAG: AI Assistance for a Physics Code

Artificial intelligence (AI) has quickly become an important tool in scientific research, where significant efforts are underway to develop tools that will expedite the research process. One area of particular impact is scientific software, which can be particularly complex, and therefore time consuming to learn and use effectively. AI assistants are increasingly helping to streamline the process by performing tasks such as interactively answering user questions or suggesting solutions. Los Alamos National Laboratory (LANL) develops several advanced scientific codes, such as FLAG, which can be used to run multiphysics simulations. With this study, our goal was to develop an AI assistant for FLAG that could help make the process of understanding the software and running physics simulations more efficient. To develop an AI assistant for FLAG, we used a method called retrieval-augmented generation (RAG), which is a technique that uses information from relevant data sources to enhance the accuracy of large language models (LLMs). We used the FLAG user manual and other FLAG documentation as the knowledge base for the RAG system. When a user provides a query, RAG retrieves relevant sections from the knowledge base in response, then uses those excerpts to generate grounded and contextually rich answers. We found that our AI assistant was able to provide context aware answers and source references to user queries. To evaluate performance, we developed a set of 40 benchmark questions and compared the accuracy of the responses to those of two standard LLMs without retrieval. Our AI assistant significantly outperformed the standard LLMs at answering FLAG-related questions, with an 82.5% accuracy rate, compared to 47.5% for both of the standard LLMs. This has the potential to make the process of learning and using FLAG much easier, especially for new users. Ultimately, it supports LANL’s broader mission by empowering scientists and engineers to focus more on discovery and analysis rather than on navigating complex software systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Spatiotemporal Evolution of Hanle and Zeeman Synthetic Polarization in a Chromospheric Spectral Line

Due to the quick evolution of the solar chromosphere, its magnetic field cannot be inferred reliably without accounting for the temporal variations of its polarized light. This has been broadly overlooked in the modeling and interpretation of the polarization, due to technical problems (e.g., lack of temporal resolution or of time-dependent MHD solar models) and/or because many polarization measurements can apparently be explained without dynamics. Here, we show that the temporal evolution is critical for explaining the spectral-line scattering polarization because of its sensitivity to rapidly varying physical quantities and the possibility of signal cancellations and attenuation during extended time integration. For studying the combined effect of time-varying magnetic fields and kinematics, we solved the 1.5D non-LTE problem of the second kind in time-dependent 3D R-MHD solar models and synthesized the Hanle and Zeeman polarization in forward scattering for the chromospheric λ 4227 line. We find that the quiet-Sun polarization amplitudes depend on the periodicity and spectral coherence of the signal enhancements produced by kinematics, but that substantially larger linear polarization signals should exist all over the solar disk for short integration times. The spectral morphology of the polarization is discussed as a combination of Hanle, Zeeman, partial redistribution and dynamic effects. We give physical references for observations by degrading and characterizing our slit time series in different spatiotemporal resolutions. The implications of our results for the interpretation of the second solar spectrum and for the investigation of the solar atmospheric heatings are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SU-E-J-155: Automatic Quantitative Decision Making Metric for 4DCT Image Quality

Purpose: To develop a quantitative decision making metric for automatically detecting irregular breathing using a large patient population that received phase-sorted 4DCT. Methods: This study employed two patient cohorts. Cohort#1 contained 256 patients who received a phasesorted 4DCT. Cohort#2 contained 86 patients who received three weekly phase-sorted 4DCT scans. A previously published technique used a single abdominal surrogate to calculate the ratio of extreme inhalation tidal volume to normal inhalation tidal volume, referred to as the κ metric. Since a single surrogate is standard for phase-sorted 4DCT in radiation oncology clinical practice, tidal volume was not quantified. Without tidal volume, the absolute κ metric could not be determined, so a relative κ (κrel) metric was defined based on the measured surrogate amplitude instead of tidal volume. Receiver operator characteristic (ROC) curves were used to quantitatively determine the optimal cutoff value (jk) and efficiency cutoff value (τk) of κrel to automatically identify irregular breathing that would reduce the image quality of phase-sorted 4DCT. Discriminatory accuracy (area under the ROC curve) of κrel was calculated by a trapezoidal numeric integration technique. Results: The discriminatory accuracy of ?rel was found to be 0.746. The key values of jk and tk were calculated to be 1.45 and 1.72 respectively. For values of ?rel such that jk≤κrel≤τk, the decision to reacquire the 4DCT would be at the discretion of the physician. This accounted for only 11.9% of the patients in this study. The magnitude of κrel held consistent over 3 weeks for 73% of the patients in cohort#3. Conclusion: The decision making metric, ?rel, was shown to be an accurate classifier of irregular breathing patients in a large patient population. This work provided an automatic quantitative decision making metric to quickly and accurately assess the extent to which irregular breathing is occurring during phase-sorted 4DCT.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

LiDAR-Aided Interior Orientation Parameters Refinement Strategy for Consumer-Grade Cameras Onboard UAV Remote Sensing Systems

Unmanned aerial vehicles (UAVs) are quickly emerging as a popular platform for 3D reconstruction/modeling in various applications such as precision agriculture, coastal monitoring, and emergency management. For such applications, LiDAR and frame cameras are the two most commonly used sensors for 3D mapping of the object space. For example, point clouds for the area of interest can be directly derived from LiDAR sensors onboard UAVs equipped with integrated global navigation satellite systems and inertial navigation systems (GNSS/INS). Imagery-based mapping, on the other hand, is considered to be a cost-effective and practical option and is often conducted by generating point clouds and orthophotos using structure from motion (SfM) techniques. Mapping with photogrammetric approaches requires accurate camera interior orientation parameters (IOPs), especially when direct georeferencing is utilized. Most state-of-the-art approaches for determining/refining camera IOPs depend on ground control points (GCPs). However, establishing GCPs is expensive and labor-intensive, and more importantly, the distribution and number of GCPs are usually less than optimal to provide adequate control for determining and/or refining camera IOPs. Moreover, consumer-grade cameras with unstable IOPs have been widely used for mapping applications. Therefore, in such scenarios, where frequent camera calibration or IOP refinement is required, GCP-based approaches are impractical. To eliminate the need for GCPs, this study uses LiDAR data as a reference surface to perform in situ refinement of camera IOPs. The proposed refinement strategy is conducted in three main steps. An image-based sparse point cloud is first generated via a GNSS/INS-assisted SfM strategy. Then, LiDAR points corresponding to the resultant image-based sparse point cloud are identified through an iterative plane fitting approach and are referred to as LiDAR control points (LCPs). Finally, IOPs of the utilized camera are refined through a GNSS/INS-assisted bundle adjustment procedure using LCPs. Seven datasets over two study sites with a variety of geomorphic features are used to evaluate the performance of the developed strategy. The results illustrate the ability of the proposed approach to achieve an object space absolute accuracy of 3–5 cm (i.e., 5–10 times the ground sampling distance) at a 41 m flying height.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Towards improved and more routine Earth system model evaluation in CMIP

The Coupled Model Intercomparison Project (CMIP) has successfully provided the climate community with a rich collection of simulation output from Earth system models (ESMs) that can be used to understand past climate changes and make projections and uncertainty estimates of the future. Confidence in ESMs can be gained because the models are based on physical principles and reproduce many important aspects of observed climate. More research is required to identify the processes that are most responsible for systematic biases and the magnitude and uncertainty of future projections so that more relevant performance tests can be developed. At the same time, there are many aspects of ESM evaluation that are well established and considered an essential part of systematic evaluation but have been implemented ad hoc with little community coordination. Given the diversity and complexity of ESM analysis, we argue that the CMIP community has reached a critical juncture at which many baseline aspects of model evaluation need to be performed much more efficiently and consistently. We provide a perspective and viewpoint on how a more systematic, open, and rapid performance assessment of the large and diverse number of models that will participate in current and future phases of CMIP can be achieved, and announce our intention to implement such a system for CMIP6. Accomplishing this could also free up valuable resources as many scientists are frequently "re-inventing the wheel" by re-writing analysis routines for well-established analysis methods. A more systematic approach for the community would be to develop and apply evaluation tools that are based on the latest scientific knowledge and observational reference, are well suited for routine use, and provide a wide range of diagnostics and performance metrics that comprehensively characterize model behaviour as soon as the output is published to the Earth System Grid Federation (ESGF). The CMIP infrastructure enforces data standards and conventions for model output and documentation accessible via the ESGF, additionally publishing observations (obs4MIPs) and reanalyses (ana4MIPs) for model intercomparison projects using the same data structure and organization as the ESM output. This largely facilitates routine evaluation of the ESMs, but to be able to process the data automatically alongside the ESGF, the infrastructure needs to be extended with processing capabilities at the ESGF data nodes where the evaluation tools can be executed on a routine basis. Efforts are already underway to develop community-based evaluation tools, and we encourage experts to provide additional diagnostic codes that would enhance this capability for CMIP. And, at the same time, we encourage the community to contribute observations and reanalyses for model evaluation to the obs4MIPs and ana4MIPs archives. The intention is to produce through the ESGF a widely accepted quasi-operational evaluation framework for CMIP6 that would routinely execute a series of standardized evaluation tasks. Over time, as this capability matures, we expect to produce an increasingly systematic characterization of models which, compared with early phases of CMIP, will more quickly and openly identify the strengths and weaknesses of the simulations. This will also reveal whether long-standing model errors remain evident in newer models and will assist modelling groups in improving their models. Finally, this framework will be designed to readily incorporate updates, including new observations and additional diagnostics and metrics as they become available from the research community.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Latency Analysis of the Nexus Digital Twin Framework

Real-time digital catalogs are increasingly relied upon to track metadata and connect disparate data sources for cloud-based data integration efforts. One such tool, Deeplynx Nexus is supporting real-time digital twin efforts through event-driven data integration and time-series queries. Nexus’s usefulness for these applications depends critically on how quickly individual records can be uploaded and downloaded, since delays directly affect the responsiveness of any system built on top of it. However, the actual latency a user should expect from Nexus has not been systematically measured before, particularly for the small, frequent transactions typical of live sensor feeds. Here we show that single-record round-trip latency is 61.1 ms on a local Nexus instance and 391.7 ms on the hosted production infrastructure, a roughly 6.4x difference driven primarily by fixed per-request overhead rather than data volume. This overhead dominates at small scale: comparing single-record and ten-record trials suggests approximately 56 ms of each single-record request is fixed connection and authentication cost rather than data-transfer time, meaning batching even a handful of records is substantially more efficient than transmitting them individually. At large batch sizes, this pattern reverses for uploads, which converge to near parity between local and hosted environments by 25,000-50,000 records, while download latency remains persistently 5.7-6.4x slower on hosted infrastructure even at scale. These results suggest that Nexus deployments intended for real-time digital twin applications should prioritize record batching over single-record transactions, and that download-path optimization on hosted infrastructure offers the largest remaining opportunity to reduce latency at scale. We anticipate these baseline measurements will serve as a reference point for future digital twin projects evaluating whether Nexus’s latency profile meets their real-time requirements, and as a benchmark for tracking the effect of future infrastructure or API changes.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Nodal superconductivity in miassite Rh 17 S 15

Solid state chemistry has produced a plethora of materials with properties not found in nature. For example, high-temperature superconductivity in cuprates is drastically different from the superconductivity of naturally occurring metals and alloys and is frequently referred to as unconventional. Unconventional superconductivity is also found in other synthetic compounds, such as iron-based and heavy-fermion superconductors. Here, we report compelling evidence of unconventional nodal superconductivity in synthetic samples of Rh 17 S 15 (T c = 5.4 K), which is also found in nature as the mineral miassite. We investigated the temperature-dependent variation of the London penetration depth Δλ(T) and the disorder evolution of the critical superconducting temperature T c and the upper critical field H c2 (T) in single crystalline Rh 17 S 15 . We found a T - linear temperature variation of Δλ(T) below 0.3T c , which is consistent with the presence of nodal lines in the superconducting gap of Rh 17 S 15 . The nodal character of the superconducting state is supported by the observed suppression of T c and H c2 (T) in samples with a controlled level of non-magnetic disorder introduced by 2.5 MeV electron irradiation. We propose a nodal sign-changing superconducting gap in the A 1g irreducible representation, which preserves the cubic symmetry of the crystal and is in excellent agreement with the derived superfluid density. To the best of our knowledge, this establishes miassite as the only mineral known so far that reveals unconventional superconductivity in its clean synthetic form, though it is unlikely that it is present in natural crystals because of unavoidable impurities that quickly destroy nodal superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Fluid simulations with atomistic resolution: a hybrid multiscale method with field-wise coupling

We present a new hybrid method for simulating dense fluid systems that exhibit multiscale behaviour, in particular, systems in which a Navier–Stokes model may not be valid in parts of the computational domain. We apply molecular dynamics as a local microscopic refinement for correcting the Navier–Stokes constitutive approximation in the bulk of the domain, as well as providing a direct measurement of velocity slip at bounding surfaces. Our hybrid approach differs from existing techniques, such as the heterogeneous multiscale method (HMM), in some fundamental respects. In our method, the individual molecular solvers, which provide information to the macro model, are not coupled with the continuum grid at nodes (i.e. point-wise coupling), instead coupling occurs over distributed heterogeneous fields (here referred to as field-wise coupling). This affords two major advantages. Whereas point-wise coupled HMM is limited to regions of flow that are highly scale-separated in all spatial directions (i.e. where the state of non-equilibrium in the fluid can be adequately described by a single strain tensor and temperature gradient vector), our field-wise coupled HMM has no such limitations and so can be applied to flows with arbitrarily-varying degrees of scale separation (e.g. flow from a large reservoir into a nano-channel). The second major advantage is that the position of molecular elements does not need to be collocated with nodes of the continuum grid, which means that the resolution of the microscopic correction can be adjusted independently of the resolution of the continuum model. This in turn means the computational cost and accuracy of the molecular correction can be independently controlled and optimised. The macroscopic constraints on the individual molecular solvers are artificial body-force distributions, used in conjunction with standard periodicity. We test our hybrid method on the Poiseuille flow problem for both Newtonian (Lennard-Jones) and non-Newtonian (FENE) fluids. The multiscale results are validated with expensive full-scale molecular dynamics simulations of the same case. Very close agreement is obtained for all cases, with as few as two micro elements required to accurately capture both the Newtonian and non-Newtonian flowfields. Our multiscale method converges very quickly (within 3–4 iterations) and is an order of magnitude more computationally efficient than the full-scale simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Commercial Building Technology Demonstration (Final Scientific/Technical Report)

The background for this project was a unique and innovative concept that had been proposed and demonstrated by enVerid Systems, reducing the energy consumption in HVAC systems in commercial and public buildings by up to 50% at peak loads. The concept involves selective scrubbing of gas contaminants from indoor air as a practical substitute for outside air ventilation, the latter being the conventional practice today. This scrubbing enables recycling of most of the indoor air and significantly decreasing the amount of outside air, resulting in a reduced HVAC load and commensurate energy savings for the facility. Key to our approach is low cost scrubbing of all gas contaminants from indoor air using novel, efficient and regenerable sorbent materials. The total solution, labeled HLR (HVAC Load Reduction) is implemented by means of compact modules that can be retrofitted onto virtually any building, and utilizes novel sorbents that have been developed and brought to scale production by enVerid. Although the technology had been deployed and demonstrated, the US commercial building and HVAC markets, famously conservative with respect to innovation and new technologies, had yet to embrace the idea or the product. The overarching goal of the project was to help overcome market hesitancy and enable widespread adoption, by creating a critical mass of success stories across different regions and building types, all under oversight and verification of the DOE and NREL, to ensure credibility and accuracy. The project, overall, was a resounding success. Several installations were deployed and tested comprehensively for the impact on both energy consumption and indoor air quality, and results were not only excellent, but quantitatively in line with expectations. A total number of eight (8) installations were attempted, with 2 aborted due to building issues. Of the six successful installations, however, complete M&V was performed by NREL on 2 (Miami and NYC) and partial analysis on a third site (ArcBest), and these three, along with their results, were therefore presented from a financial and reporting standpoint. Although the number of case studies fell short of the original target of 10, we nevertheless had excellent demonstrations in vastly different climate zones: Southeast, Northeast and Midwest, and in very different building types. This included a modern high-rise office building in New York City and a University Campus health center in Miami, and a mid-rise high-density office in Arkansas. The cooling load reduction was shown to be significant, averaging 37% during the final cooling season in the Miami site. In the NYC site, the cooling energy savings were generally less, at around 12%, as expected. While this is a lower number for average/total savings, two comments are important to note: (i) the outside airflow (OA) reduction was not consistent during the data collection period, at least in part understating the attainable savings through incorrect measurement of the “high energy” reference state; and (ii) the peak impact in NYC is almost certainly as high as Miami, with critical ramifications for peak load reduction and equipment downsizing ability. Importantly, the measured energy savings in all locations were related to the outdoor climate conditions and the actual achievable reduction in outside air, very much in line with models and calculations; this leaves us with increased confidence in our understanding of the interaction between the technology and the building, and our ability to project the impact of this innovation in the future, through broad adoption. Simply put: the energy savings and load reduction impact of the HLR solution has been confirmed quantitatively. The results also confirmed the air quality objective. This may be even more significant, in that air quality is more complex and harder to measure and quantify, and the performance of the HLR as an air scrubber is the linchpin of the entire solution. In all sites, indoor air quality met or exceeded the required parameters, in terms of achieving the target (low) levels of indoor pollutants. Furthermore, the concentrations of outdoor sourced pollutants were markedly lower, as expected, mostly due to the reduction in outside air intake although in part also due to the scrubbing. The success was not immediate nor easy, and early challenges with the systems, especially (but not only) around controls and communication, caused delays in commissioning and undermined some of our M&V schedules. The good news is no fundamental issues were encountered and the number of such glitches was declining quickly by the end of the project. Other challenges had to do with coordinating the control of the building OA dampers, which the HLR needs to have in order to deliver the load reduction, but which the facility manager controls regularly and independently. This is not necessarily a problem for normal HLR operation but interferes with accurate M&V, where switching OA settings back and forth on a precise timetable is essential for clean data. The project provided valuable experience in retrofitting buildings that had been originally designed to operate with less recirculation and more outside air, and some key learnings related to the cyclical regeneration of the sorbents in the operational environment of the building. Some of these learnings gave already been incorporated into ongoing improvements in the design of the HLR module as well as the software that is used to control its operation. The cost and time of retrofit installations is much better understood; so is the test and balance procedure of the building that determines the available range of outside air reduction, which in turn determines the amount of load reduced. We had also implemented at least one annual cycle of sorbent cartridge replacement in the field, after which we tested the used sorbent to assess the rate of degradation of sorbent potency – an important factor affecting the long-term economics of HLR deployments. A notable shortfall of the project, other than the fact that the number of sites was below target, was that we had not (yet) completed testing to measure and verify (M&V) the winter energy savings. This is primarily due to late start on the NYC sites (Miami does not portend any heating savings associated with reduced outside air), combined with the issues of OA damper control. It is by no means suggested that such savings cannot be captured, only that the M&V with respect to winter in NYC has been incomplete. The value of this project and its interest to the general public are hard to overstate. The case studies created from Miami and especially from NYC have, without a doubt, opened up the interest of the broad HVAC industry to HLR in the past year. Major manufacturer reps have signed up to represent and promote the product, and dozens of top tier engineering consultants have introduced HLR as a base of design in upcoming construction and renovation projects – precisely the overarching goal of this project. These would not have happened without the highly visible installation in NYC and its ultimately satisfied customer. Furthermore, the DOE itself issued a report in late 2017 analyzing hundreds of candidate technologies for reducing energy consumption in HVAC; remarkably, the budding HLR solution ranked among the top 3(!); no doubt, its status as a viable and significant contender on this list is informed by the success of these demonstrations. And furthermore, in the wake of these demos, several major energy utilities, led by ConEdison in NYC, have endorsed the HLR solution and now routinely provide substantial cash rebates for customers choosing to incorporate the HLR in their buildings and reap the benefit of the reduced peak load as well as reduced cumulative energy demand. Last but not least, in January of 2019, as this report was being written, the HLR module won the AHR Expo Innovation Award for Green Buildings and, remarkably, the prestigious and only Product of the Year 2019, being selected by an independent professional panel of judges from AHR and ASHRAE. Given the confirmation of the enormous energy saving potential of HLR in widescale deployment, as well as ancillary but significant benefits in terms of equipment downsizing and indoor air quality, the benefit of this effort to the public speaks for itself. Accelerating adoption of HLR, without dependence on subsidies and driven by the private sector, is well under way. There is still much work to be done in terms of educating the HVAC and construction ecosystems and improving the product’s robustness and simplicity, to further facilitate the adoption of this technology and the capture of its potential value. But the American public will greatly benefit both directly and indirectly in the immediate future and beyond.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Ultrastructure of the green alga Dunaliella salina strain CCAP19/18 (Chlorophyta) as investigated by quick-freeze deep-etch electron microscopy

The single-celled green alga Dunaliella salina is a model system for studies on stress biology, in particular regarding secondary carotenoid accumulation. Under non-stress conditions the cells are green, but under abiotic stress the cells turn orange, because they switch their metabolism and accumulate β-Carotene in globules in the chloroplast. For the first time, Quick-freeze deep-etch electron microscopy was used to visualize cellular structures in green and orange cells of D. salina strain CCAP19/18. This allowed us to present an in-depth analysis of the cellular ultrastructure describing and comparing the features of the two cell types. Our images illustrate the presence of a pericellular matrix for this strain of D. salina. The pericellular matrix was spongy and strands of unknown material anchored it into the plasma membrane. The cytoplasm contained a variety of vesicles, vacuoles, and acidocalcisomes. We could show for strain CCAP19/18 that cytoplasmic lipid bodies were often in close proximity to and sometimes in contact with the outer chloroplast envelope membrane and with the endoplasmic reticulum. Major visible differences between green and orange cells were in the chloroplast: the orange cells have greatly reduced amounts of thylakoid membranes and greatly increased numbers of β-Carotene globules. We showed that the β-Carotene globules often made point contacts with thylakoid membranes, and frequently laid side-by-side along the thylakoid membrane surface, providing support to studies that indicated exchange of molecules between β-Carotene globules and thylakoid membranes. A unique finding was the β-Carotene globule duplets, suggesting intermediate stages in β-Carotene globule morphogenesis. Overall, the β-Carotene globules appear to be similar to plant plastoglobuli. We provide this description of the cellular ultrastructure features as a resource in the context of the recent publication of the genome of D. salina strain CCAP19/18 to expand on the knowledge regarding this novel reference strain.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Updating and Evaluating Anthropogenic Emissions for NOAA’s Global Ensemble Forecast Systems for Aerosols (GEFS-Aerosols): Application of an SO 2 Bias-Scaling Method

We updated the anthropogenic emissions inventory in NOAA’s operational Global Ensemble Forecast for Aerosols (GEFS-Aerosols) to improve the model’s prediction of aerosol optical depth (AOD). We used a methodology to quickly update the pivotal global anthropogenic sulfur dioxide (SO 2 ) emissions using a speciated AOD bias-scaling method. The AOD bias-scaling method is based on the latest model predictions compared to NASA’s Modern-Era Retrospective analysis for Research and Applications, version 2 (MERRA2). The model bias was subsequently applied to the CEDS 2019 SO 2 emissions for adjustment. The monthly mean GEFS-Aerosols AOD predictions were evaluated against a suite of satellite observations (e.g., MISR, VIIRS, and MODIS), ground-based AERONET observations, and the International Cooperative for Aerosol Prediction (ICAP) ensemble results. The results show that transitioning from CEDS 2014 to CEDS 2019 emissions data led to a significant improvement in the operational GEFS-Aerosols model performance, and applying the bias-scaled SO 2 emissions could further improve global AOD distributions. The biases of the simulated AODs against the observed AODs varied with observation type and seasons by a factor of 3~13 and 2~10, respectively. The global AOD distributions showed that the differences in the simulations against ICAP, MISR, VIIRS, and MODIS were the largest in March–May (MAM) and the smallest in December–February (DJF). When evaluating against the ground-truth AERONET data, the bias-scaling methods improved the global seasonal correlation (r), Index of Agreement (IOA), and mean biases, except for the MAM season, when the negative regional biases were exacerbated compared to the positive regional biases. The effect of bias-scaling had the most beneficial impact on model performance in the regions dominated by anthropogenic emissions, such as East Asia. However, it showed less improvement in other areas impacted by the greater relative transport of natural emissions sources, such as India. The accuracies of the reference observation or assimilation data for the adjusted inputs and the model physics for outputs, and the selection of regions with less seasonal emissions of natural aerosols determine the success of the bias-scaling methods. A companion study on emission scaling of anthropogenic absorbing aerosols needs further improved aerosol prediction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Hawaii Wave Surge Energy Converter (HAWSEC) OSU O.H. Hinsdale Basin

The following information and metadata applies to both the Phase I (Hydrodynamics) and Phase II (Full System Power Take-Off) zip folders which contain testing data from the OSU (Oregon State University) O.H. Hinsdale Wave Research Laboratory, from both OSU and the University of Hawaii at Manoa (UH). See zip folders provided further below in the downloads section. For experimental data of the full system, including PTO, see Phase II dataset. There are two main directories in each Phases's zip folder: "OSU_data" and "UH_data". The "OSU_data" directory contains data collected from their DAQ (data acquisition system), which includes all wave gauge observations, as well as body motions derived from their Qualisys motion tracking system. The organization of the directory follows OSU's convention. Detailed information on the instrument setup can be found under "OSU_data/docs/setup/instm_locations". The experiments conducted are documented in the "OSU_data/docs/daq_logs", which provides the trial number to the corresponding data located under "OSU_data/data" in several formats (e.g., ".mat" and ".txt"). Inside the trial directory, data is provided for each of the instruments defined in "OSU_data/docs/setup/instm_locations". The "UH_data" directory contains data collected from their DAQ. The data is stored in a ".tdms" file format. There are free plug-ins for Microsoft Excel and MathWorks MATLAB to read the ".tdms" format. Below are a few links providing methods to read in the data, but a Google search should identify alternatives sources if these no longer exist (valid as of January 2024): Excel: http://www.ni.com/example/27944/en/ MATLAB: https://www.mathworks.com/matlabcentral/fileexchange/30023-tdms-reader The Excel plugin is recommend to get a quick overview of the data. The UH data is organized by directory name, in which the sub-directories for each experiment contains a directory whose name defines the wave height and period for the experimental data within. For example, a directory name "H02_T0275" corresponds to an experiment with wave height 0.1m and a period of 2.75s. For random wave data, the gamma value is also included in the directory name. For example, a directory name "H02_T0225_G18" corresponds to an experiment with a significant wave height of 0.2m, a peak period of 2.25s, and a gamma value of 1.8, with each spectra being a TMA spectrum. For the free decay experiments, the directory name is defined by the initial angular displacement. For example, a directory name "ang05_run01" corresponds to an experiment with an initial angular displacement of 5 degrees. There is a dataset in the UH data for each corresponding experiment defined in the OSU DAQ logs. The ".tdms" data is output from the DAQ at fixed intervals. Therefore, if multiple files are contained within the folder, the data will need to be stitched together. Within the UH dataset, there are two input channels from the OSU DAQ providing a random square wave signal for time synchronization ("ENV-WHT-0010") and a high/low signal ("ENV-WHT-0012") to identify when the wave maker is active (+5V). The UH data is logged as a collection of channel outputs. Channels not in use for the OSU testing (either Phase I or Phase II) are marked "nan" below. If the sensor is disconnected, it will record noise throughout the experiment. Below are the channel definitions in terms of what they measure: GPS Time = time CYL-POS-0001 = position between flap and fixed reference CYL-LCA-0001 = force between flap and hydraulic cylinder REC-LPT-0001 = nan REC-HPT-0001 = nan REC-HPT-0002 = nan REC-HPT-0003 = nan HHT-HPT-0001 = pressure at exhaust ("head" only) REC-FQC-0001 = nan REC-FQC-0002 = nan HHT-FQC-0001 = flow at exhaust ("head" only) ENV-WHT-0001 = nan ENV-WHT-0002 = nan ENV-WHT-0003 = nan ENV-WHT-0010 = random signal from OSU DAQ ENV-WHT-0012 = high/low signal from OSU DAQ Also included is a calibration curve to convert the string pot data to flap pi...

16 TIDAL AND WAVE POWER↗