Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Static code analysis”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 127 records · Page 7

Uncertainty quantification for accident management using ACE surrogates

The alternating conditional expectation (ACE) regression method is used to generate RELAP5 surrogates which are then used to determine the distribution of the peak clad temperature (PCT) during the loss of feedwater accident coupled with a subsequent initiation of the feed and bleed (F and B) operation in the Zion-1 nuclear power plant. The construction of the surrogates assumes conditional independence relations among key reactor parameters. The choice of parameters to model is based on the macroscopic balance statements governing the behavior of the reactor. The peak clad temperature is calculated based on the independent variables that are known to be important in determining the success of the F and B operation. The relationship between these independent variables and the plant parameters such as coolant pressure and temperature is represented by surrogates that are constructed based on 45 RELAP5 cases. The time-dependent PCT for different values of F and B parameters is calculated by sampling the independent variables from their probability distributions and propagating the information through two layers of surrogates. The results of our analysis show that the ACE surrogates are able to satisfactorily reproduce the behavior of the plant parameters even though a quasi-static assumption is primarily used in their construction. The PCT is found to be lower in cases where the F and B operation is initiated, compared to the case without F and B, regardless of the F and B parameters used. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Creep-Fatigue Behavior and Damage Accumulation of a Candidate Structural Material for Concentrating Solar Power Thermal Receiver Quarter 6 Report

Creep-fatigue deformation is an important consideration for a thermal receiver in Concentrating Solar Power (CSP) systems due to the constant static stress or pressure, diurnal cycling, and elevated service temperatures required for efficient operation. An accurate description of the creep-fatigue behavior, not available for five of the six candidate materials, is important for assessment of preliminary designs. This project will provide a detailed analysis of the creep-fatigue behavior and damage accumulation of a candidate structural material for a CSP solar thermal receiver to address a critical knowledge barrier for receiver designs identified in the CSP Gen3 Demonstration Roadmap. This effort includes the development of rules for the design of solar receiver components against high temperature creep-fatigue and ratcheting failure modes. The ASME Code rules for high temperature nuclear components will form the basis of the method but adjustments will be made to reflect the generally shorter, diurnal operating cycles of thermal receivers and the relative consequences of failure, comparing nuclear to solar components.

14 SOLAR ENERGY↗

Dataset: "Widespread Drought-driven Declines in Streamflows and Water quality in the Upper Colorado River Basin (1998-2022)"

This data package contains the associated data and scripts for Nagamoto, E., Ombadi, M., Ciulla, F. et al. Widespread drought-driven declines in streamflows and water quality in the Upper Colorado River Basin during 1998-2022. Commun Earth Environ 7, 734 (2026). https://doi.org/10.1038/s43247-026-03890-5. This purpose of this study was to investigate the impact of the 21st century drought on water quantity and quality at catchments throughout the Upper Colorado River Basin (UCRB). We used stream flow, water temperature, specific conductance, air temperature, precipitation, and catchment attribute data for over 200 sites in the UCRB, collected from the National Water Information System using Basin3D (Varadharajan, 2023), GAGESII (Falcone, 2010), and the Google Earth Engine. We identified years of severe drought between 1998 and 2022 using the Standardized Precipitation Evaporation Index (SPEI), then calculated the relative change percentage of the stream flow, water temperature, and specific conductance from drought versus non-drought years. We used the attribute information from GAGESII to investigate what physical traits of catchments are associated streamflow vulnerability (greater relative change) or resilience to drought. We used land cover data from the National Land Cover Database (USGS, 2024) to assess any changes to physical attributes that may not be represented in the static attributes information in GAGESII. To increase data availability, we modeled stream temperature using methods from Willard, 2023. While the study period is water years 1998 to 2022, the raw water quantity and quality data extends to 1950 and the meteorological data extends to 1980. The data and code can be downloaded via the UCRB_drought.zip. Within the zip, the files are organized as follows: - INPUTS: Contains all input data used in UCRB_Drought_Workflow.ipynb - OUTPUTS: Contains all intermediate data created from UCRB_Drought_Workflow.ipynb as well as final products including the calculated Standardized Evapotranspiration Index (SPEI) - climatic_variables: The code used to collect meteorologic data from Google Earth Engine - feature_importance: The code used for the catchment attributes analysis - preprocessing: Code used in UCRB_Drought_Workflow_Preprocessing.ipynb - pyeto: Code used in UCRB_Drought_Workflow_Preprocessing.ipynb - calculations: Code used in UCRB_Drought_Workflow_Impacts.ipynb - plotting: Code used in UCRB_Drought_Workflow_Impacts.ipynb - README.md - UCRB_Drought_Workflow_Preprocessing.ipynb: The code used to prep raw data for the analysis - UCRB_Drought_Workflow_Impact.ipynb: The code which uses the prepped raw data for analysis, and plots all figures - requirements_ucrb-drought_v2.yml: The requirements file to create a virtual environment and Jupyter Lab kernel to run the code The INPUTS folder is organized into the following major directories and sub-directories. The "RDC_WT_SC_RAW" folder contains raw data for streamflow, water temperature, and specific conductance in a ".h5" file. The "NLCD_RAW" folder contains ".csv" files with annual land cover percentages for counties within the UCRB. The "MET_RAW" folder contains a ".csv" file with monthly meteorological data (air temperature and precipitation) for the sites in the UCRB which was obtained from code in the climatic_variables folder. The "GAGESII" folder contains ".csv" files with physical catchment attribute variables for catchments across the country. The "WT_LSTM_data" folder contains ".csv" files with calculated WT (Willard, 2023) and the associated RMSEs. The "Upper_Colorado_River_Basin_Boundary" folder contains geographic data including a shapefile for plotting in the UCRB_Drought_Workflow.ipynb. The "RESERVOIRS_RAW" folder contains ".csv" files for each reservoir in the UCRB with daily reservoir storage. There are also two files in the INPUTS folder that have combined reservoir storage data and reservoir metadata. The OUTPUTS folder is organized into the following major directories and sub-directories. The "RDC_WT_SC_data" folder contains a folder "Water_year" with the associated cleaned data, metadata, and data availability information in ".csv" files, a folder "Median_Relchange" with the relative change comparing drought to non-drought years in ".csv" files, and a folder "Peak95_Min5_Relchange" that has ".csv" files for the relative change in peak (95th %) and minimum (5th %) variables. The "NLCD_data" folder contains the difference in land cover from the beginning to end of the study period and the percentage of the county that is within UCRB bounds can be found in Nagamoto et al (2025)). The "MET_data" folder contains separated monthly air temperature and precipitation data and the calculated PET in ".csv" files. The "SPEI_data" folder contains ".csv" files with calculated SPEI values (one restricted to the study period and the other with information from the entire MET data period). The "Paper_Tables" folder contains two ".csv" files containing site information and data availability and information about the GAGESII trait aggregated categories. The base directory includes the file “flmd.csv” for a list and description of all files and the file “dd.csv” for data dictionaries. Scripts for preprocessing, analysis, and figure generation are located in the associated GitHub repository found at [https://github.com/iNAIADS/drought-impacts/tree/develop/UCRB-drought]. UPDATE 1: Title and code file updated to match submitted manuscript 10-15-2025. UPDATE 2: Code and data files updated to match revised manuscript 3-4-2026. UPDATE 3: Code and data files updated to match revised manuscript 6-7-2026. ** NOTE: DD and FLMD have not been updated yet. UPDATE 4: Added associated Manuscript information and DD and FLMD have been updated. To cite this code, please use the following BibTeX: @misc{nagamoto2025drought, author = {Emily Nagamoto and Fabio Ciulla and Mohammad Ombadi and Jared Willard and Rosemary Carroll and Charuleka Varadharajan}, title = {Dataset: "Widespread Drought-driven Declines in Streamflows and Water quality in the Upper Colorado River Basin (1998-2022)"}, year = {2025}, doi = {10.15485/2551894}, publisher = {ESS-DIVE Repository}, url = {https://data.ess-dive.lbl.gov/datasets/doi:10.15485/2551894} }

54 ENVIRONMENTAL SCIENCES↗

Quarter 2 Research Performance Progress Report (RPPR) - DOE Solar Program

Creep-fatigue deformation is an important consideration for a thermal receiver of a gas phase (GP) Concentrating Solar Power (CSP) system due to the constant static stress or pressure, diurnal cycling, and elevated service temperatures required for efficient operation. An accurate description of the creep-fatigue behavior, not available for five of the six candidate materials, is important for assessment of preliminary designs. This project will provide a detailed analysis of the creep-fatigue behavior and damage accumulation of a candidate structural material for a CSP solar thermal receiver to address a critical knowledge barrier for receiver design in the GP pathway concept identified in the CSP Gen3 Demonstration Roadmap. This effort includes the development of rules for the design of solar receiver components against high temperature creep-fatigue and ratcheting failure modes. The ASME Code rules for high temperature nuclear components will form the basis of the method but adjustments will be made to reflect the generally shorter, diurnal operating cycles of thermal receivers and the relative consequences of failure, comparing nuclear to solar components. This is report covers the second quarter's work, which addressed outstanding questions on alloy selection for Quarter 1, and began laying the ground work for mechanical testing.

14 SOLAR ENERGY↗

Quasi-Static Indentation Analysis of Carbon-Fiber Laminates.

A series of quasi - static indentation experiments are conducted on carbon fiber reinforced polymer laminates with a systematic variation of thicknesses and fixture boundary conditions. Different deformation mechanisms and their resulting damage mechanisms are activated b y changing the thickn ess and boundary conditions. The quasi - static indentation experiments have been shown to achieve damage mechanisms similar to impact and penetration, however without strain rate effects. The low rate allows for the detailed analysis on the load response. Moreover, interrupted tests allow for the incremental analysis of various damage mechanisms and pr ogressions. The experimentally tested specimens are non - destructively evaluated (NDE) with optical imaging, ultrasonics and computed tomography. The load displacement responses and the NDE are then utilized in numerical simulations for the purpose of model validation and vetting. The accompanying numerical simulation work serves two purposes. First, the results further reveal the time sequence of events and the meaning behind load dro ps not clear from NDE . Second, the simulations demonstrate insufficiencies in the code and can then direct future efforts for development.

36 MATERIALS SCIENCE↗

Neutronics Analysis Supporting Baseline Fuel-Rodlet Irradiation Design in TREAT Multi-SERTTA Vehicle

The Transient Reactor Test (TREAT) Facility is a thermal-spectrum test reactor designed to evaluate reactor fuels and structural material under simulated nuclear excursion and transient power/cooling mismatch situations in nuclear reactors. TREAT was historically operated from 1959 through 1994. There are ongoing activities to resume its transient testing capabilities to support advanced reactor designs and validate computational predictions of fuel and core behavior. Such validation will be an important factor for review and approval of next generation power reactor design and safety evaluations. Historic methods used in TREAT were very approximate and served to estimate a predicted transient power shape. A number of calibration test experiments were then required prior to the actual transient test to better estimate the power that would have been deposited in the experiment during a transient pulse. Much of the experience in the use of these legacy methods has also been lost over the past two decades. Monte Carlo criticality codes are being utilized for calculation of the initial critical state, control rod reactivity worth, and power coupling between core and experiments. Current efforts primarily support neutronics characterization with safety and design analyses for the Multi-SERTTA (Static Environment Rodlet Transient Test Apparatuses) experiment test vehicle, which can accommodate up to four concurrent rodlets under separate environmental conditions. Ongoing efforts are necessary in preparation of transient testing support for Accident Tolerant Fuel (ATF) characterization and other future fuels testing requirements. The power coupling factor (PCF) is one of two key parameters utilized in designing and characterizing the performance of a TREAT fuel irradiation experiment. The second key parameter is the Transient Correction Factor (TCF) which accounts for time-dependent effects. The PCF is the effective quantity of fission-generated energy per mass of fuel specimen per total core energy. The quantity of energy deposited into a fuel rodlet under various test environments can be used to evaluate overall fuel performance, including failure mechanisms and thresholds. Baseline fuel rodlet calculations have been performed to estimate the effectiveness of the Multi-SERTTA test vehicle and optimization of PCF for various test conditions. The baseline serves as reference fuel pin conditions against which calibration and baseline experiments can be performed prior to actual ATF transient testing. Baseline experiments further serve to validate computational analyses and experimental test methods prior to design planning, experimentation, and evaluation of the ATF candidates. This paper serves to document activities performed to evaluate a reference Pressurized Water Reactor (PWR) rodlet design in the TREAT Multi-SERTTA test vehicle. (authors)

42 ENGINEERING↗

Evaluating performance of two-group interfacial area transport equation for vertical small and large diameter pipes

In the two-fluid transport model, the coupling of mass, momentum and energy transfer between phases is highly dependent on interfacial area transfer terms. Several research efforts in the past have been focused on the development of an interfacial area transport equation model (IATE), in order to eliminate the drawbacks of static flow regime maps currently used in best-estimate thermal-hydraulic system codes. The IATE attempts to model the dynamics that are involved in two phase flows by accounting for the different interaction mechanisms affecting bubble transport in the flow. The further development and validation of IATE models has been hindered by the lack of adequate experimental data in regions beyond the bubbly flow regime. At the Helmholtz-Zentrum Dresden-Rossendorf (HZDR) experiments utilizing wire mesh sensors have been performed over all flow regimes, establishing a database of high-resolution (in space and time) data. Two sets of data from small and large diameter pipes fitted with wire mesh sensors is utilized in this work. Analysis of flow conditions in the bubbly, churn turbulent and annular flow regimes is presented. The performance of the Fu-Ishii two-group model is evaluated against small diameter database. Results indicate good performance (< 10% error) for small group 1 bubbles, and poor performance for large group 2 bubbles. The Smith two-group large diameter IATE model is evaluated for the large diameter database. In low void-fraction regimes, the Smith model performs well. In high void-fraction regimes, there is poor group-wise interfacial area prediction - however the total interfacial area is erroneously predicted well as group-wise errors compensate each other. Overall, the study suggests that further efforts and re-evaluation of closure terms are needed in order to extend the range of validity of the IATE models. (authors)

42 ENGINEERING↗

SU-E-J-81: Interplay Effect in Non-Gated Dynamic Treatment Delivery of a Lung Phantom with Simulated Respiratory Motion

Purpose: To quantify the interplay effect in non-gated VMAT external beam delivery using realistic, clinically relevant 3D motion in an anthropomorphic lung phantom, and to determine if adding margins is sufficient to account for motion or if gating is required in all cases. Methods: A 4D motion stage was used to move a Virtual Water (VW) lung target containing a piece of radiochromic EBT3 film in an anthropomorphic chest phantom. A five-arc stereotactic body radiation therapy (SBRT) treatment was planned using a CT scan of the phantom in its stationary position, using planning parameters chosen to push the optimizer to achieve a highly-modulated plan. Two scenarios were delivered using a Varian TrueBeam: the first was delivered with the phantom and target both stationary and the second was delivered with the phantom stationary but the target moving in a realistic, irregular 3D elliptical pattern. A single piece of 4×4 cm{sup 2} film was used per fraction, located in the central coronal plane of the target. Film was calibrated on a 6 MV beam with dose values from 0.20 to 20 Gy. Results: Preliminary test films were analyzed in ImageJ and MatLab software. Dose maps were calculated on a central region of interest (ROI) delineated on both the motion-induced and stationary films. Both static and dynamic film dose maps agreed with planning values within acceptable uncertainty. Conclusion: Including a large number of arcs in a clinically realistic SBRT treatment could reduce the effect of motion interplay due to averaging. Because all clinics do not employ multiple arcs for SBRT lung treatments, it is still important to consider the effects of motion on treatment delivery. Further analysis on the treatment films, as well as a broader investigation other planning parameters, will be conducted.

60 APPLIED LIFE SCIENCES↗

Calculation of k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} for several small detectors and for two linear accelerators using Monte Carlo simulations

Purpose: The scope of this study was to determine a complete set of correction factors for several detectors in static small photon fields for two linear accelerators (linacs) and for several detectors. Methods: Measurements for Monte Carlo (MC) commissioning were performed for two linacs, Siemens Primus and Elekta Synergy. After having determined the source parameters that best fit the measurements of field specific output factors, profiles, and tissue-phantom ratio, the generalized version of the classical beam quality correction factor for static small fields, k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}}, were determined for several types of detectors by using the egs{sub c}hamber Monte Carlo user code which can accurately reproduce the geometry and the material composition of the detector. The influence of many parameters (energy and radial FWHM of the electron beam source, field dimensions, type of accelerator) on the value of k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} was evaluated. Moreover, a MC analysis of the parameters that influence the change of k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} as a function of field dimension was performed. A detailed analysis of uncertainties related to the measurements of the field specific output factor and to the Monte Carlo calculation of k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} was done. Results: The simulations demonstrated that the correction factor k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} can be considered independent from the quality beam factor Q in the range 0.68 {+-} 0.01 for all the detectors analyzed. The k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} of PTW 60012 and EDGE diodes can be assumed dependent only on the field size, for fields down to 0.5 x 0.5 cm{sup 2}. The microLion, and the microchambers, instead, must be used with some caution because they exhibit a slight dependence on the radial FWHM of the electron source, and therefore, a correction factor only dependent on field size can be used for fields {>=}0.75 x 0.75 and {>=}1.0 x 1.0 cm{sup 2}, respectively. The analysis of uncertainties gave an estimate of uncertainty for the 0.5 x 0.5 cm{sup 2} field of about 0.7% (1{sigma}) for k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} factor and of about 1.0% (1{sigma}) for the field output factor, {Omega}{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}}, of diodes, microchambers, and microLion. Conclusions: Stereotactic diodes with the appropriate k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} are recommended for determining {Omega}{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} of small photon beams.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Numerical insight into the seismic behavior of eight masonry towers in Northern Italy: FE pushover vs non-linear dynamic analyses

This study presents some FE results regarding the behavior under horizontal loads of eight existing masonry towers located in the North-East of Italy. The towers, albeit unique for geometric and architectural features, show some affinities which justify a comparative analysis, as for instance the location and the similar masonry material. Their structural behavior under horizontal loads is therefore influenced by geometrical issues, such as slenderness, walls thickness, perforations, irregularities, presence of internal vaults, etc., all features which may be responsible for a peculiar output. The geometry of the towers is deduced from both existing available documentation and in-situ surveys. On the basis of such geometrical data, a detailed 3D realistic mesh is conceived, with a point by point characterization of each single geometric element. The FE models are analysed under seismic loads acting along geometric axes of the plan section, both under non-linear static (pushover) and non-linear dynamic excitation assumptions. A damage-plasticity material model exhibiting softening in both tension and compression, already available in the commercial code Abaqus, is used for masonry. Pushover analyses are performed with both G1 and G2 horizontal loads distribution, according to Italian code requirements, along X+/− and Y+/− directions. Non-linear dynamic analyses are performed along both X and Y directions with a real accelerogram scaled to different peak ground accelerations. Some few results are presented in this paper. It is found that the results obtained with pushover analyses reasonably well fit expensive non-linear dynamic simulations, with a slightly less conservative trend.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

EMPHASIS/Nevada CABANA user Guide. Version 2.0.

The CABle ANAlysis (CABANA) portion of the EMPHASIS{trademark} suite is designed specifically for the simulation of cable system-generated electromagnetic pulse (SGEMP). The code can be used to evaluate the response of a specific cable design to threat or to compare and minimize the relative response of difference designs. This document provides user-specific information to facilitate the application of the code to cables of interest. It solves the electrical portion of a cable SGEMP simulation. It takes specific results from the deterministic radiation-transport code CEPTRE as sources and computes the resulting electrical response to an arbitrary cable load. The cable geometry itself is also arbitrary and is limited only by the patience of the user in meshing and by the available computing resources for the solution. The CABANA simulation involves solution of the quasi-static Maxwell equations using finite-element method (FEM) techniques.

99 GENERAL AND MISCELLANEOUS↗

Interaction of beryllium with 316H stainless steel in molten Li 2 BeF 4 (FLiBe)

The increased demand in renewable energy resources has led to a renewed interest in nuclear reactors including a new generation of molten salt reactors. One of the issues encountered in handling of molten chloride or fluoride salts is the inability of metals to form and retain a protective oxide surface layer, generally chromium oxide. The low chromium content, nickel-based alloy INOR-8, later marketed as Hastelloy N, was specifically developed to contain molten fluorides. This alloy had some deficiencies, but its composition resulted in it incurring far less chromium depletion by the molten fluoride salts than alloys like 316 stainless steel. For the next generation of molten salt reactors, an alloy with pressure vessel code approval and higher temperature capability than Hastelloy N is required. Consequently, several reactor designers have reportedly chosen to build the reactor containment vessel from 316H stainless steel. In order to minimize corrosion of the stainless steel by the molten fluoride salt (2LiF-BeF 2 ), it is proposed to add beryllium metal to the salt to react with impurities and provide a means to lower the oxidation potential thus making the salt less corrosive. Even so, there is a concern whether the beryllium would react with components of the stainless steel. To address this concern, static capsule tests were conducted in which selected amounts of beryllium were added to capsules containing 2LiF-BeF 2 (FLiBe) salt and 316H stainless steel and Hastelloy N samples. Following exposure, the samples were cleaned and examined using a variety of analysis techniques including, optical microscopy, SEM-EDS, XPS, LIBS, XRD and EPMA. Tensile samples were also exposed in capsules, and those were subjected to tensile testing. Notably, It was found that for the level of beryllium additions used in this study, intermetallic compounds were formed which could be detrimental to the long-term performance of the 316H stainless steel.

36 MATERIALS SCIENCE↗

Controlling Molecular Structure and Spin with Multiconfigurational Quantum Chemistry (Final Technical Report)

For many first-row transition metal complexes, structure-property relationships can be obtained from high-level molecular geometry optimizations and subsequent electronic structure studies. The project funded under this award utilized newly implemented fully internally contracted (FIC) nuclear gradients for extended multi-state (XMS) complete active space second-order multireference perturbation theory (CASPT2) to explore geometry changes in first-row transition metal coordination complexes. At the start of the project, only one full geometry optimization using FIC-CASPT2 analytical gradients had been reported (J. Chem. Theory Comput., 2016, 12 (8), 3781), and many open-questions regarding the performance and achievable accuracy in applying such computations to larger complexes persisted. Key deliverables in the report include the implementation of the numerical Hessian and subsequent vibrational analysis in the BAGEL program package. This includes both full Hessian vibrational analysis (FHVA) and a partial Hessian vibrational analysis (PHVA). The latter of which allows us to reduce the significant cost of computing the vibrational frequencies in a large molecule by focusing on the modes of highest interest. The gradient code also proved useful in the development of an approach to improve the Hubbard-U correction by removing bias in predicting spin-splitting in Fe(II) complexes via plane-wave density functional theory (DFT). Finally, we showed for three families of complexes (spin-crossover (SCO) complexes, metallocorroles complexes, and those with metal-metal bonds) that CASPT2 can result in good molecular geometries and established best practices in undertaking this work. We are now using this approach in collaborative projects with experimental groups, which would not have been possible at the start of this project. A common theme also arose through this work that static and dynamic correlation must be recovered in a balanced way to yield quantitative results. By systematically varying how both effects were included, we were able to make key chemical insights. This work supported the training of two postdoctoral scholars, one graduate student, and one undergraduate student in applying high-level wavefunction based methods to challenging systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Machine Learning for Predictive Performance Analysis in Charged Particle Beam Tools

Imaging methods driven by probes, electrons, and ions have played a dominant role in modern science and engineering. Opportunities for machine vision and AI that focus on consumer problems like driving and feature recognition, are now presenting themselves for automating aspects of the scientific processes. This proposal aims to enable and drive discovery in ultra-low energy implantation by taking advantage of faster processing, flexible control and detection methods, and architecture-agnostic workflows that will result in higher efficiency and shorter scientific development cycles. Custom microscope control, collection and analysis hardware will provide a framework for conducting novel in situ experiments revealing unprecedented insight into surface dynamics at the nanoscale. Ion implantation is a key capability for the semiconductor industry. As devices shrink, novel materials enter the manufacturing line, and quantum technologies transition to being more mainstream. Traditional implantation methods fall short in terms of energy, ion species, and positional precision. Here we demonstrate 1 keV focused ion beam Au implantation into Si and validate the results via atom probe tomography. We show the Au implant depth at 1 keV is 0.8 nm and that identical results for low energy ion implants can be achieved by either lowering the column voltage, or decelerating ions using bias – while maintaining a sub-micron beam focus. We compare our experimental results to static calculations using SRIM and dynamic calculations using binary collision approximation codes TRIDYN and IMSIL. A large discrepancy between the static and dynamic simulation is found that is due to lattice enrichment with high stopping power Au and surface sputtering. Additionally, we demonstrate how model details are particularly important to the simulation of these low-energy heavy-ion implantations. Finally, we discuss how our results pave a way to much lower implantation energies, while maintaining high spatial resolution.

47 OTHER INSTRUMENTATION↗

A comparative energy analysis of three electrochromic glazing technologies in commercial and residential buildings

Here, we present a simulation study of three dynamic electrochromic window glazings, including a novel glazing capable of independently modulating its optical properties in both the visible and near-infrared spectrums. This capability allows this so-called “dual-band” technology to actively manage the solar heat and visible light transmitted into a building's interior, and creates the potential for heating, cooling, and lighting savings vis-à-vis competing window technologies. In this study EnergyPlus is used to simulate annual energy performance of the dual-band electrochromic (DBEC) glazing in three building types and 16 U.S. climate regions. The savings potential of DBEC windows are presented relative to a conventional electrochromic glazing; a visibly transparent, near-infrared switching electrochromic glazings; and several static alternatives, including ASHRAE 90-2010 standard compliant windows. Results indicate that the DBEC glazings are capable of outperforming alternatives in a diverse set of locations and building types, including both heating and cooling-dominated regions. Relative to code-compliant static windows, the DBEC is capable of achieving annual primary energy savings between 6 and 30 kW h/ft 2 of window area from reduced heating, cooling, and lighting demand. Relative to other advanced glazings, the savings are significantly lower, ranging from 0 to 1.2 kW h/ft 2 . Regional DBEC energy cost savings versus high performance static windows are presented to identify early potential market entries based on energy savings. Lastly, the impacts of widespread deployment of high-efficiency LED lighting on DBEC energy savings potentials are also presented.

14 SOLAR ENERGY↗

Fast optimization and dose calculation in scanned ion beam therapy

Purpose: Particle therapy (PT) has advantages over photon irradiation on static tumors. An increased biological effectiveness and active target conformal dose shaping are strong arguments for PT. However, the sensitivity to changes of internal geometry complicates the use of PT for moving organs. In case of interfractionally moving objects adaptive radiotherapy (ART) concepts known from intensity modulated radiotherapy (IMRT) can be adopted for PT treatments. One ART strategy is to optimize a new treatment plan based on daily image data directly before a radiation fraction is delivered [treatment replanning (TRP)]. Optimizing treatment plans for PT using a scanned beam is a time consuming problem especially for particles other than protons where the biological effective dose has to be calculated. For the purpose of TRP, fast optimization and fast dose calculation have been implemented into the GSI in-house treatment planning system (TPS) TRiP98. Methods: This work reports about the outcome of a code analysis that resulted in optimization of the calculation processes as well as implementation of routines supporting parallel execution of the code. To benchmark the new features, the calculation time for therapy treatment planning has been studied. Results: Compared to the original version of the TPS, calculation times for treatment planning (optimization and dose calculation) have been improved by a factor of 10 with code optimization. The parallelization of the TPS resulted in a speedup factor of 12 and 5.5 for the original version and the code optimized version, respectively. Hence the total speedup of the new implementation of the authors' TPS yielded speedup factors up to 55. Conclusions: The improved TPS is capable of completing treatment planning for ion beam therapy of a prostate irradiation considering organs at risk in this has been overseen in the review process. Also see below 6 min.

60 APPLIED LIFE SCIENCES↗

Methodological approach to the sensitivity analysis of failure effects in modern digital I and C systems - 136

Modern I and C systems of nuclear power plants increasingly use digital equipment, software-based applications for I and C functions and different types and topologies of communication networks as well. The structure, operation and communication of digital safety-related I and C systems are strongly influenced by the implemented automatic fault detection and fault treatment procedures as barriers against failure propagation. Thus, these I and C systems can change their operating states automatically during the operation time, e.g. due to the detection and correction of certain failure types. Reasonably because of these dynamic properties of digital I and C systems the use of classical fault tree and event tree methods solely for the reliability analysis of modern I and C systems is less suitable. These methods basically apply static models and do not consider the temporal changes of the operating state of the I and C system or equipment appropriately. In this paper, a recently developed approach for the sensitivity analysis of digital I and C systems will be introduced that allows to investigate the dynamic behavior of such systems in cases of internal faults and to quantify the effects on the system reliability. The development and testing of the analysis methodology is carried out using models of generic I and C systems with different typical architectures of stepwise increased complexity. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Develop and verify soil/structure interaction for pile/foundation interaction

Phase II of the Offshore Code Comparison Collaboration, Continued, with Correlation and unCertainty (OC6) project was used to verify the implementation of a new soil-structure interaction (SSI) model for use within offshore wind turbine modeling software. The REDWIN Macro-element model implemented and verified in this study enables a computationally efficient way to model the linear and nonlinear SSI problem, including hysteretic damping, of a monopile structure. The modeling approach was integrated into several modeling tools and a series of increasingly complex simulations was conducted using the IEA 10MW reference turbine mounted on a monopile support structure to verify the coupling between the tools and the REDWIN Macro-element SSI model. This campaign includes only numerical verification between various software and modeling approaches so no experimental measurements are available. The load cases (LC) considered include: LC1 – static response of the tower and substructure LC2 – frequency and mode-shape analysis of the tower and substructure LC3 – response of the tower and substructure due to wind-only loading LC4 – response of the tower and substructure due to wave-only loading LC5 – response of the tower and substructure due to wind and wave loading. Detailed properties of the modeled system are found in the following reference, “Bergua, Roger, Amy Robertson, Jason Jonkman, and Andy Platt. 2021. "Specification Document for OC6 Phase II: Verification of an Advanced Soil-Structure Interaction Model for Offshore Wind Turbines.” Golden, CO: National Renewable Energy Laboratory. NREL/TP-5000-79938. https://www.nlr.gov/docs/fy21osti/79938.pdf. Details on the results from the OC6 Phase II project can be found in the following reference, “Bergua R, Robertson A, Jonkman J, et al. OC6 Phase II: Integration and verification of a new soil–structure interaction model for offshore wind design.” Wind Energy. 2022;25(5):793-810. doi:10.1002/we.2698

17 WIND ENERGY↗