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DOE OSTI2014

SU-E-T-210: Independent MU Dose Calculation Software for S and S IMRT Using Modified Clarkson Integration Sector

Purpose: The purpose of this work was to develop and validate an open source independent MU dose calculation software for S and S IMRT based in the algorithm proposed by Kung et.al. Methods: Treatment plans were done using Iplan v4.5 BrainLAB TPS and S and S IMRT modality. A 6MV photon beam produced by a Primus linear accelerator equipped with an Optifocus MLC was used. TPS dose calculation algorithms were pencil beam and Monte Carlo. 230 IMRT treatments plans were selected for the study. The software was written under MALTLAB environment. Treatment plans were imported by the software using RTP format. Field fluences were reconstructed adding all segments.The algorithm implemented in the software calculates the dose at a reference point as the sum of primary and scatter dose. The primary dose is obtained by masking the fluence map with a circle of radius 1cm. The scatter dose is obtained through a shaped ring mask around the previous circle with a thickness of 0.5cm; the rings are increased one after another with constant thickness until cover the entire map of influence. The dosimetric parameters Sc, Sp and TPR vary depending on radio, the transmission effect of the MLC, inverse square law and dose profile are used for the calculation. Results: The average difference between measured and independent calculated dose was 0.4% ± 2.2% [−6.8%, 6.4%]. For 91% of the studied plans the difference was less than 3%. The difference between the measured and TPS dose with pencilbeam algorithm was 2.6% ± 1.41% [−2.0%, 5.6%] and Monte Carlo algorithm was 0.4% ± 1.5% [−4.9%, 3.7%]. The differences obtained are comparable to that obtained with the ionization chamber and TPS. Conclusion: The developed software is suitable for use in S and S IMRT dose calculation. This application is open and can be downloading under request.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2014

SU-E-T-211: Induced Release of Nanocarrier Encapsulated Chemotherapeutic Drugs Using Proton Radiotherapy Beams

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Measured and estimated performance of a fleet of shaded photovoltaic systems with string and module-level inverters

Shade obstructions can significantly impact the performance of photovoltaic (PV) systems. Although there are many models for partially shaded PV arrays, there is a lack of information available regarding their accuracy and uncertainty when compared with actual field performance. This work assesses the recorded performance of 46 residential PV systems, equipped with either string-level or module-level inverters, under a variety of shading conditions. We compare their energy production data to annual PV performance predictions, with a focus on the practical models developed here for National Renewable Energy Laboratory's system advisor model software. This includes assessment of shade extent on each PV system by using traditional onsite surveys and newer 3D obstruction modelling. The electrical impact of shade is modelled by either a nonlinear performance model or assumption of linear impact with shade extent, depending on the inverter type. When applied to the fleet of residential PV systems, performance is predicted with median annual bias errors of 2.5% or less, for systems with up to 20% estimated shading loss. The partial shade models are not found to add appreciable uncertainty to annual predictions of energy production for this fleet of systems but do introduce a monthly root-mean-square error of approximately 4%-9% due to seasonal effects. Here the use of a detailed 3D model results in similar or improved accuracy over site survey methods, indicating that, with proper description of shade obstructions, modelling of partially shaded PV arrays can be done completely remotely, potentially saving time and cost.

14 SOLAR ENERGY↗

DOE OSTI2023

Machine learning methods for fission product identification from Bragg curves

A fission time projection chamber (fission-TPC) was developed to provide precise neutron-induced fission measurements for several major actinides. As fission fragments lose energy in one of the gas volumes of the fission-TPC, energy loss information is captured and may be used to determine fission product yields as the stopping power of an ion is dependent on the atomic number. The work presented here demonstrates the ability to apply machine learning techniques for Bragg curve classification. A set of one million energy loss curves for 24 different fission-fragment elements was generated using common stopping power software. A ResNet architecture optimized for 1D data was used to train, test, and validate a model for light and heavy fission fragments using the simulated data. The resultant classification accuracy for the light and heavy fragments indicates that this could be a viable method for elemental classification of data from the fission-TPC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Impacts of Modern IT on LCLS-II Experiment Control Systems

Modern information technology (IT) is a broad term with vague and somewhat arbitrary boundaries which can depend on any given novice or subject matter expert’s notional understanding. For the purposes of this article, IT can be understood as standards in communication, computational power, and storage. Additionally, impacts of modern IT extend beyond its products of hardware and software to include associated work practices and engineering processes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

On-lattice kinetic Monte Carlo approaches for modeling molecular anisotropy in resveratrol crystallization

Stilbenes are a class of organic compounds with broad-ranging pharmaceutical and agricultural applications, which are typically isolated and purified through recrystallization. We are motivated by reducing experimental waste and optimizing yield via developing predictive simulations for processing-dependent crystal morphologies. Using resveratrol as a model stilbene system, we have developed an approach for simulating crystallization with molecular resolution using on-lattice kinetic Monte Carlo. In this work, we highlight modifications to the Stochastic Parallel PARticle Kinetic Simulator (SPPARKS) software package, which were essential to this application. Key enhancements include the incorporation of non-orthogonal cell shapes and monomer anisotropy approximations using bound hard spheres. This new SPPARKS application has been applied to resveratrol with attachment energy libraries obtained from density functional theory, resulting in excellent agreement with experimental morphology prediction.

crystallization↗

DOE OSTI2015

Verification assessment of piston boundary conditions for Lagrangian simulation of compressible flow similarity solutions

This work is concerned with the use of similarity solutions of the compressible flow equations as benchmarks or verification test problems for finite-volume compressible flow simulation software. In practice, this effort can be complicated by the infinite spatial/temporal extent of many candidate solutions or “test problems.” Methods can be devised with the intention of ameliorating this inconsistency with the finite nature of computational simulation; the exact strategy will depend on the code and problem archetypes under investigation. For example, self-similar shock wave propagation can be represented in Lagrangian compressible flow simulations as rigid boundary-driven flow, even if no such “piston” is present in the counterpart mathematical similarity solution. The purpose of this work is to investigate in detail the methodology of representing self-similar shock wave propagation as a piston-driven flow in the context of various test problems featuring simple closed-form solutions of infinite spatial/temporal extent. The closed-form solutions allow for the derivation of similarly closed-form piston boundary conditions (BCs) for use in Lagrangian compressible flow solvers. Finally, the consequences of utilizing these BCs (as opposed to directly initializing the self-similar solution in a computational spatial grid) are investigated in terms of common code verification analysis metrics (e.g., shock strength/position errors and global convergence rates).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

SU-E-CAMPUS-T-06: Initial Experience of Patient-Specific QA Using a Pencil Beam Scanning Proton Therapy System

Purpose: To illustrate patient QA results for the first 10 patients treated at Scripps Proton Center by comparing point dose measurement using an ion chamber and in-house developed secondary MU program, and the measurement of 2D dose distribution using an ion chamber array. Methods: At the time of writing, 10 patient plans were approved for treatment using Varian ProBeam pencil beam scanning system and Eclipse treatment planning software. We used the IBA CC04 0.04 cm3 ion chamber and PTW Unidos E electrometer for point dose measurement in a small water tank (Sun Nuclear 1D scanner). We developed independent MU check software based on measured pencil beam dose profiles for various energies. We used PTW Octavius 729 XDR array to evaluate 2D planar dose distribution. The 3D gamma at 3%/3 mm local dose was used to compare a 3D calculated dose plan with a 2D measured dose distribution using PTW Verisoft software. All fields were exported to a verification phantom plan and delivered at 0 degrees for simplicity. Results: Comparisons between the CC04 ion chamber measurement and calculated dose agree well within 1%. The PTW Octavius 729 XDR array exhibited some dose rate dependence in high dose rate pencil beam delivery. Nevertheless, the results, used as a relative measurement, passed the gamma criteria of 3%/3mm for greater than 90% of area in all patient fields. Visual inspection showed good agreement between ion chamber dose profile and the calculated plan. The in-house secondary check for MU agreed very well with the plan dose and measurement. The results will be updated with more patients treated. Conclusion: The initial patient specific QA results are encouraging for a new pencil beam scanning only proton therapy system.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

SU-E-T-43: A Methodology for Quality Control of IMPT Treatment Plan Based On VMAT Plan

Purpose: IMPT plan design is highly dependent on planner’s experiences. VMAT plan design is relatively mature and can even be automated. The quality of IMPT plan designed by in-experienced planner could be inferior to that of VMAT plan designed by experienced planner or automatic planning software. Here we introduce a method for designing IMPT plan based on VMAT plan to ensure the IMPT plan be superior to IMRT/VMAT plan for majority clinical scenario. Methods: To design a new IMPT plan, a VMAT plan is first generated either by experienced planner or by in-house developed automatic planning system. An in-house developed tool is used to generate the dose volume constrains for the IMPT plan as plan template to Eclipse TPS. The beam angles for IMPT plan are selected based on the preferred angles in the VMAT plan. IMPT plan is designed by importing the plan objectives generated from VMAT plan. Majority thoracic IMPT plans are designed using this plan approach in our center. In this work, a thoracic IMPT plan under RTOG 1308 protocol is selected to demonstrate the effectiveness and efficiency of this approach. The dosimetric indices of IMPT are compared with VMAT plan. Results: The PTV D95, lung V20, MLD, mean heart dose, esophagus D1, cord D1 are 70Gy, 31%, 17.8Gy, 25.5Gy, 73Gy, 45Gy for IMPT plan and 65.3Gy, 34%, 21.6Gy, 35Gy, 74Gy, 48Gy for VMAT plan. For majority cases, the high dose region of the normal tissue which is in proximity of PTV is comparable between IMPT and VMAT plan. The low dose region of the IMPT plan is significantly better than VMAT plan. Conclusion: Using the knowledge gained in VMAT plan design can help efficiently and effectively design high quality IMPT plan. The quality of IMPT plan can be controlled to ensure the superiority of IMPT plan compared to VMAT/IMRT plan.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Preliminary Nuclear Containment Vessel Modeling for Multi-Hazard Probabilistic Risk Assessment under Seismic Hazards and Concrete Degradation

The current practice for natural phenomena hazards (NPH) risk assessment of nuclear facilities is to compute the risk for each hazard independently and then compound the total risk as a combination of single hazard risks. This state of practice does not consider correlations between hazards and the cascading impacts to structures, systems, and components (SSCs), and could thus underestimate the NPH risk or overestimate the nuclear facility safety. Events such as the Fukushima Daiichi accident have highlighted the importance of multi-hazard risk considerations to nuclear power plants (NPPs) that quantify the cascading damage effects to SSCs in the risk models. Moreover, the current fleet of NPPs in the United States is aging; these NPPs are now expected to operate well beyond their initially planned design life. Aging-related deterioration can potentially decrease the capacity of critical structures such as containment vessels to withstand NPH. Such aging considerations may not be adequately accounted for by the current NPH risk assessment guidelines. This paper presents a preliminary modeling and simulation of a representative reinforced concrete containment vessel subjected to seismic mainshock and aftershock considering concrete degradation due to alkali silica reaction. The broader aim is to develop multi-hazard time-dependent fragility functions that could be subsequently used in the probabilistic risk assessment (PRA) model. The multi-hazard component comes into play due to the consideration of damage to the containment vessel under seismic loads and concrete degradation. Consideration of concrete degradation also brings into play the time-dependent nature of the containment vessel response. The response of the containment vessel under varying degrees of concrete degradation to seismic loads is investigated. The results presented are simulated using the Multi-hazard Analysis for STOchastic time-DOmaiN phenomena (MASTODON) software for seismic analysis and the Blackbear software for concrete degradation and damage modeling. Both software are open source and developed within the Multiphysics Object-Oriented Simulation Environment (MOOSE).

42 ENGINEERING↗

DOE OSTI2018

Performance Evaluation of the CHKED Multi-Elemental Analysis and Software

The Hybrid K-edge Densitometer (HKED) is a high precision safeguards assay system developed by Ottmar and Eberle [1] for quantification of the U and Pu concentrations of dissolver solutions in spent nuclear fuel reprocessing. The HKED measurement supplements traditional destructive assay methods such as Isotope Dilution Mass Spectrometry (IDMS) and is an essential component of the international safeguards program implementation at these facilities. The Canberra Hybrid K-Edge Densitometry (CHKED) software was recently developed by Canberra Industries to better address the changing composition of the nuclear fuel cycle by addition of a multi-elemental analysis capability to the K-Edge transmission measurement. Our evaluation of the CHKED software was performed at the request of the International Atomic Energy Agency (IAEA) to examine the functionality and performance of the CHKED software and algorithms and identify potential areas for improvement of the software. The reader is assumed to be familiar with the HKED technique and its current implementation in safeguards assay of U and Pu in the nuclear fuel cycle. The Canberra Hybrid K-Edge Densitometry CHKED software replicates functionality of the older VMSbased Hybrid K-Edge Densitometer (HKED) software and incorporates additional analysis algorithms and tools. When the traditional HKED analyses are selected, the CHKED software appears to faithfully reproduce the measurement results as reported by the older software. The CHKED software includes a Multi-elemental K-Edge (MEKED) analysis based in part on algorithms devised at Los Alamos National Laboratory. In principle, the MEKED analysis represents a significant advancement over the traditional HKED analysis, providing a capability to analyze the actinide concentrations from complex solutions, such as low U:Pu ratios (e.g., U:Pu = 1:1) including additional minor actinide components such as Np and Am. However, this MEKED analysis is somewhat limited by reliance on a region of interest (ROI) analysis of the spectrum, the need for extensive calibration measurements and a simplistic interpretation of the KED transmission spectrum. Finally, the MEKED algorithm set associated with the CHKED software (V1.0) acquired by Oak Ridge National Laboratory (ORNL) from Canberra Industries does not seem to be “finished” (e.g., the MEKED analysis seems to only determine measurement results for two actinides with while results for the minor actinides appear to be highly dependent on declaration values).

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2020

Treatment of Tilted Sonar Data for Salt Cavern Analysis

Structural modeling and visualization of salt caverns requires three-dimensional representations. These representations are typically produced from sonar surveys conducted by companies that then produce a report of depths, distances, and volumes. There are multiple formats that are vendor dependent, and, as technology improves, there have been changes from only horizontal surveys to inclined shots for ceilings and floors to mid-cavern inclined shots. For geomechanical modeling, leaching predictions, and cavern stability visualizations, Sandia has previously written in-house software, called SONAR8, that created a consistent geometry format from the processed sonar reports. However, the increase in the need for mid-cavern inclined surveys led to the discovery of certain limitations in that code. This report describes methods used to process the multiple different formats to handle inclined shots in a consistent and accurate manner in our modeling efforts. A set of file formats and a database schema that was developed for this work is also documented in the appendices.

02 PETROLEUM↗

DOE OSTI2021

Corrosion Detection LDRD Seedling (Final Report)

Automation techniques for recognizing material defects are very common in fields like infrastructure survey and civil engineering; however, the defects are usually easily distinguishable from their background, on a larger scale (e.g. cement bridges), and very specific. Extracting information about a defect that is near or equal to the background of the data can be extremely difficult. Images with heavy background corrosion, pitting, cracking, and man-made defects (such as welding) makes extracting information on a specific defect near-impossible. This is especially true when the defect is on the micron level and the dynamic range of your image taking instrument is low. So, a simplified, Java-based Fiji™ (ImageJ) defect detection program, dependent on a ‘flag’ system, was proposed for data that has a micron level hairline crack that is near or equal to the background. The utilization of the built-in functions, plugins, and macro scripting capability of the Java-based software sends a series of flags to the user that help to identify if the surface contains a defect of interest and to characterize that defect.

42 ENGINEERING↗

DOE OSTI2016

Development of an Efficient Approach to Perform Neutronics Simulations for Plutonium-238 Production

Conversion of 238Pu decay heat into usable electricity is imperative to power National Aeronautics and Space Administration (NASA) deep space exploration missions; however, the current stockpile of 238Pu is diminishing and the quality is less than ideal. In response, the US Department of Energy and NASA have undertaken a program to reestablish a domestic 238Pu production program and a technology demonstration sub-project has been initiated. Neutronics simulations for 238Pu production play a vital role in this project because the results guide reactor safety-basis, target design and optimization, and post-irradiation examination activities. A new, efficient neutronics simulation tool written in Python was developed to evaluate, with the highest fidelity possible with approved tools, the time-dependent nuclide evolution and heat deposition rates in 238Pu production targets irradiated in the High Flux Isotope Reactor (HFIR). The Python Activation and Heat Deposition Script (PAHDS) was developed specifically for experiment analysis in HFIR and couples the MCNP5 and SCALE 6.1.3 software quality assured tools to take advantage of an existing high-fidelity MCNP HFIR model, the most up-to-date ORIGEN code, and the most up-to-date nuclear data. Three cycle simulations were performed with PAHDS implementing ENDF/B-VII.0, ENDF/B-VII.1, and the Hybrid Library GPD-Rev0 cross-section libraries. The 238Pu production results were benchmarked against VESTA-obtained results and the impact of various cross-section libraries on the calculated metrics were assessed.

depletion↗

DOE OSTI2021

Cartesian message passing neural networks for directional properties: Fast and transferable atomic multipoles

The message passing neural network (MPNN) framework is a promising tool for modeling atomic properties but is, until recently, incompatible with directional properties, such as Cartesian tensors. We propose a modified Cartesian MPNN (CMPNN) suitable for predicting atom-centered multipoles, an essential component of ab initio force fields. The efficacy of this model is demonstrated on a newly developed dataset consisting of 46 623 chemical structures and corresponding high-quality atomic multipoles, which was deposited into the publicly available Molecular Sciences Software Institute QCArchive server. We show that the CMPNN accurately predicts atom-centered charges, dipoles, and quadrupoles and that errors in the predicted atomic multipoles have a negligible effect on multipole–multipole electrostatic energies. The CMPNN is accurate enough to model conformational dependencies of a molecule’s electronic structure. This opens up the possibility of recomputing atomic multipoles on the fly throughout a simulation in which they might exhibit strong conformational dependence.

Glick, Zachary L. (ORCID:0000000309002849)↗

DOE OSTI2017

Study of the distribution profile of iron ions implanted into silicon

Iron ions with energies of 90 and 250 keV and a dose of 10{sup 16} cm{sup –2} are implanted into a silicon single crystal with the (110) orientation. The method of Rutherford backscattering in combination with channeling is used to study the distribution profiles of the introduced impurity and also the profiles of the distribution of radiation-induced defects in the crystal lattice. Experimental data are compared with the results of simulation performed using the TRIM software package. It is shown that, at an energy of 4.6 keV/nucleon, the average projected ranges coincide; however, at an energy of 1.6 keV/nucleon, the difference amounts to 35%. In addition, it is shown that the calculation incorrectly takes into account the dose dependence at energies of 1.6–4.6 keV/nucleon.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Porotomo: InSAR Data from San Emidio Geothermal Field, Nevada, 1992-2010

This submission contains tarred pair directories for interferometric synthetic aperture radar (InSAR) data covering San Emidio Geothermal Field in Nevada, USA as part of the porotomo project. Data included within this submission are the following: > ENVI_T120_GDR.tgz: Tarred directory containing 39 Envisat track 120 tarred, pair subdirectories spanning from 2003-Oct-29 to 2010-Jun-09. > ENVI_T27_GDR.tgz: Tarred directory containing 32 Envisat track 27 tarred, pair subdirectories spanning from 2004-Jun-23 to 2010-Apr-28. > ERS_T27_GDR.tgz: Tarred directory containing 35 ERS track 27 tarred, pair subdirectories spanning from 1992-Jun-07 to 2000-Sep-27. > ENVI_T27_SQR_drange_utm_cut.grd: SqueeSAR-derived data product for Enivsat track 27 from Eneva, et al. (2011) (provided by TRE Altamira) in terms of unwrapped range change rate. > MSTvsSQR_GDR.tgz: Tarred directory containing Easting gradient files for each satellite and track corresponding to the MST data products and the SqueeSAR data products. > sanem_dem_utm.grd: Digital elevation model (DEM) used in the creation of the interferograms. Explanation of pair subdirectories (contained within ENVI_T120_GDR, ENVI_T27_GDR, ERS_T27_GDR): Pairs are chosen based on a minimum spanning tree (MST) algorithm with image quality (as measured by the amount of phase noise within an interferometric pair) as the weighting criterion. Pairs are formed using the InSAR processing software GMT5SAR (Sandwell et al., 2011). Pair subdirectories are named by starting and ending epochs in YYYYMMDD_YYYYMMDD format. Each tarred pair directory contains GRD files for wrapped phase data (radians) and wrapped phase data after application of a modified Goldstein filter that depends on coherence (Goldstein & Werner, 1997; Baran et al., 2003; Sandwell et al., 2011). The data are given in both latitude/longitude and Universal Transverse Mercator (Zone 11N). Raw Synthetic Aperture Radar (SAR) data from the Envisat and ERS satellite missions operated by the European Space Agency (ESA) are copyrighted by ESA and were provided through the WInSAR consortium at the UNAVCO facility.

15 GEOTHERMAL ENERGY↗

DOE OSTI2020

Discrete Element Method Analysis for Metal Powders Used in Additive Manufacturing, and DEM Simulation Tutorial Using LIGGGHTS-PUBLIC [PowerPoint and paper]

Discrete Element Method (DEM) is a method of analysis to evaluate the dynamic interactions between granular particles. This method has been used in the pharmaceutical industry to improve the powder compaction process for tablet manufacturing. There are also applications in agriculture, food industry, and manufacturing. Direct energy deposition is an additive manufacturing technique which uses metallic powders fed through a nozzle, melted using a directed laser, and transformed into a solid object layer by layer. One way of feeding metal particles into the system involves the use of a vibrating hopper. Given a specified amplitude and frequency input, the hopper will enable the powder to travel up a path, and inject through the system with assistance from a stream of gas. The mechanical properties of a printed object can vary, depending on the characteristics of the powder flow and the particles’ as-received properties. Improved understanding of dynamic interactions of flowing powders could enable additive manufacturing components with 2D or 3D variations in mechanical properties, e.g., density. This work uses DEM simulation software to investigate the effects of particle cohesion, friction, and density on the quality of the flow by performing an angle of repose simulation, which is often used as a metric to evaluate the flowability of powders.

36 MATERIALS SCIENCE↗