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High-level support for simulations in astro- and elementary particle physics

To fully exploit the potential of modern supereomputing systems, when performing particle and astrophysics simulations, the special user support unite called simulation laboratory “Elementary- and Astro-Particle Physics” (Sim-Lab E&A Particle) is established at Steinbuch Centre for Computing of the Karlsruhe Institute for Technology. SimLab is providing advanced support to scientific groups in developing the simulation software and porting them into up-to-date super-computing infrastructures. Some details of how the SimLab is governed and cooperation with developers and users of codes are presented in this work in progress paper including examples about code THiSMPI for simulation of particle accelerations in supernovae shock fronts and the KB3D code for solving quantum kinematic equations that could be used in simulations of heavy ion collisions or laser excited semiconductor systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Quantum Application Specifications and Benchmarks

This software describes computational tasks for quantum computers that are derived from LANL basic science research applications such as the modeling of materials, chemicals and compounds at atomic scales. The computations focus on quantum simulation tasks, such as quantum dynamics, thermal state preparation and ground state estimation. The primary function of the software is to develop estimates of the requirements for large-scale fault-tolerant quantum computers to solve these scientific computations. The secondary focus of the software are codes for assessing the limitations of conducting quantum computations on classical computers.

Coffrin, Carleton↗

Predictive Model and Methodology for Heat Treatment Distortion Final Report CRADA No. TC-298-92

This project was a multi-lab, multi-partner CRADA involving LLNL, Los Alamos National Laboratory, Sandia National Laboratories, Oak Ridge National Laboratory, Martin Marietta Energy Systems and the industrial partner, The National Center of Manufacturing Sciences (NCMS). A number of member companies of NCMS participated including General Motors Corporation, Ford Motor Company, The Torrington Company, Gear Research, the Illinois Institute of Technology Research Institute, and Deformation Control Technology •. LLNL was the lead laboratory for metrology technology used for validation of the computational tool/methodology. LLNL was also the lead laboratory for the development of the software user interface , for the computational tool. This report focuses on the participation of LLNL and NCMS. The purpose of the project was to develop a computational tool/methodology that engineers would use to predict the effects of heat treatment on the _size and shape of industrial parts made of quench hardenable alloys. Initially, the target application of the tool was gears for automotive power trains.

36 MATERIALS SCIENCE↗

Physics-Informed Learning Machines for Multiscale and Multiphysics Problems (PHILMS) (Technical Report)

The research work at University of California Santa Barbara (UCSB) resulted in several new developments in the areas of scientific machine learning, numerical analysis, and practical methods for data-driven modeling, prediction, reductions, and simulation. Many of the projects were carried out in collaboration with members of the national laboratories at Sandia National Laboratories (SNL), Pacific Northwestern National Laboratories (PNNL), and other institutions. Results included developing new scientific machine learning methods, related theory and mathematical frameworks for analysis and training, data-driven numerical solvers, and related tools and software for scientific computation. During the support period, over 16+ papers were submitted for publication, and 4 open-source software packages were developed and released (available at http://atzberger.org/). In addition, 7+ students and 2 post-docs were mentored in collaboration with the laboratory staff for future careers in academia, government labs, and industry.

97 MATHEMATICS AND COMPUTING↗

Moving Toward an Optimal and Automated Geospatial Network for CCUS Infrastructure

Modifications in the global climate are being driven by the anthropogenic release of greenhouse gases (GHG) including carbon dioxide (CO 2 ) (Middleton et al. 2014). CO 2 emissions have, for example, been directly linked to an increase in total global temperature (Seneviratne et al. 2016). Strategies that limit CO 2 emissions—like CO 2 capture, utilization, and storage (CCUS) technology—can greatly reduce emissions by capturing CO 2 before it is released to the atmosphere. However, to date CCUS technology has not been developed at a large commercial scale despite several promising high profile demonstration projects (Middleton et al. 2015). Current CCUS research has often focused on capturing CO 2 emissions from coal-fired power plants, but recent research at Los Alamos National Laboratory (LANL) suggests focusing CCUS CO 2 capture research upon industrial sources might better encourage CCUS deployment. To further promote industrial CCUS deployment, this project builds off current LANL research by continuing the development of a software tool called SimCCS, which estimates a regional system of transport to inject CO 2 into sedimentary basins. The goal of SimCCS, which was first developed by Middleton and Bielicki (2009), is to output an automated and optimal geospatial industrial CCUS pipeline that accounts for industrial source and sink locations by estimating a Delaunay triangle network which also minimizes topographic and social costs (Middleton and Bielicki 2009). Current development of SimCCS is focused on creating a new version that accounts for spatial arrangements that were not available in the previous version. This project specifically addresses the issue of non-unique Delaunay triangles by adding additional triangles to the network, which can affect how the CCUS network is calculated.

54 ENVIRONMENTAL SCIENCES↗

Globus platform-as-a-service for collaborative science applications

Globus, developed as Software-as-a-Service (SaaS) for research data management, also provides APIs that constitute a flexible and powerful Platform-as-a-Service (PaaS) to which developers can outsource data management activities such as transfer and sharing, as well as identity, profile and group management. By providing these frequently important but always challenging capabilities as a service, accessible over the network, Globus PaaS streamlines web application development and makes it easy for individuals, teams, and institutions to create collaborative applications such as science gateways for science communities. We introduce the capabilities of this platform and review representative applications.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

SPSP Phase III Recruiting, Selecting, and Developing Secure Power Systems Professionals: Behavioral Interview Guidelines by Job Roles

The Secure Power Systems Professional Phase III final report was released last year which an appendix of Behavioral Interview Guidelines by Job Roles. This new report is that appendix broken out as a standalone document to assist utilities in recruiting and developing Secure Power Systems Professionals at their site. The complete list of knowledge, skills, and abilities required in each of the studied job roles was assembled into the Behavioral Interview Guidelines. The guidelines were developed to apply the results of Phases I and II in a format that can be used in part or in whole to align workforce capabilities with the strategic goals and tactical focus of a power grid organization. These guidelines may 1) be applied to develop performance reviews or to produce individual professional development programs for existing staff; 2) assist in specifying learning objectives for a training or education program; and 3) be easily incorporated into most human capital software to facilitate development of job descriptions that comply with guidelines established by the Society of Human Resource Management. The guidelines can be immediately applied by human resources professionals, recruiters, and hiring managers to assist in recruiting and interviewing candidates for new SPSP position openings.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Using GIS for Processing, Analysis and Visualization of Hydrological Model Data - 16202

The Applied Research Center at Florida International University (ARC-FIU) is supporting the soil and groundwater remediation efforts of the U.S. Department of Energy's (DOE's) Savannah River Site (SRS) by developing a surface water model to simulate the hydrology and the fate and transport of contaminants and sediment in the Tims Branch watershed. Advances in ArcGIS software through the development of spatial GIS database (geo-database) technology, coupled with the development of data models such as ArcHydro which possesses a spatial relational database management system (RDMS) schema and relationship structure specific to hydrologic systems, provides modelers with tools and applications to assist in the processing, analysis and visualization of flow and contaminant transport data. In addition, the coupling of this type of geo-database structure with a numerical modeling package such as MIKE SHE/MIKE 11 can serve as an efficient tool that significantly reduces the time needed for data preparation. The MIKE modeling system has a geographic information systems (GIS) user interface built into its system that can directly use GIS data for model inputs. GIS-based hydrologic models can provide a spatial element that other hydrologic models lack. GIS is important for processing and analysis of large spatio-temporal datasets derived from multiple sources that are being used for setting up of models, model calibration and simulation of flow and contaminant fate and transport. GIS-based approaches in hydrological modeling can also provide the benefit of combining different layers of geographic data to create new integrated information which can be quite useful for creating dependent or independent hydrological variables. ARC-FIU has developed an ArcGIS geo-database to support the hydrological modeling work being conducted at SRS. The SRS geo-database was developed based on the ArcHydro and ArcGIS Base Map data models with modifications made for project specific input parameters. The significance of this approach was to ensure its replicability for potential application at other DOE sites. The SRS geo-database assists in the storage and management of GIS and time series data being used for hydrological model development at Savannah River Site. Other GIS tools such as ArcGIS Model Builder coupled with Python scripting have enabled the automation of many of the repetitive geo-processing tasks required for pre- and post-processing of the hydrological modeling data. Automation of many of the data processing tasks has facilitated faster and hence more complex analyses of field test data. The toolbox created is also a scalable and reusable application that can be implemented in other watersheds. This paper describes the use of ArcGIS tools for the pre-processing, spatial delineation and analysis of hydrological model data; for automation of repetitive geo-processing tasks; and for visualization of different hydrological components of the Tims Branch watershed. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Light Water Reactor Sustainability Program: Use of Time Distributions to Predict Operator Procedure Performance in Dynamic Human Reliability Analysis

The Human Unimodel for Nuclear Technology to Enhance Reliability (HUNTER) framework affords software capable of conducting human reliability analysis (HRA) using a dynamic approach built around operating procedures (OPs) from nuclear power plants (NPPs). Previous HUNTER reports document the development of this software tool, the coupling of HUNTER to the simulator code, the collection of operator performance data by using simulators to calibrate HUNTER models, and linking HUNTER to probabilistic risk assessment (PRA) software. The present report largely addresses two topics. The first is a new function in HUNTER called the HUNTER Procedure Performance Predictor (P3). HUNTER P3 uses HUNTER’s built in Monte Carlo tools featuring human performance variability to identify potential error traps in procedures. The second topic is time distribution analysis to generate time inputs for dynamic HRA. The current analysis was performed to investigate time distributions for task primitives, which are the minimum task unit of analysis used in dynamic HRA modeling. Using the time distribution data, the elapsed time for human actions in an extended loss of AC power (ELAP) scenario is then investigated. Time data and prediction are essential for modeling procedure performance.

99 GENERAL AND MISCELLANEOUS↗

SU-F-BRD-04: Development of a Secondary MU Calculation Tool for An Integrated MR-LINAC

Purpose: To develop a fast secondary MU calculation tool for an integrated MR-Linac, an emerging technology for delivering image-guided on-line adaptive therapy. Methods: A software tool was developed to implement a modified Clarkson integration algorithm for point-dose calculation, considering the dosimtric effect of a magnetic field. A research planning system, considering the presence of a perpendicular 1.5 T magnetic field, was used to extract the beam data (e.g., depth doses and beam profiles) required for the MU calculation in homogeneous phantom of 60×60×40 cm3 for a prototype of MR-Linac integrating a 1.5 T MR scanner with 6MV photon beams. These dosimetric data may be replaced with those to be collected during the commissioning measurement of the MR-Linac. Results: The presence of the magnetic field resulted in noticeable changes including (1) shifts in beam profiles for small fields (< 2×2 cm2), and (2) changes in central-axis doses when one of field edges is < 2 cm away from the central axis. For example, the maximum change in central-axis dose was up to 8% for one of the field borders with a distance away from the central axis of <1 cm. These changes are relevant for the MU calculation particularly for IMRT and VMAT, where most of segments are small. These magnetic field affected beam profiles and depth doses were included in the software tool. The MU calculations from the software tool for selective representative plans were found to agree with those from the research planning system within 10%. Conclusion: The presence of a perpendicular magnetic field results in noticeable changes in beam profiles and depth doses for small fields. These changes are included in the secondary MU calc{sup 33}u{sup 3}lation to be used as a redundancy check for an integrated MR-Linac.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Assessment of Survey Results from Advanced Reactor Industry Domain Experts on Nonlinear Soil-Structure Interaction Analysis Software Verification and Validation

The seismic load case has a significant impact on the design and cost of nuclear power plants. Given the need to substantially reduce cost, advanced reactor designers are looking to leverage numerical tools that enable seismic analysis of an integrated vessel/support/structure/soil system. Modern nonlinear analysis tools provide a solution, capturing dynamic coupling between components (including soil-structure interaction (SSI)) concurrent with nonlinear behavior in one or more parts of the system. Although these methods have a rich history of technical development and implementation, software quality assurance (SQA) following nuclear industry standards remains a significant burden for those wishing to adopt such methods for advanced reactor design and licensing. To reduce the SQA burden, this project will develop the guidance for SQA verification and validation (V&V) of coupled nonlinear SSI analysis tools, to include a test matrix of software features and test problems to support commercial grade dedication (CGD). The guidance is intended to be technology-neutral: supporting designers of all advanced reactors. To maximize the value of the project to reactor designers, the project team performed focused surveys of and interviews with advanced reactor designers. Additionally, the project surveyed members of the broader industry involved in reactor design and licensing. The aggregated industry feedback consists of written survey responses, live polling responses, focused interviews, and informal feedback provided after outreach presentations, collectively referred to as “survey results”. Herein, the survey results are reported, reviewed, and assessed to inform follow-on project activities. The survey results confirmed the familiarity of the industry with the coupled nonlinear SSI analysis. They also affirm the project need based upon the expressed intent to (1) incorporate nonlinear features and (2) pursue the coupled nonlinear SSI analysis to reduce seismic demands and construction costs. All reactor designers indicated their intent to incorporate two or more nonlinear features, and all reactor designer respondents opined that the coupled nonlinear SSI analysis would allow for the optimization of the reactor design and construction. However, the programmatic challenges, whether real or perceived, present a significant barrier to reactor designers. The barrier most commonly identified by the reactor designer population was regulatory risk, with 70% citing this as a reason not to pursue the approach. The perceived regulatory risk identified by the reactor designers underscores the importance of regulator engagement and dialogue in this project. Additionally, half of the reactor designers identified cost and lack of guidance as a deterrent. The survey results also provide insights to tailor specific aspects of the guidance document and test matrix. The project plans to prepare both a formal referenceable guidance document and a collaborative, web-based test matrix and problem set. The project will focus on more complete test problem definitions for the prioritized nonlinear features over shallower problem descriptions for a larger set of features. The nonlinearities prioritized as high based upon survey feedback include fluid-structure interaction and seismic isolation and energy dissipation devices. The nonlinearities prioritized as intermediate include nonlinear geomaterials, nonlinear concrete, nonlinear steel, and interface/contact nonlinearity. Deep embedment and the associated nonlinear phenomena are assigned the lowest priority based upon survey feedback.

42 ENGINEERING↗

Technical Note: A fast online adaptive replanning method for VMAT using flattening filter free beams

Purpose: To develop a fast replanning algorithm based on segment aperture morphing (SAM) for online replanning of volumetric modulated arc therapy (VMAT) with flattening filter free (FFF) beams. Methods: A software tool was developed to interface with a VMAT research planning system, which enables the input and output of beam and machine parameters of VMAT plans. The SAM algorithm was used to modify multileaf collimator positions for each segment aperture based on the changes of the target from the planning (CT/MR) to daily image [CT/CBCT/magnetic resonance imaging (MRI)]. The leaf travel distance was controlled for large shifts to prevent the increase of VMAT delivery time. The SAM algorithm was tested for 11 patient cases including prostate, pancreatic, and lung cancers. For each daily image set, three types of VMAT plans, image-guided radiation therapy (IGRT) repositioning, SAM adaptive, and full-scope reoptimization plans, were generated and compared. Results: The SAM adaptive plans were found to have improved the plan quality in target and/or critical organs when compared to the IGRT repositioning plans and were comparable to the reoptimization plans based on the data of planning target volume (PTV)-V100 (volume covered by 100% of prescription dose). For the cases studied, the average PTV-V100 was 98.85% ± 1.13%, 97.61% ± 1.45%, and 92.84% ± 1.61% with FFF beams for the reoptimization, SAM adaptive, and repositioning plans, respectively. The execution of the SAM algorithm takes less than 10 s using 16-CPU (2.6 GHz dual core) hardware. Conclusions: The SAM algorithm can generate adaptive VMAT plans using FFF beams with comparable plan qualities as those from the full-scope reoptimization plans based on daily CT/CBCT/MRI and can be used for online replanning to address interfractional variations.

60 APPLIED LIFE SCIENCES↗

SU-E-T-465: Implementation of An Automated Collision Detection Program Using Open Source Software for the Pinnacle Treatment Planning System

Purpose: Potential collisions between the gantry head and the patient or table assembly are difficult to detect in most treatment planning systems. We have developed and implemented a novel software package for the representation of potential gantry collisions with the couch assembly at the time of treatment planning. Methods: Physical dimensions of the Varian Edge linear accelerator treatment head were measured and reproduced using the Visual Python display package. A script was developed for the Pinnacle treatment planning system to generate a file with the relevant couch, gantry, and isocenter positions for each beam in a planning trial. A python program was developed to parse the information from the TPS and produce a representative model of the couch/gantry system. Using the model and the Visual Python libraries, a rendering window is generated for each beam that allows the planner to evaluate the possibility of a collision. Results: Comparison against heuristic methods and direct verification on the machine validated the collision model generated by the software. Encounters of <1 cm between the gantry treatment head and table were visualized as collisions in our virtual model. Visual windows were created depicting the angle of collision for each beam, including the anticipated table coordinates. Visual rendering of a 6 arc trial with multiple couch positions was completed in under 1 minute, with network bandwidth being the primary bottleneck. Conclusion: The developed software allows for quick examination of possible collisions during the treatment planning process and helps to prevent major collisions prior to plan approval. The software can easily be implemented on future planning systems due to the versatility and platform independence of the Python programming language. Further integration of the software with the treatment planning system will allow the possibility of patient-gantry collision detection for a range of treatment machines.

60 APPLIED LIFE SCIENCES↗

Virtual Engineering of Low-Temperature Conversion

In this work, we present the development of an overarching software framework and supporting multiphysics models to simulate the end-to-end process of biomass conversion. This virtual engineering (VE) software is designed with the goal of accelerating research and development and reducing risk for market-relevant biomass conversion processes. We currently support multiple models, computing paradigms, and fidelities representing the steps of feedstock pretreatment, enzymatic hydrolysis, and bioconversion. Although this VE approach was developed to support a biomass workflow, we have designed each component in a way that allows us to easily support new domains, unit models, and feedstocks. We begin by presenting the user-facing aspects of the VE software and highlight how simulated elements are defined and linked by VE functions. We then present an overview of the high-fidelity computational fluid dynamics (CFD) models developed to support our target domain before segueing into our efforts to develop accurate and fast surrogate models, capturing the salient outcomes from the CFD simulations in a significantly less computationally demanding manner. We then present how VE calculations interface with a commercial techno-economic analysis software, Aspen Plus. We conclude by presenting VE case studies that leverage these methods and discuss how our methods can be extended to support a wide variety of accelerated biofuel commercialization pathways in the future.

biofuel↗

Development of a Data Acquisition System for Kinetic Inductance Detectors: Wide Dynamic Range and High Sampling Rate for Astronomical Observation

Microwave kinetic inductance detectors have a variety of potential applications in astronomical observations. We built a data acquisition system for kinetic inductance detectors combining a dedicated analog board and a commercially available digital board to meet the requirements of astronomical measurements, such as observation of the cosmic microwave background. This paper reports the status of the development of the data acquisition system. We have already achieved simultaneous readout through 120 channels using a direct down-conversion method to decode the signal. A variety of software has been developed and tested using the functionalities of the system and actual detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Artificial Intelligence and Machine Learning for Bioenergy Research: Opportunities and Challenges

The integration of artificial intelligence and machine learning (AI/ML) with automated experimentation, genomics, biosystems design, and bioprocessing technologies is poised to revolutionize scientific investigation and, particularly, bioenergy research. To identify the opportunities and challenges in this emerging research area, the U.S. Department of Energy’s (DOE) Biological and Environmental Research program (BER) and Bioenergy Technologies Office (BETO) held a joint virtual workshop on AI/ML for Bioenergy Research (AMBER) on August 23–25, 2022. These interests have since been amplified in a September 2022 Executive Order, “Advancing Biotechnology and Biomanufacturing Innovation for a Sustainable, Safe, and Secure U.S. Bioeconomy,” to promote a whole-of government approach to biotechnology development (White House 2022). Approximately 50 scientists with various backgrounds and expertise from academia, industry, and DOE national laboratories met to discuss the opportunities and challenges of AI/ML for bioenergy research. Workshop participants were tasked with assessing the potential for AI/ML and laboratory automation to advance biological understanding and engineering in general. They particularly examined how integrating AI/ML tools with laboratory automation could accelerate biosystems design and optimize biomanufacturing. Discussions included the data and computational infrastructure needed to augment biosystems design applications and the expertise and workforce development efforts urgently required to shift integrated systems toward bioenergy research more broadly. Participants discussed many existing and future applications of AI/ML for biosystems design ranging from enzymes to plants and microbes, microbiomes, and bioprocess development. They also identified three key categories of scientific and technical opportunities and challenges: high-quality data, AI/ML algorithms, and laboratory automation. Several main takeaways emerged from the workshop: 1. Numerous AI/ML and automated experimentation applications exist for a variety of DOE mission needs in energy and the environment; 2. Exemplary research grand challenges for which AI/ML could provide solutions include: building microbes and microbial communities to specifications, developing closed-loop autonomous design and control for biosystems design, and advancing scale-up and automation; 3. Lack of sufficient high-quality, annotated data hinders the development of AI/ML applications; 4. New and improved AI/ML tools are needed, particularly those meeting the specific needs of the BER and BETO research communities; 5. Trade-offs in performance, cost, and reliability exist between deploying commercially available versus building custom-developed instrumentation and software for automated or autonomous experimentation; translation of manual to automated or autonomous methods is often a nontrivial endeavor; 6. Training a new generation of young scientists who can develop and apply AI/ML tools is needed to solve long-standing scientific challenges in bioenergy research. The integration of AI/ML tools and automated experimentation represents a new data-driven research paradigm complementary to the traditional hypothesis-driven research paradigm. This paradigm accelerates design and optimization of biological systems and processes for a variety of DOE mission needs in energy and the environment. The AMBER workshop broadly explored the potential of this new paradigm for bioenergy research, of particular interest to BER and BETO, and identified key challenges and opportunities that DOE can address in the coming years by leveraging its unique capabilities and resources.

59 BASIC BIOLOGICAL SCIENCES↗

Practice Patterns Analysis of Ocular Proton Therapy Centers: The International OPTIC Survey

Purpose: To assess the planning, treatment, and follow-up strategies worldwide in dedicated proton therapy ocular programs. Methods and Materials: Ten centers from 7 countries completed a questionnaire survey with 109 queries on the eye treatment planning system (TPS), hardware/software equipment, image acquisition/registration, patient positioning, eye surveillance, beam delivery, quality assurance (QA), clinical management, and workflow. Results: Worldwide, 28,891 eye patients were treated with protons at the 10 centers as of the end of 2014. Most centers treated a vast number of ocular patients (1729 to 6369). Three centers treated fewer than 200 ocular patients. Most commonly, the centers treated uveal melanoma (UM) and other primary ocular malignancies, benign ocular tumors, conjunctival lesions, choroidal metastases, and retinoblastomas. The UM dose fractionation was generally within a standard range, whereas dosing for other ocular conditions was not standardized. The majority (80%) of centers used in common a specific ocular TPS. Variability existed in imaging registration, with magnetic resonance imaging (MRI) rarely being used in routine planning (20%). Increased patient to full-time equivalent ratios were observed by higher accruing centers (P=.0161). Generally, ophthalmologists followed up the post–radiation therapy patients, though in 40% of centers radiation oncologists also followed up the patients. Seven centers had a prospective outcomes database. All centers used a cyclotron to accelerate protons with dedicated horizontal beam lines only. QA checks (range, modulation) varied substantially across centers. Conclusions: The first worldwide multi-institutional ophthalmic proton therapy survey of the clinical and technical approach shows areas of substantial overlap and areas of progress needed to achieve sustainable and systematic management. Future international efforts include research and development for imaging and planning software upgrades, increased use of MRI, development of clinical protocols, systematic patient-centered data acquisition, and publishing guidelines on QA, staffing, treatment, and follow-up parameters by dedicated ocular programs to ensure the highest level of care for ocular patients.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

CBP Toolbox Version 3.0 “Beta Testing” Performance Evaluation

One function of the Cementitious Barriers Partnership (CBP) is to assess available models of cement degradation and to assemble suitable models into a “Toolbox” that would be made available to members of the partnership, as well as the DOE Complex. To this end, SRNL and Vanderbilt University collaborated to develop an interface using the GoldSim software to the STADIUM @ code developed by SIMCO Technologies, Inc. and LeachXS/ORCHESTRA developed by Energy research Centre of the Netherlands (ECN). Release of Version 3.0 of the CBP Toolbox is planned in the near future. As a part of this release, an increased level of quality assurance for the partner codes and the GoldSim interface has been developed. This report documents results from evaluation testing of the ability of CBP Toolbox 3.0 to perform simulations of concrete degradation applicable to performance assessment of waste disposal facilities. Simulations of the behavior of Savannah River Saltstone Vault 2 and Vault 1/4 concrete subject to sulfate attack and carbonation over a 500- to 1000-year time period were run using a new and upgraded version of the STADIUM @ code and the version of LeachXS/ORCHESTRA released in Version 2.0 of the CBP Toolbox. Running both codes allowed comparison of results from two models which take very different approaches to simulating cement degradation. In addition, simulations of chloride attack on the two concretes were made using the STADIUM @ code. The evaluation sought to demonstrate that: 1) the codes are capable of running extended realistic simulations in a reasonable amount of time; 2) the codes produce “reasonable” results; the code developers have provided validation test results as part of their code QA documentation; and 3) the two codes produce results that are consistent with one another. Results of the evaluation testing showed that the three criteria listed above were met by the CBP partner codes. Therefore, it is concluded that the codes can be used to support performance assessment. This conclusion takes into account the QA documentation produced for the partner codes and for the CBP Toolbox.

97 MATHEMATICS AND COMPUTING↗