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DOE OSTI2020

ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field

We have implemented the Martini force field within Lawrence Livermore National Laboratory’s molecular dynamics program, ddcMD. The program is extended to a heterogeneous programming model so that it can exploit graphics processing unit (GPU) accelerators. In addition to the Martini force field being ported to the GPU, the entire integration step, including thermostat, barostat, and constraint solver, is ported as well, which speeds up the simulations to 278-fold using one GPU vs one central processing unit (CPU) core. A benchmark study is performed with several test cases, comparing ddcMD and GROMACS Martini simulations. The average performance of ddcMD for a protein–lipid simulation system of 136k particles achieves 1.04 µs/day on one NVIDIA V100 GPU and aggregates 6.19 µs/day on one Summit node with six GPUs. The GPU implementation in ddcMD offloads all computations to the GPU and only requires one CPU core per simulation to manage the inputs and outputs, freeing up remaining CPU resources on the compute node for alternative tasks often required in complex simulation campaigns.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Enhanced Hanford Low-Activity Waste Glass Property Data Development: Phase 2

The U.S. Department of Energy’s (DOE) Office of River Protection (ORP) requested Pacific Northwest National Laboratory (PNNL) to provide expert evaluation and experimental work in support of the River Protection Project vitrification technology development (DOE 2012). This work was performed under the PNNL project titled “ORP Glass Support Work.” One task of this project—Enhanced Hanford Waste Glass Models—is the subject of this report. The long-term objective of this work is to expand the Hanford site low-activity waste (LAW) glass database and property composition models to cover the balance of the Hanford site tank waste treatment and immobilization mission. This report presents the glass compositions and glass property data developed in Phase 2 of the enhanced Hanford LAW glass property data development effort. When the data development effort for enhanced Hanford LAW glasses is complete, enhanced LAW glass property models will be developed. Section 1.1 summarizes the status of the LAW glass composition regions and waste loading constraints prior to the data development effort documented in this report. Section 1.2 summarizes the LAW Phase 2 glass composition region and test matrix. Section 1.3 documents the quality assurance program used in performing the work discussed in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Investigating Application of LiDAR for Nuclear Power Plants

Many evaluation, assessment, and modeling tasks at nuclear power plants require spatial in-formation; this often requires physical visits to locations within the facility because the 2D or 3D schematics and current models do not contain enough detail or do not capture as-built and real-world conditions. These visits require extensive manual labor for not only the requesting party, but also support groups, such as security. Light Detection and Ranging (LiDAR) mapping is trying to solve that problem by providing very detailed 3D models for low costs. However, the use of these models can be very limited because either component reference information is missing and too costly to add or there is no way to extract specific spatial data needed for other tools. This report outlines two main efforts. First, to reduce the effort of “Tagging” data in large 3D models, a general Application Programming Interface (API) was developed to import a variety of existing plant database information into a 3D-visualization engine. Filters allow the user to have only zone-specific items listed; then, they can simply click and assign the information to a specific spot or component in the 3D model. The second part of the work is the development of an interface for importing pieces from the3D-LiDAR model into other systems needed for modeling and simulation, outlined around fire modeling. This interface allows for the retrieval of item location and boundaries, enabling the auto generation of models for varying tools.

3D Modelling↗

DOE OSTI2023

Oak Ridge National Laboratory Annual Sustainability Report 2023

ORNL, managed under contract by UT-Battelle LLC, is DOE’s largest science and energy laboratory and, as such, executes the widest range of mission capabilities. Diverse expertise spans a broad range of scientific and engineering disciplines, enabling research and science achievements to accelerate the delivery of solutions to the marketplace. ORNL supports DOE’s national missions of scientific discovery, clean energy, and security. To execute these activities, ORNL has grown significantly over 80 years of continuous operations, consisting of facilities with commissioning dates ranging from the 1940s to the present—an extraordinary set of distinctive scientific facilities and equipment. The complexities of such a variety of facilities require teamwork among divisions, a wide variety of conservation projects, and creative strategies to achieve the desired energy and water savings. Such a diverse and unique set of major facilities, totaling over 5.5 million square feet, with 6,000 employees, requires an innovative plan to accomplish advancements in operational efficiencies. ORNL is tasked with the management of an extraordinary set of distinctive scientific facilities and equipment for DOE. ORNL is mission-driven, and its mission has grown substantially over the decades. ORNL’s core research capabilities provide broad science and technology support for DOE in the areas of energy, environment, and national security. Currently, ORNL is a world leader in materials, neutron, and nuclear science and engineering, and in high-performance computing and data analytics. ORNL’s vast portfolio of research facilities must be maintained and carefully upgraded to protect the nation’s investment in scientific analysis. The goal of sustainable and resilient operations is to enable more effective execution of ORNL’s science and technology mission. Sustainable operational practices and enhanced resilience strive for excellent results while remaining diligent in energy conservation, environmental stewardship, asset management, and community engagement. The Sustainable ORNL Program (Sustainable ORNL) Continuous improvements in operational and business processes must be integrated into the fabric of the ORNL culture to maximize the return from the investment made in modernizing facilities and equipment. The Sustainable ORNL program promotes the legacy of system-wide best practices, management commitment, and employee engagement that will lead ORNL into a future of efficient, resilient, and sustainable operations. ORNL leadership and Sustainable ORNL champions receive regular status reports on the progress of each project and focus area (i.e., roadmap) and periodic summary reports. More information can be found at the program’s website. The Sustainable ORNL roadmap structure endorses 15 vital roadmaps. The figure below summarizes the current project assignments and demonstrates that each project contributes to the wellbeing of the whole. Continuous employee engagement and regular status reports confirm the ideals of the program. The roadmap structure is not static; as the science mission advances and the needs of the organization evolve, the Sustainable ORNL roadmap structure elements are modified to align with developing priorities. In 2022, Sustainable ORNL made roadmap changes to better align ORNL to support new federal requirements that have been issued.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

ORNL Neutron Cross Section Measurements of 90 Zr NCSP ND-1 Task [Slides]

Luiz Leal's idea to integrate the experimental uncertainties, covariances, and sensitivities in this workflow and centralize the process at one location led to the creation of a cohesive tool for data testing. It has been practiced for more than two decades by the NCS and ND groups at ORNL. The development and use of the ORNL codes TSUNAMI and TSURFER within SCALE made it possible. Today, it has been extended to SAMINT which enables the coupling of differential and integral data evaluation in a continuous-energy framework.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

FRMAC Assessment Manual Volume 1 - Assessment Division Operations

In the event of a major radiological incident or accident, the Federal Radiological Monitoring and Assessment Center (FRMAC) will coordinate the federal agencies that have various statutory responsibilities and/or capabilities for responding to such incidents (Ref. FRMAC10). The FRMAC is responsible for coordinating all environmental radiological monitoring, sampling, and assessment activities for the response. For less severe radiological incidents, elements of the Department of Energy (DOE) Consequence Management (CM) program, such as the CM Response Team (CMRT) or CM Home Team (CMHT) may be activated to provide similar support activities to regional or local response assets. This manual describes the roles and responsibilities of the Assessment Division of the FRMAC during a response to a radiological incident. Every effort will be made in this manual in accordance with the Implementation of the National Incident Management System (NIMS)/Incident Command System (ICS) in the Federal Radiological Monitoring and Assessment Center (FRMAC) – Emergency Phase (Ref. RSL07) to use terminology consistent with the National Incident Management System (NIMS) for Incident Command System (ICS) organizations, planning processes, and leadership positions (Ref. FEMA17). This manual also applies to smaller scale CM responses that may involve the CMRT or CMHT elements without the formation of a FRMAC. It details the concept of operations for the Assessment Division, including common tasks performed by the Division. This manual also describes the organizational structure of the Assessment Division and roles of the personnel within the Division.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2015

Light Water Reactor Sustainability Program: Digital Architecture Requirements

The Digital Architecture effort is a part of the Department of Energy (DOE) sponsored Light-Water Reactor Sustainability (LWRS) Program conducted at Idaho National Laboratory (INL). The LWRS program is performed in close collaboration with industry research and development (R&D) programs that provides the technical foundations for licensing and managing the long-term, safe, and economical operation of current nuclear power plants (NPPs). One of the primary missions of the LWRS program is to help the U.S. nuclear industry adopt new technologies and engineering solutions that facilitate the continued safe operation of the plants and extension of the current operating licenses. Therefore, a major objective of the LWRS program is the development of a seamless digital environment for plant operations and support by integrating information from plant systems with plant processes for nuclear workers through an array of interconnected technologies. In order to get the most benefits of the advanced technology suggested by the different research activities in the LWRS program, the nuclear utilities need a digital architecture in place to support the technology. A digital architecture can be defined as a collection of information technology (IT) capabilities needed to support and integrate a wide-spectrum of real-time digital capabilities for nuclear power plant performance improvements. It is not hard to imagine that many processes within the plant can be largely improved from both a system and human performance perspective by utilizing a plant wide (or near plant wide) wireless network. For example, a plant wide wireless network allows for real time plant status information to easily be accessed in the control room, field workers’ computer-based procedures can be updated based on the real time plant status, and status on ongoing procedures can be incorporated into smart schedules in the outage command center to allow for more accurate planning of critical tasks. The goal of the digital architecture project is to provide a long-term strategy to integrate plant systems, plant processes, and plant workers. This include technologies to improve nuclear worker efficiency and human performance; to offset a range of plant surveillance and testing activities with new on-line monitoring technologies; improve command, control, and collaboration in settings such as outage control centers and work execution centers; and finally to improve operator performance with new operator aid technologies for the control room. The requirements identified through the activities in the Digital Architecture project will be used to estimate the amount of traffic on the network and hence estimating the minimal bandwidth needed.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

Alaska Hydrogen Opportunities Report

This inaugural report on Alaska's hydrogen energy opportunities introduces key themes for developing a hydrogen economy in Alaska, establishes a baseline understanding of Alaska's infrastructure and resources relevant to hydrogen, and contextualizes this baseline in terms of national and global initiatives focused on hydrogen. This report could be further developed into a hydrogen roadmap or a statewide hydrogen strategy in the future. The driving group behind this report, the Alaska Hydrogen Working Group, was formed in 2022 to address the increasing interest in hydrogen energy opportunities in Alaska. As of December 2023, there were nearly 200 members representing industry, government, academia, communities, tribal entities, and interested citizens from both inside and outside Alaska. Since its inception, the group has met monthly to discuss issues of interest and to share insights and questions. One task is to synthesize Alaska's hydrogen energy opportunities and potential into a report. This task not only reflects grassroots interest but also responds to objectives outlined in Alaska Statewide: Comprehensive Economic Development Strategy 2022-2027 (Alaska Department of Commerce, Community, and Economic Development, 2022), one of which is to develop and implement a hydrogen roadmap for Alaska. The goals of this report are to enhance knowledge and information sharing, spur innovation and investment that could help transform Alaska's energy systems, and identify economic and workforce development opportunities across the state. Following the elements of the hydrogen economy outlined in the U.S. National Clean Hydrogen Strategy and Roadmap, published in June 2023, this report explores the production, storage/delivery, and end-use options in evolving markets for Alaska, both within and outside the state. It also outlines key opportunities to identify and develop infrastructure investments, policy and regulatory frameworks, future research and demonstration priorities, economic and investment considerations, and workforce programs. These goals and opportunities are intended to support a statewide hydrogen energy economy that is equitable, diverse, environmentally just, and supportive of Indigenous rights and value systems.

08 HYDROGEN↗

DOE OSTI2022

ORNL Neutron Cross Section Measurements of 90 Zr NCSP ND-1 Task [Slides]

Luiz Leal's idea to integrate the experimental uncertainties, covariances, and sensitivities in the ND workflow and to centralize the process at one location created a cohesive tool for data testing. It has been practiced for more than two decades by the NCS and ND groups at ORNL. The development and use of the ORNL codes TSUNAMI and TSURFER within SCALE made it possible. Today, it has been extended to SAMINT, which enables the coupling of differential and integral data evaluation in a continuous-energy framework.

43 PARTICLE ACCELERATORS↗

DOE OSTI2019

First-principles Studies of Tritium Reactivity and Diffusivity on Defective and Carbon Doped Surfaces of $\gamma$-LiAlO 2 Pellets (Tritium Science Program Report FY 2019 )

In tritium-producing burnable absorber rods (TPBARs), tritium ($^{3}_{1}$H,T) is produced in 6 Li isotope enriched γ-LiAlO 2 ceramic pellet. However, a better understanding of $^{3}_{1}$H transport through the pellets, getters and the barrier/cladding system is hampered by a lack of fundamental data about the $^{3}_{1}$H solubility and diffusivity. In the process of $^{3}_{1}$H diffusion from bulk γ-LiAlO 2 to its surface, it is possible that $^{3}_{1}$H atoms bind with surface atoms or become trapped at vacancies sites. By increasing the number of $^{3}_{1}$H diffused from bulk to surface, upon recombination and desorption from surface sites, they will escape from the γ-LiAlO 2 surface to form different $^{3}_{1}$H species (possibly being as T, T 2 , T 2 O, OT, or CT x (x=1-4, with C impurity present at a 100-600 ppm level in pellets) that need to be identified and can become captured by the getter. Therefore, exploring the $^{3}_{1}$H diffusion from bulk to surface, corroborated with surface adsorption, diffusion and recombination and followed by desorption from surface as various types of $^{3}_{1}$H species becomes a very important task as an integral part of the study of $^{3}_{1}$H solubility and diffusivity in the pellets.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2019

Manufacturing and Reliability Science for CIGS Photovoltaics

The purpose of this program was to overcome the largest challenges to investor confidence and long product lifetime in CuIn x Ga 1-x Se 2 (CIGS)-based photovoltaic products: metastability, shading-induced hot spots, and potential-induced degradation. Key findings were made in each of these areas by studying CIGS reliability at the cell level, which very few groups are currently doing. Metastability was thought to be a function of the CIGS absorber. We have challenged the state-of-the-art by showing that the metastability seen in commercial products is likely to be caused by the buffer layer. SCAPS device modeling confirmed that the buffer layer has a significant influence on metastability in CIGS devices, and also led to a processing change - the introduction of CdS islands to Zn(O,S) buffer layers - that dramatically reduced metastability in CIGS solar cells. In the reverse-bias shading task, modeling showed us that 19% solar cells are possible with thin CIGS layers of 0.5 µm. We were able to fabricate 15.2% solar cells in this project, which is the highest reported efficiency of devices in the ultra-thin class. We also discovered that the best way to dissipate less power in reverse bias was to eliminate the intrinsic ZnO layer that is often used in CIGS devices. Lower power dissipation led to devices that allowed two times the maximum power point current density in reverse without damage. Potential-induced degradation (PID) is caused by the drift of Na+ ions from the back glass to the CIGS/Mo interface, followed by diffusion into the solar cells and to the CdS region. We found that PID can be slowed by using low-conductivity borosilicate glass that contains higher K and lower Na than soda-lime glass. Based on significant progress in each of the three reliability challenges, the CIGS cell-level reliability project was very successful. We have also proved that module-level degradation mechanisms can be tested and solved at the cell level.

14 SOLAR ENERGY↗

DOE OSTI2017

Composition-directed Fe X Mo 2-X P bimetallic catalysts for hydrodeoxygenation reactions

The development of task-specific bimetallic phosphide catalysts can be accomplished by exploiting the electronic and bi-functional effects of multiple metal combinations, thus providing materials with tunable catalytic properties. Here, we present the modulation of metal compositions (i.e., Fe and Mo) in the synthesis of FeXMo 2-X P (0.88 ≤ X ≤ 1.55), leading to a series of iso-structural, orthorhombic Fe X Mo2-XP catalysts via reduction at 750 °C. Hydrodeoxygenation of phenol was selected as a probe reaction to showcase the effect of metal composition on the catalytic performance. In particular, catalysts with Fe compositions between 0.99 and 1.14 (i.e., Fe0. 99 Mo 1.01 P and Fe 1.14 Mo 0.86 P) exhibited high selectivities to C–O bond cleavage of phenol with H2 to form benzene. The catalysts with the highest selectivities to C–O scission also exhibited the highest acidity as determined from NH 3 temperature programmed desorption experiments. Density functional theory (DFT) calculations indicate the high Lewis acidity for the ~1:1 Fe:Mo compositions resulted from a greater charge separation between metallic species and P species. These compositions led to greater selectivities to benzene due to desired coordination environment of the phenol on catalytic surface, as evidenced by both DFT calculations and a time on stream study using a benzonitrile poison. Enhanced TOFs were also observed with catalysts exhibiting greater Lewis acid character, which reduce the activation energy required to cleave the C–O bond of phenol, as evidenced by DFT calculations. This structure–property study highlights the effects of metal composition in bimetallic phosphides to enhance the activity and selectivity for C–O bond cleavage reactions.

Rensel, Dallas J.↗

DOE OSTI2020

Radiation Simulation using Wi-Fi Signal Strength and Frequency

For routine radiological operations, lost radioactive sources, decommissioning and cleanup of nuclear facilities, and radiological terrorist events such as Radioactive Dispersive Devices (RDDs) or Radiological Exposure Devices (REDs), individuals are tasked with accurately locating both point and distributed sources of radiation. Radiation workers must often practice these tasks, whether part of initial training or periodically as part of formal or informal exercises or drills. In such circumstances, it is desirable to have an accurate recreation of a radioactive source, including a method of detecting it, which does not include dangerous amounts of radiation. The goal of this research was to develop a radiation simulation technology that uses IEEE 802.11x W-LAN protocol, i.e. Wi-Fi sources and detectors for these, as an inexpensive, precise and accurate method of replicating sources of gamma radiation. For this work, existing 802.11x sources were used. Software was developed for use with an Android smartphone to detect the presence of these sources. The measurements followed the expected behavior as a function of distance from the sources, mimicking that of gamma radiation, thus demonstrating the fundamental principle of operation. The ultimate system will be used in an outreach program to interest students in the radiation protection field.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2016

IEA Bioenergy Countries' Report: Bioenergy policies and status of implementation

This report was prepared from IEA statistical data, information from IRENA, and IEA Bioenergy Tasks’ country reports, combined with data provided by the IEA Bioenergy Executive Committee. All individual country reports were reviewed by the national delegates to the IEA Bioenergy Executive Committee, who have approved the content. In the first section of each country report, national renewable energy targets are presented (first table in each country report), and the main pieces of national legislation are discussed. In the second section of each country report the total primary energy supply (TPES) by resources and the contribution of bioenergy are presented. All data is taken from IEA statistics for the year 2014. Where 2014 data was not available, 2013 data was used. It is worth noting that data reported in national statistics can differ from the IEA data presented, as the reporting categories and definitions are different. In the third section of each country report, the research focus related to bioenergy is discussed. Relevant funding programs, major research institutes and projects are described. In the fourth section, recent major bioenergy developments are described. Finally, in the fifth section, links to sources of information are provided.

09 BIOMASS FUELS↗

DOE OSTI2018

Lessons Learned from a Laser Injury Event - Limitations of Skill-Of-The-Craft

A technician at INL received 2nd degree burns to the middle and ring fingers of his left hand while performing a preventive maintenance (PM) procedure on a Class 4 industrial laser on August 30, 2011. The task required placement of a “target” in the beam path to verify mirror alignment. The technician, believing the laser was in a safe mode, reached into the beam pathway to place the target, saw a flash and immediately withdrew his hand. Three INL technicians were assigned to perform a 2000 hour run time PM on a laser. A pre-job briefing was held August 29, 2011 by the acting foreman and the technicians started the PM. They had completed 25 steps in Section I of the work order by the end of the day. The laser systems were placed under LO/TO and the internal optics were cleaned and/or replaced. The LO/TO was released and the next morning, August 30, 2011, the technicians prepared to take a diagnostic shot inside the internal optics. The laser was powered up at the HMI, and the person in charge (PIC) selected the “Mirror Alignment” program from the human machine interface (HMI) screen, enabled the pendent and pressed the “Cycle Start” button. The technicians believed the laser was in “simmer” mode at this point and that no beam was being generated out of the resonator. A beam was being generated in the “Mirror Alignment” program when the “Cycle Start” button was pressed. They decided to check the #4 aperture target and see if they were aligned at that location. One of the technicians reach to place the target at the end of the Z box and a “Flash” occurred. The technician immediately retracted his hand with the target. The PIC turned off the high voltage (HV) at the pendent. The foreman and supervisor were informed of the incident and the injured technician was escorted to an onsite medical facility. The nurse evaluated the injury and sent the technician to a physician for further evaluation. A physician examined the technician’s hand. The technician’s left middle and ring fingers received 2nd degree burns to both finger tips. A prescription burn ointment and bandage was applied. The employee was returned to work with no restrictions.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2015

Decommissioning concepts for the norwegian nuclear research facilities Halden and Kjeller - 15022

The Norwegian nuclear research facilities Halden and Kjeller are near the end of their current operational licenses. Thus, the Norwegian Ministry of Trade, Industry and Fisheries have decided that a concept evaluation study shall be made on the decommissioning alternatives for these facilities. This task was given to Ndcon (Westinghouse and Studsvik) with their broad experience in decommissioning planning and decades of nuclear expertise, together with DNV GL, that is certified in Norway for concept evaluation studies. The decommissioning alternatives that have been evaluated are strategy, end-state and waste management options. The decommissioning strategies are the IAEA defined immediate dismantling, deferred dismantling and entombment. The different end-states that have been evaluated are unrestricted use (green field), light industry (brown field) and other nuclear activity, in which the site will continue to have a nuclear license even after the decommissioning. The waste management options are direct disposal of materials, recycling of materials off-site and recycling on-site. The result of the cost estimation is that it is possible to identify viable alternatives for a chosen decommissioning strategy, end state and waste management options. The expected duration of the decommissioning program is 10 years for both sites, the dismantling and demolition period is expected to be able to perform within 4 years. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Optimizing Alabama’s CO 2 Storage in Shelby County (Project OASIS) - Deliverable Task 7: Risk Assessment

The “Optimizing Alabama’s CO 2 Storage in Shelby County: Project OASIS” CarbonSAFE Phase II Project seeks to build on regional data sets that demonstrate that the subsurface within Shelby County, Alabama has the potential to store commercial volumes of CO 2 safely, permanently, and economically. The primary target CO 2 Storage Complex is the deep Ketona Dolomite located within a 140 square mile area of the Valley and Ridge Region of Alabama. This deep saline reservoir is beneath a confining system encompassing at least 6,500 ft of shales and other low permeability sediments. Project OASIS drilled a deep stratigraphic test well to confirm the geological properties of the confining system and storage reservoir(s) within the Storage Complex. The geological data was incorporated into numerical models to establish the areal extent of the CO 2 plume and help design the storage site and its monitoring system. The project is managed by the Southern States Energy Board (SSEB), an interstate compact organization consisting of governors and state legislative leaders from sixteen southern states, Puerto Rico, and the U.S. Virgin Islands, as well as an appointee by the President of the United States. The organizational compact provides it with access to state government organizations and legislatures. The Board also maintains an Associate Members program comprised of energy resource companies, utilities, trade groups, academic R&D science and technology experts and energy consultants. Further, the SSEB staff is experienced in managing and coordinating complex energy and environmental programs, from research programs to full-scale design and demonstrations of new and innovative technologies. Project OASIS is a public-private partnership of six entities with multiple principal investigators (PIs). SSEB’s Lead PI and Co-PI are responsible for all aspects of project performance in accordance with the DOE-NETL Cooperative Agreement. SSEB has issued subgrants to Advanced Resources International, Inc., Alabama A&M University, Auburn University, Crescent Resource Innovation, and Oklahoma State University. Advanced Resources International, Inc., issued subgrants to Baker Hughes and Loudon Technical Services for field services

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2023

Enhancing Monte Carlo Workflows for Nuclear Reactor Analysis with Metamodel-Driven Modeling

Monte Carlo codes are essential components of many reactor physics simulation workflows as high-fidelity continuous-energy neutron transport solvers. Among Monte Carlo radiation transport codes, MCNP is particularly notable due to its diverse simulation capabilities, large user base, and long validation history. Despite being a powerful simulation tool, MCNP provides limited capabilities to allow automated execution, model transformation, or support for user-defined logic and abstractions that limit its compatibility with modern workflows. Here, to better integrate MCNP into a modern scientific workflow, we have developed an intuitive yet full-featured MCNP Application Program Interface (API) in Python, named MCNPy, which provides a specialized set of classes for MCNP input development. Moreover, to guarantee that our reading, writing, and modeling capabilities remain self-consistent (and to render the huge scope of the MCNP API manageable), we have adopted a strategy of model-driven software development in which a generalized model of the MCNP input format has been created. From this generalized model, or “metamodel,” problem-specific implementations such as an engine for input validation or a codebase for programmatic operations may be automatically generated. Since MCNPy primarily acts as a Python front-end to the underlying Java API that directly interfaces with the metamodel, it is intrinsically linked to the metamodel and thus remains maintainable. With MCNPy, users can programmatically read, write, and modify any syntactically valid MCNP input file regardless of its origin. These capabilities allow users to automate complicated tasks like design optimization and model translation for nuclear systems. As examples, this work demonstrates the use of MCNPy to find the critical radius of a plutonium sphere and to translate a 9000+ line MCNP input file into a corresponding OpenMC model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗