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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Code Coverage Status of the ARC Code RCT

The Argonne Reactor Code (ARC) software system supports users in their fast reactor design goals by providing neutronic, thermal-hydraulic, and structural analysis capabilities. REBUS plays a pivotal role in the ARC system as the primary fuel cycle analysis capability for fast reactor problems. Over its 60 year history, ARC software usage with REBUS has been applied to numerous fast and thermal spectrum reactor analysis projects with good to excellent comparison against experiments. The RCT code is a later addition and uses the REBUS restart files to define its input. The RCT code was built to provide pin depletion details on EBR-II models and thus many features of RCT were specifically tailored to the needs of EBR-II models. Additional approximations were invoked which are likely only valid for the EBR-II reactor and the particular fuel management that was done for it. The purpose of the present work is to identify a set of test problems for RCT and assess the code coverage for those test problems. The goal is to document what parts of the existing RCT code are touched by the set of test problems and which are not. Because no detailed verification work has been done on RCT, the existing regression testing suite was chosen for the code coverage assessment. The code coverage analysis of RCT was performed with the Code Coverage Tool of the Intel Fortran compiler which requires modifications to the compilation of RCT. The detailed coverage tables are given for each part of RCT. As will be discussed and shown, some parts of the RCT capability that are known to be used by the EBR-II analysis work are not tested by the regression testing suite. These aspects should be resolved before major source code changes are taken for the RCT software. Because REBUS and DIF3D are not subroutines of RCT, the coverage changes in both of those codes is not altered by RCT. The same is true for all of the modules of DIF3D that are used by RCT such as SYSLIB and SEGLIB.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Livermore tomography tools: Accurate, fast, and flexible software for tomographic science

Livermore Tomography Tools (LTT) is a customizable scientific software package that enables a broad range of research and development efforts into computed tomography (CT). Here, it was developed to process x-ray and neutron CT data accurately and rapidly from raw detector counts to reconstructed volumes with the flexibility to handle many special cases. LTT fulfills long-term CT software goals to provide quantitatively accurate results reported in physical units (e.g., mm -1 or cm -1 ) while exploiting all available computational advantages to maximize speed. Written in C/C++ with support for multiple CPUs and GPUs, LTT runs on many computing platforms (Linux/Unix, Windows, and Mac; laptops to supercomputers). As a result, LTT can:process data acquired from various custom-built and commercially available CT scanners, model and simulate x-ray and neutron interactions to encourage algorithm prototyping, and allow for rapid insertion of the latest algorithms.We describe LTT’s software architecture, user interfaces, and its 88 algorithms (as of this writing) for pre-processing, reconstruction, post-processing, and simulation that support many scanner geometries (parallel-, fan-, cone-beam, and custom). Several applications are presented that illustrate LTT’s accuracy, speed, and flexibility relative to other solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development of MCNP Training Modules for Safeguards Practitioners [Abstract]

The Monte-Carlo N-Particle (MCNP) software developed at LANL is the most widely used neutron transport code in the world. It is an essential tool for a variety of applications including detector development and design, nuclear fuel burnup simulation, criticality safety, and nondestructive assay system optimization. For this reason, it is indispensable within the safeguards and materials control & accountability (MC&A) communities. Multiple MCNP training courses have been created and taught over the last several decades by the MCNP development team at LANL, however there are no existing courses that cover specialized topics considered fundamental to NDA and safeguards models. To fill this gap, the MCNP team and Safeguards Science and Technology group at LANL have co-created a set of training modules customized to meet the specialized needs of the safeguards and MC&A communities. The basic modules cover concepts such as NDA system optimization, He-specific and other capture tallies, and tools for improved theoretical understanding. An advanced module was also created to cover topics including variance reduction for active interrogation simulations, use of the LANL MCNPTools post-processor, PTRAC (particle tracking) and list-mode data simulations, and fuel burnup simulations. The training modules teach to the latest and most state-of-the-art MCNP features and tools released by the development team at LANL and are intended to be taught jointly by the developers and safeguards experts. Ultimately, we hope that creation of these modules will serve to capture and convey the safeguards modeling and MCNP expertise at LANL, and that we will be able to share the modules more broadly with the MC&A and safeguards communities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Software Quality Assurance, Software Requirements and Gap Analysis for the MOOSE-Based Open-Source Multiphysics Code Cardinal

Cardinal continuous development and improvement efforts have led to the software being considered as a high-fidelity design and licensing tool for key areas of nuclear reactor relevant physics, including neutron transport, fluid flow, heat transfer, and mechanical processes. The fast development and expansion of the software from a pure R&D framework towards its application in the nuclear industry and regulation require a focus on maintaining and enhancing Cardinal’s software quality through strict adherence to a Software Quality Assurance (SQA) framework. To facilitate compliance with SQA standards, the Cardinal SQA Program has been initiated during Fiscal Year 2023 (FY23).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Software Quality Assurance for the MOOSE-Based Open-Source Multiphysics Code Cardinal - An Expanded CI Testing Suite

Cardinal is a wrapping of the GPU-oriented spectral element Computational Fluid Dynamics (CFD) code NekRS and the Monte Carlo particle transport code OpenMC within the Multiphysics Object-Oriented Simulation Environment (MOOSE). Cardinal provides high-resolution thermal-hydraulics and/or radiation transport feedback to MOOSE multiphysics simulations. Multiphysics feedback is implemented in a geometry-agnostic manner which eliminates the need for rigid one-to-one mappings. A generic data transfer implementation also allows NekRS and OpenMC to couple to any MOOSE application, enabling a broad set of multiphysics capabilities. Cardinal simulations can also leverage combinations of MPI, OpenMP, and GPU resources. Cardinal continuous development and improvement efforts have led to the software being considered as a high-fidelity design and licensing tool for key areas of nuclear reactor relevant physics, including neutron transport, fluid flow, heat transfer, and mechanical processes. The fast development and expansion of the software from a pure R&D framework towards its application in the nuclear industry and regulation require a focus on developing, enhancing and, maintaining Cardinal’s software quality through strict adherence to a Software Quality Assurance (SQA) framework and SQA program. To facilitate compliance with SQA standards, the Cardinal SQA Program has been initiated during Fiscal Year 2023 (FY23). During the development of the Cardinal SQA Program, multiple gaps have been identified. These gaps are primarily related to model verification and code pedigree as they relate to the use of Cardinal as a safety analysis tool. These gaps have been captured in a report published in 2023. A second report highlighted the progress made during Fiscal Year 2024 (FY24) and described Argonne’s effort to document and integrate software verification within Cardinal’s software development process. This report documents a snapshot of the verification test cases currently available for Cardinal and NekRS in their assimilation into a Continuous Integration (CI) platform. Following the CI practice permits the integrating of source code changes frequently and ensuring that the integrated codebase clears the verification testing for the software. It should be noted that the SQA program itself, including the program plans, procedures, configuration management, and testing strategies, need to be developed in a future step of this task.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Progress Towards NQA-1 for Cardinal in FY25

Cardinal is a wrapping of the GPU-oriented spectral element Computational Fluid Dynamics (CFD) code NekRS and the Monte Carlo particle transport code OpenMC within the Multiphysics Object-Oriented Simulation Environment (MOOSE). Cardinal provides high-resolution thermal-hydraulics and/or radiation transport feedback to MOOSE multiphysics simulations. Multiphysics feedback is implemented in a geometry-agnostic manner which eliminates the need for rigid one-to-one mappings. A generic data transfer implementation also allows NekRS and OpenMC to couple to any MOOSE application, enabling a broad set of multiphysics capabilities. Cardinal simulations can also leverage combinations of MPI, OpenMP, and GPU resources. Cardinal continuous development and improvement efforts have led to the software being considered as a high-fidelity design and licensing tool for key areas of nuclear reactor relevant physics, including neutron transport, fluid flow, heat transfer, and mechanical processes. The fast development and expansion of the software from a pure R&D framework towards its application in the nuclear industry and regulation require a focus on developing, enhancing,and maintaining Cardinal’s software quality through strict adherence to a Software Quality Assurance (SQA) framework and SQA program. To facilitate compliance with SQA standards, the Cardinal SQA Program was initiated during Fiscal Year 2023 (FY23). During the development of the Cardinal SQA Program, multiple gaps have been identified. These gaps are primarily related to model verification and code pedigree as they relate to the use of Cardinal as an analysis tool. These gaps were captured in a report published in 2023. A second report highlighted the progress made during Fiscal Year 2024 (FY24) and described Argonne’s effort to document and integrate software verification within Cardinal’s software development process. This report documents the progress made towards NQA-1 for Cardinal in the Fiscal Year 2025 (FY25). All cases in the expanded Continuous Integration (CI) suite of NekRS are included in this report which test the solvers and modules available in NekRS exhaustively. The NekRS tests are integrated with the Cardinal CI suite and made available in publicly accessible Github documentation. Following the CI practice permits integrating of source code changes frequently and ensuring that the integrated codebase clears the verification testing for the software. Also in this report is a brief overview of the development of the Cardinal Software Quality Assurance Plan (SQAP) that was done in FY25, though it should be noted that the rest of the documentation for the SQA program needs to be developed in a future step of this task.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Characterization of the Fast-Neutron Irradiator and the Fast-Flux Tube Irradiation Fixtures at the Pennsylvania State Breazeale Reactor

Accurate knowledge of the neutron spectrum at a nuclear research reactor is a prerequisite for planning irradiation experiments, as well as for evaluating irradiation exposure results. The neutron-flux spectrum in the fast-neutron irradiator (FNI) and the fast-flux tube (FFT) irradiation fixtures at the Pennsylvania State Breazeale Reactor (PSBR) were characterized using the multi-foil neutron activation method. These irradiation fixtures make use of graded shielding to produce unique neutron fields. Multiple foil sets were irradiated in the fixtures with different exposure times and reactor powers to understand the stability over a wide range of operating conditions. Measured results were evaluated against a MCNP6 simulation to produce a measurement-informed neutron flux-energy spectrum for each fixture using STAYSL_PNNL. Simulated estimates of the FNI fixture, a newer fixture (~25 years old), demonstrated excellent agreement with measured results; the FFT did not. Thermal neutron measurements from the FFT suggest there is additional thermal leakage not captured in the simulation model. In conclusion, possible explanations for the discrepancy include burn-out or degradation (i.e., micro-cracking, gaps, etc.) in the boral and cadmium liners over the lifetime of the fixture (~40 years old).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

pymcnp v1

This is a software package that makes it easier to handle MCNP, a neutron transport simulation toolkit, simulations. It helps with reading and writing output from MCNP and modifying the input files programmatically. Furthermore, it also allows the visualization of input geometry and of the results. Pymcnp provides access to these features using the Python programming language.

Persaud, Arun↗
NASA NTRS2014

Path Toward a Unifid Geometry for Radiation Transport

The Direct Accelerated Geometry for Radiation Analysis and Design (DAGRAD) element of the RadWorks Project under Advanced Exploration Systems (AES) within the Space Technology Mission Directorate (STMD) of NASA will enable new designs and concepts of operation for radiation risk assessment, mitigation and protection. This element is designed to produce a solution that will allow NASA to calculate the transport of space radiation through complex computer-aided design (CAD) models using the state-of-the-art analytic and Monte Carlo radiation transport codes. Due to the inherent hazard of astronaut and spacecraft exposure to ionizing radiation in low-Earth orbit (LEO) or in deep space, risk analyses must be performed for all crew vehicles and habitats. Incorporating these analyses into the design process can minimize the mass needed solely for radiation protection. Transport of the radiation fields as they pass through shielding and body materials can be simulated using Monte Carlo techniques or described by the Boltzmann equation, which is obtained by balancing changes in particle fluxes as they traverse a small volume of material with the gains and losses caused by atomic and nuclear collisions. Deterministic codes that solve the Boltzmann transport equation, such as HZETRN [high charge and energy transport code developed by NASA Langley Research Center (LaRC)], are generally computationally faster than Monte Carlo codes such as FLUKA, GEANT4, MCNP(X) or PHITS; however, they are currently limited to transport in one dimension, which poorly represents the secondary light ion and neutron radiation fields. NASA currently uses HZETRN space radiation transport software, both because it is computationally efficient and because proven methods have been developed for using this software to analyze complex geometries. Although Monte Carlo codes describe the relevant physics in a fully three-dimensional manner, their computational costs have thus far prevented their widespread use for analysis of complex CAD models, leading to the creation and maintenance of toolkit-specific simplistic geometry models. The work presented here builds on the Direct Accelerated Geometry Monte Carlo (DAGMC) toolkit developed for use with the Monte Carlo N-Particle (MCNP) transport code. The workflow for achieving radiation transport on CAD models using MCNP and FLUKA has been demonstrated and the results of analyses on realistic spacecraft/habitats will be presented. Future work is planned that will further automate this process and enable the use of multiple radiation transport codes on identical geometry models imported from CAD. This effort will enhance the modeling tools used by NASA to accurately evaluate the astronaut space radiation risk and accurately determine the protection provided by as-designed exploration mission vehicles and habitats

Lee, Kerry↗
DOE OSTI2024

Neutronics analysis of Full Size Plate–1 Experiment using MC21

Qualification and testing of Low Enriched Uranium fuel is desired so that it can be used in research reactors instead of High Enriched Uranium. The Full Size Plate - 1 (FSP-1) experiment involves irradiating a low enriched metallic fuel in the Advanced Test Reactor to assist in this general qualification. Prior to irradiation, an in-depth neutronics analysis is needed to ensure the safety requirements of the Advanced Test Reactor are met. To accomplish this, the MC21 software was used to analyze the FSP-1 experiment, which will allow a test run to be performed with this new fuel in the Advanced Test Reactor Critical facility. By verifying and validating the results of the MC21 software with comparisons to other codes and the preliminary irradiation in the Advanced Test Reactor Critical facility, the FSP-1 experiment will be ready to irradiate using the Advanced Test Reactor. This work is concerned with the neutronics analysis of the FSP-1 experiment using the MC21 software.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2011

NASA Tech Briefs, January 2011

The topics include: 1) Distributed Aerodynamic Sensing and Processing Toolbox; 2) Collaborative Supervised Learning for Sensor Networks; 3) Hazard Detection Software for Lunar Landing; 4) Onboard Nonlinear Engine Sensor and Component Fault Diagnosis and Isolation Scheme; 5) Network-Capable Application Process and Wireless Intelligent Sensors for ISHM; 6) Interface Supports Multiple Broadcast Transceivers for Flight Applications; 7) FPGA Sequencer for Radar Altimeter Applications; 8) Miniature Sapphire Acoustic Resonator - MSAR; 9) Process-Hardened, Multi-Analyte Sensor for Characterizing Rocket Plume Constituents; 10) SAD5 Stereo Correlation Line-Striping in an FPGA; 11) Hybrid Composite Cryogenic Tank Structure; 12) Nanoscale Deformable Optics; 13) Reliability-Based Design Optimization of a Composite Airframe Component; 14) Zinc Oxide Nanowire Interphase for Enhanced Lightweight Polymer Fiber Composites; 15) Plasma Igniter for Reliable Ignition of Combustion in Rocket Engines; 16) Wire Test Grip Fixture; 17) A Sub-Hertz, Low-Frequency Vibration Isolation Platform; 18) Carbon Nanofibers Synthesized on Selective Substrates for Nonvolatile Memory and 3D Electronics; 19) Nanoparticle/Polymer Nanocomposite Bond Coat or Coating; 20) High-Resolution Wind Measurements for Offshore Wind Energy Development; 21) Spring Tire; 22) Marsviewer 2008; 23) Mission Services Evolution Center Message Bus; 24) Major Constituents Analysis for the Vehicle Cabin Atmosphere Monitor; 25) Astronaut Health Participant Summary Application; 26) Adaption of the AMDIS Method to Flight Status on the VCAM Instrument; 27) Natural Language Interface for Safety Certification of Safety-Critical Software; 28) Cryogenic Caging for Science Instrumentation; 29) Wide-Range Neutron Detector for Space Nuclear Applications; 30) In Situ Guided Wave Structural Health Monitoring System; 31) Multiplexed Energy Coupler for Rotating Equipment; 32) Attitude Estimation in Fractionated Spacecraft Cluster Systems; 33) Full Piezoelectric Multilayer-Stacked Hybrid Actuation/Transduction Systems; 34) Active Flow Effectors for Noise and Separation Control; 35) Method and System for Temporal Filtering in Video Compression Systems; 36) Apparatus for Measuring Total Emissivity of Small, Low-Emissivity Samples; 37) Multiple-Zone Diffractive Optic Element for Laser Ranging Applications; 38) Simplified Architecture for Precise Aiming of a Deep-Space Communication Laser Transceiver; 39) Two-Photon-Absorption Scheme for Optical Beam Tracking; 40) High-Sensitivity, Broad-Range Vacuum Gauge Using Nanotubes for Micromachined Cavities; 41) Wide-Field Optic for Autonomous Acquisition of Laser Link; 42) Extracting Zero-Gravity Surface Figure of a Mirror; 43) Modeling Electromagnetic Scattering From Complex Inhomogeneous Objects; 44) Visual Object Recognition and Tracking of Tools; 45) Method for Implementing Optical Phase Adjustment; 46) Visual SLAM Using Variance Grid Maps; 47) Rapid Calculation of Spacecraft Trajectories Using Efficient Taylor Series Integration; 48) Efficient Kriging Algorithms; 49) Predicting Spacecraft Trajectories by the WeavEncke Method; 50) An Augmentation of G-Guidance Algorithms; 51) Comparison of Aircraft Icing Growth Assessment Software; 52) Silicon-Germanium Voltage-Controlled Oscillator at 105 GHz; 53) Estimation of Coriolis Force and Torque Acting on Ares-1; 54) Null Lens Assembly for X-Ray Mirror Segments; and 55) High-Precision Pulse Generator.

Source record↗
DOE OSTI2022

More Tools for Visualization and Analysis of Small-Angle Neutron Scattering Data: Descriptions and Examples

With the adoption of drtsans as the data reduction software for the GP-SANS, Bio-SANS and EQ-SANS instruments at ORNL, tools for data visualization and analysis that can be integrated into drtsans scripts are needed to further improve the user experience. New tools that do not need to be incorporated directly into data reduction scripts can also positively impact users during their experiments. In this report, a new set of tools is presented that complements the previous set released. The set includes tools for both fitting data and for visualizing data.

42 ENGINEERING↗
DOE OSTI2025

Code Coverage Status of the ARC Code PERSENT

The Argonne Reactor Code (ARC) software system supports users in their fast reactor design goals by providing neutronic, thermal-hydraulic, and structural analysis capabilities. PERSENT fulfills the role of generating reactivity coefficients for a given time point of a REBUS calculation usable in a point kinetics based safety analysis capability. PERSENT also provides a sensitivity coefficient capability on eigenvalue, reactivity worth, and several other key coefficients that are used in the follow-on safety analysis. Given a co-variance matrix, PERSENT can carry out the uncertainty quantification to indicate the amount of error in the reactivity coefficients derived from the errors in the cross section measurements. With continued improvement of computational resources, many of the geometry modeling capabilities in DIF3D that were primarily used in low order schemes are not really needed anymore. Today, the diffusion and transport capabilities of DIF3D-VARIANT are primarily used in the reactor design process with some scattered usage of DIF3D-FD and DIF3D-Nodal. PERSENT is part of the ARC code system and is built around DIF3D-VARIANT and the flux solution it provides. The purpose of the present work is to identify a set of test problems for PERSENT and assess the code coverage of PERSENT for those test problems. PERSENT treats the DIF3D executable as an external executable and thus the code coverage considerations only need to focus on the PERSENT source code and only a fraction of the connected modules in the existing ARC software library. The goal is to document what parts of the existing PERSENT code are touched by the set of test problems and which are not. Because the verification work done on PERSENT was focused on the most common uses of PERSENT for fast reactor analysis, the code coverage assessment of those capabilities is the highest priority. This will ensure that nothing is being missed by the existing verification test problems that users of PERSENT rely upon. The code coverage analysis of PERSENT was performed with the Code Coverage Tool of the Intel Fortran compiler which requires modifications to the compilation of PERSENT. The detailed coverage tables are given for each submodule of PERSENT. Most of the uncovered parts/files could be easily ignored because they are either for error message and debugging output or not needed by PERSENT today. Only a few uncovered parts of PERSENT deserve extending the verification test suite.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Implementation of a laser–neutron pump–probe capability for inelastic neutron scattering

Knowledge about nonequilibrium dynamics in spin systems is of great importance to both fundamental science and technological applications. Inelastic neutron scattering (INS) is an indispensable tool to study spin excitations in complex magnetic materials. However, conventional INS spectrometers currently only perform steady-state measurements and probe averaged properties over many collision events between spin excitations in thermodynamic equilibrium, while the exact picture of re-equilibration of these excitations remains unknown. In this paper, we report on the design and implementation of a time-resolved laser–neutron pump–probe capability at hybrid spectrometer (beamline 14-B) at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory. This capability allows us to excite out-of-equilibrium magnons with a nanosecond pulsed laser source and probe the resulting dynamics using INS. Here, we discussed technical aspects to implement such a capability in a neutron beamline, including choices of suitable neutron instrumentation and material systems, laser excitation scheme, experimental configurations, and relevant firmware and software development to allow for time-synchronized pump–probe measurements. We demonstrated that the laser-induced nonequilibrium structure factor is able to be resolved by INS in a quantum magnet. In conclusion, the method developed in this work will provide SNS with advanced capabilities for performing out-of-equilibrium measurements, opening up an entirely new research direction to study out-of-equilibrium phenomena using neutrons.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Griffin Software Development Plan

Griffin is a MOOSE-based reactor physics application for advanced reactor multiphysics modeling and simulation. The application is developed in a consistent multiphysics environment with strong software quality assurance. Griffin inherited most of the capabilities of MAMMOTH/Rattlesnake and is adopting the capabilities from PROTEUS that are needed in the code. The toolset includes a variety of deterministic radiation transport solvers for fixed source, k-eigenvalue, ad-joint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. The code contains the cross-section preparation capabilities applicable to fast and thermal reactors, including TRISO-fueled reactors. Core management capabilities include core performance, fuel depletion and shuffling, equilibrium core calculation, pebble-bed reactor run-in and equilibrium core, molten-salt reactor delayed neutron precursor drift, and control rod and drum movement with cusping correction. This software development plan presents the current and future capabilities and features in Griffin for the design and analysis of non-light-water reactor systems in steady-state and transient conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

A science-driven approach to optimize the design for a biological small-angle neutron scattering instrument

Biological small-angle neutron scattering (SANS) instruments facilitate critical analysis of the structure and dynamics of complex biological systems. However, with the growth of experimental demands and the advances in optical systems design, a new neutron optical concept is necessary to overcome the limitations of current instruments. This work presents an approach to include experimental objectives ( i.e. the science to be supported by a specific neutron scattering instrument) in the optimization of the neutron optical concept. The approach for a proposed SANS instrument at the Second Target Station of the Spallation Neutron Source at Oak Ridge National Laboratory, USA, is presented here. Further, the instrument is simulated with the McStas software package. The optimization process is driven by an evolutionary algorithm using McStas output data, which are processed to calculate an objective function designed to quantify the expected performance of the simulated neutron optical configuration for the intended purpose. Each McStas simulation covers the complete instrument, from source to detector, including realistic sample scattering functions. This approach effectively navigates a high-dimensional parameter space that is otherwise intractable; it allows the design of next-generation SANS instruments to address specific scientific cases and has the potential to increase instrument performance compared with traditional design approaches.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Software Quality Assurance Plan: Argonne Reactor Code Software

The Argonne Reactor Code (ARC) software package consists of 13 primary and many secondary pieces of software that are connected through interface files. The ARC software suite supports users in their fast reactor design goals by providing neutronic, thermal-hydraulic, and structural analysis capabilities.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Autonomous continuous flow reactor synthesis for scalable atom-precision

With new instrumentation design, robotics, and in-operando hyphenated analytical tool automation, the intelligent discovery of synthesis pathways is becoming feasible. It can potentially bridge the gap for the scale-up of new materials. In this article, we review current progress and describe a new system that uses an autonomous continuous flow chemistry framework to translate high-quality lead molecules and materials to quantities that can meet scalability demands. At the core is a continuous flow synthesis platform that can design its viable synthesis pathway to a particular molecule or material and then autonomously carry it out. This is realized by integrating: (1) A workflow/architecture for multimode chemical/materials characterization in-line. The in-line characterization modes are NMR, ESR, IR, Raman, UV-Vis, GC-MS, and HPLC, along with ex-situ modes for X-Ray and neutron scattering; (2) Integration for feedback/analysis/data storage of the control variables; (3) A core software stack that includes deep learning and reinforcement learning alongside quantum chemistry and molecular dynamics; (4) On-demand compute architectures that parse calculations to compute resources needed which include light-weight edge, mid-level edge (NVIDA DGX-2), and high-performance computing. We demonstrate preliminary results on how this autonomous reactor system can enhance our ability to deliver deuterated materials, copolymers, and site-substituted molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗