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DOE OSTI2022

Uncertainty Aware Deep Learning for Particle Accelerators

Standard deep learning models for classification and regression applications are ideal for capturing complex system dynamics. However, their predictions can be arbitrarily inaccurate when the input samples are not similar to the training data. Implementation of distance aware uncertainty estimation can be used to detect these scenarios and provide a level of confidence associated with their predictions. In this paper, we present results from using Deep Gaussian Process Approximation (DGPA) methods for errant beam prediction at Spallation Neutron Source (SNS) accelerator (classification) and we provide an uncertainty aware surrogate model for the Fermi National Accelerator Lab (FNAL) Booster Accelerator Complex (regression).

Rajput, Kishansingh↗

DOE OSTI2024

Second Target Station Project: STS/PSD/ESTD Workshop on Batteries and Energy Storage

Oak Ridge National Laboratory's (ORNL) upcoming Second Target Station (STS) at the Spallation Neutron Source (SNS) provides a substantial leap forward in neutron scattering capabilities, offering high-brightness cold neutron sources that have the potential to revolutionize the study of energy materials. This report highlights the outcomes of a cross-directorate workshop on Batteries and Energy Storage held in September 2023, which brought together stakeholders from the STS Project, the Physical Sciences Directorate (PSD), the Energy Science and Technology Directorate (ESTD), and the Neutron Sciences Directorate (NScD).

25 ENERGY STORAGE↗

DOE OSTI2024

Analysis of Second Target Station Target Segment Removal Dose Rates

This report documents the analysis of the dose rate fields in two configurations of the target system of the Second Target Station (STS) at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) in support of the remote handling target segment removal operation. The two configurations detailed in this report are both assuming 8 hours since beam was incident on the target. The first configuration assumes all shielding is in place just as it was during operation and allows for confirmation of hands-on maintenance capability of the target drive components. The second configuration assumes that a hatch in the target drive room ceiling has been opened to the high bay, the target segment removable core vessel shield block has been removed, and there is a direct line-of-sight to the target segment some 5 m below the target drive room elevation. Dose rate fields in both configurations are documented in this report along with details of the methods of computation. The dose rate fields included in this report are intended to support the engineering of remote handling special equipment and the planning of remote handing operations. The models and analysis detailed in this report are in support of the preliminary design of the STS and future analysis is needed to support the final design of the STS.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2021

Sierra/SolidMechanics for Target Pulse Analysis

Sierra is a Multiphysics engineering simulation software suite developed and maintained by Sandia National Laboratories. Created for nuclear weapon needs, it is available to national laboratories with a foreign national restriction. The STS Target Systems analysis team is interested in using Sierra to perform explicit dynamics simulations of the tantalum clad tungsten target blocks as a response to sudden temperature changes induced by proton beam pulses. The capability already exists with Abaqus|Explicit, however, there are time and cost limitations due to licensing. The following document serves as a “quick-start” guide to the successful setup, simulation, and post-processing of a target model in Sierra on the OZ3 computing cluster at the Spallation Neutron Source.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Design of CO 2 Selective Type 3 Porous Liquids Through Porous Host Morphology

Direct air capture (DAC) of CO 2 is a negative emission technology under development to limit the impacts of climate change. The dilute concentration of CO 2 in the atmosphere (~400 ppm) requires new materials for carbon capture with increased CO 2 selectivity that is not met with current carbon capture materials. Porous liquids (PLs) are an emerging candidate for carbon capture and consists of a combination of solvents and porous hosts that creates a liquid with permanent porosity. The fundamental mechanisms of carbon capture in a PL are relatively unknown. To uncover these mechanisms, PLs were synthesized consisting of three different zeolitic-imidazolate framework (ZIF-8, ZIF-67, or ZIF-69) porous host in a water/glycol/2-methylimidazole solvent. The most stable composition was based on ZIF-8 and exhibited carbon capture following exposure to CO 2 . Density functional theory identified a three-step carbon capture mechanism based on (i) reaction of OH- with ethylene glycol in the solution followed by (ii) formation of 2-hydroxyethyl carbonate, which (iii) further react with OH- to form a carbonate species. This mechanism was validated with experimental nuclear magnetic resonance spectroscopy (NMR) to identify the dissolved carbonate phases and the decrease in the pH during CO 2 exposure. Deuterated samples of the ZIF-8 PLs were synthesized and analyzed via neutron diffraction at the Spallation Neutron Sources at Oak Ridge National Laboratory. Results identified differences in diffraction for PLs pre- and post-CO 2 exposure that will be combined with ab initio molecular dynamics data of the same PL composition to identify how the presence of a solvent-porous host interfaces results in carbon capture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Workshop on Radiographic Imaging and Applications Research and Development Recommendations for Field Radiography

The Workshop on Radiographic Imaging and Applications (WORIA) brought together subject matter experts from industry, academia, US and UK government agencies, and the national laboratories to provide a forum to liaise and share information between technology developers in government and industry, end users, and mission stakeholder to produce an “expert consensus view” regarding future research directions toward a comprehensive radiography/penetrating imaging portfolio in the Defense Nuclear Nonproliferation Research and Development Near Field Detection Portfolio. The inaugural WORIA was held at the Spallation Neutron Source at Oak Ridge National Laboratory on February 7–9, 2023. The inaugural WORIA meeting focused on field radiography applications, or situations in which a portable imaging system must be brought to an item of interest (rather than the item brought to an imaging facility). This report documents consensus views derived from the meeting and provides research and development recommendations for federal program managers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Oak Ridge National Laboratory's Strategic Research and Development Insights for Digital Twins

Oak Ridge National Laboratory (ORNL) is pleased to provide our response to the NITRD RFI on Digital Twins Research and Development. Digital twins are virtual representations of physical systems, leveraging real-time data to simulate and predict behaviors. ORNL is advancing digital twin technology across various disciplines, including neutron scattering, networking, science ecosystems, supercomputing, secure facilities, mobility technologies, materials design and discovery, power systems, fusion reactors, biological sciences, and earth observation. These efforts aim to enhance scientific research, operational efficiency, and decision-making processes. ORNL facilities, such as the High Flux Isotope Reactor (HFIR), Grid-C, Spallation Neutron Source (SNS), and Oak Ridge Leadership Computing Facility (OLCF), provide the infrastructure to develop and demonstrate these digital twin technologies. In this document, we lay out key challenges, research gaps, and future opportunities based on our experience with digital twins that aim to serve as useful contributions towards a National Digital Twins R&D Strategic Plan. In the remaining document, we address nine of the thirteen topic areas specified in the RFI.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Optimization of the moderators in the STS preliminary design

This report details the results for an optimization of the dimensions of the moderators in the preliminary design of the Spallation Neutron Source Second Target Station (STS). This study uses the optimization algorithms of Dakota and an unstructured mesh model for the moderators in MCNP. More details on the unstructured mesh model and the automated mesh generation can be found in [3]. Parallel to this effort, the same moderator geometries have been optimized using a constructive solid geometry (CSG) MCNP model. More details on this model and its results can be found in [4]. Three optimal designs are selected for each moderator: one that is optimized for maximum peak brightness, one for maximum time-integrated brightness, and one for a combination of peak and time-integrated brightness. The backbone of the optimization work flow is provided by Dakota. For each set of design parameters requested by Dakota, a new solid geometry is automatically built in Creo and SpaceClaim, and subsequently exported to Attila4MC to generate an unstructured mesh geometry for MCNP. After the MCNP calculation is finished, the objective function (e.g., brightness metric) is returned to Dakota. After the new design has been evaluated, a result-file is written, and Dakota proposes the next set of design parameters to be evaluated. The loop continues until a specified convergence criterion has been met. The design parameters of the cylindrical (upper) moderator include the hydrogen radius, the premoderator thickness (top, bottom, radial), the beryllium radius and the horizontal position of the moderator. The crucial design choice is the hydrogen radius. A radius of 62 mm is shown to provide the maximum time-integrated brightness. The maximum peak brightness occurs with a radius of 40 mm. A combined (middle) design, which balances peak and time-integrated brightnesses, is obtained with a hydrogen radius of 50 mm. The premoderator thicknesses and the beryllium radius are slightly larger in the design optimized for time-integrated brightness than in the design optimized for peak brightness. The sensitivity to these two parameters is relatively small close to the optimal configurations. The hydrogen vessel and vacuum vessel wall thicknesses are dependent on the radius of the liquid hydrogen due to structural integrity requirements. The increased wall thicknesses for larger vessels significantly penalize the time-integrated brightness, with the maximum obtainable value reduced by more than 10% relative to earlier studies which used fixed vessel wall thicknesses. The impact of the variable wall thicknesses is much less for the peak brightness and combined brightness designs. The design parameters of the tube (lower) moderator selected for the optimization are the tube length, the annular premoderator thickness, the beryllium radius and the horizontal position of the moderator. The tube length is the crucial parameter and is chosen large (210 mm) and small (125 mm) in the designs optimized for time-integrated and peak brightness respectively. A combined optimal design has a tube length of 170 mm. The premoderator thickness and the beryllium radius are chosen larger in the design optimized for time-integrated brightness.

42 ENGINEERING↗

DOE OSTI2024

Measured vs. Calculated Dose Rates During Ring Injection Dump Replacement

One of the most irradiated Spallation Neutron Source (SNS) accelerator components is the ring injection dump (RID), which is located downstream of the accumulator ring injection section. The unstripped and only partially stripped H - beam, about 5% of the full SNS beam current, is discarded in the injection into the accumulator ring and is redirected to the RID. According to the accelerator operation plan, the beam stop and the window assemblies of the existing RID are removed and replaced when they have reached their end-of-life owing to radiation exposure. This procedure, which includes multiple steps, took place during a facility maintenance period in March 2023. To support work planning and meet as low as reasonably achievable (ALARA) requirements during removal and exchange of the components, dose rates were calculated for each stage of the exchange operation. During each stage, dose rates were measured before and after work. This comparison shows that measured dose rates are within a factor of 2 of the predicted (calculated) dose rates.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Development of Design for the STS Extraction Magnet System

The Oak Ridge National Laboratory Second Target Station Project will enhance the Spallation Neutron Source by adding a new neutron source. The upgrade includes a 30% increase in beam energy and a 50% boost in beam current, doubling the accelerator's power capability to 2.8 MW. The Ring-to-Second-Target Beam Transport (RTST) system is vital in directing high-energy proton beams to the target. A key element of the RTST system is the extraction magnets, which are tasked with precise beam extraction and transport. Within the framework of this work, Fermilab is responsible for carrying out the development of 3 types of magnets: Pulsed Dipole, Large Aperture Quadrupole and Narrow Quadrupole.

Chemenok, Vitalii [Unlisted, US]↗

DOE OSTI2025

Detector pixel calibration of time-of-flight neutron diffractometers accelerated by machine learning

Modern time-of-flight neutron diffractometers at spallation neutron source are equipped with two dimensional detectors with fine pixelations. The flight path of neutrons from the moderator to the sample and to the detector needs to be precisely calibrated at detector pixel level using standard powders so the diffraction data from all the detector pixels can be correctly time-focused to produce high resolution diffraction peaks. The number of pixels can reach to millions which makes a single-pixel calibration process time-consuming, or even impossible, with conventional fitting routine. Here we presented a machine learning aided calibration process via a “training and predict” process by training machine learning models with the relations between the individual pixel time-of-flight diffraction pattern and fitted diffraction constant. The training models take a portion of the available pixels to predict the diffraction constants precisely and rapidly for massive pixel diffraction patterns.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Integrating Machine-learning-assisted Computer Vision with RICH System

Developments in artificial intelligence have vastly expanded the capabilities of robots. Currently, the Spallation Neutron Source (SNS) beamlines at Oak Ridge National Lab (ORNL) have robotic sample loaders to increase the efficiency of running experiments. However, they require retraining if anything about the situation changes, e.g., where the samples are, and cannot notice if errors occur. So, the viability of using computer vision and machine learning to enhance these sample loaders’ functionality was investigated. In this project, the RICH system with a Dobot CR3 6-axis robot present at the VULCAN beamline assisted by an Intel Realsense D435i camera, a unique camera that enables convenient translation of 2D pixel coordinates to 3D world points, was programmed to load ceramic crucibles into a thermogravimetric analyzer (TGA) furnace. An algorithm was constructed in Python with three major phases planned: (1) obtaining a sample, (2) moving it to the target location, and then (3) bringing the sample back to its original location once the experiment finished. In the first phase, the algorithm would dynamically detect sample locations using ArUco markers to recognize the samples’ general location and a custom-trained yolov5 object detection model to locate the crucibles’ centers. Afterward, the robot would be directed to pick up samples based on the crucibles’ calculated positions. In the second phase, the robot would move the sample to a secondary point, reorient its grip, and place the sample at the target location. In the final phase, the robot would determine whether the sample was intact and would bring it back to its original place if it was or raise an alarm. Using this algorithm, the robot was able to pick up different types of crucibles at varying positions. These results indicate that integrating machine-learning-assisted computer vision with robotic sample loaders can result in effective autonomous detection of samples.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Search for a Non-Zero Value of the Electric Dipole Moment of the Neutron (Final Technical Report)

The research grant addressed in this final report began its most recent 3-year segment June 1, 2022 and terminated May 31, 2025. The work funded by the grant supported our group at the Massachusetts Institute of Technology (MIT) in its collaboration on the nEDM@SNS (SNS refers to the Spallation Neutron Source) project at the Oak Ridge National Laboratory (ORNL). This project had as its goal the measurement of a non-zero value of the electric dipole moment of the neutron (nEDM). If indeed the neutron has a non-zero electric dipole moment, it will tell us very important information about the Standard Model of Nuclear and Particle Physics. The Standard Model is remarkably successful in describing much of the world we live in, but we know it is not complete. A non-zero nEDM would indicate the existence of strong CP violation, which would be a major addition to the Standard Model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Processing and Archiving Camera Data Effectively for Operando Neutron Measurement of Metal Additive Manufacturing

As the name suggests, The Operando Neutron Measurement of Metal Additive Manufacturing project conducted by ORNL’s Manufacturing Demonstration Facility (MDF) is experimenting with advanced additive metal manufacturing techniques while analyzing the process using the Spallation Neutron Source’s (SNS) beamline. As part of this experiment, the MDF is seeking to employ 2 XIMEA visible light cameras and a single infrared camera to analyze and correct manufacturing in real-time. The MDF requires a solution for capturing the high-resolution data feed from the cameras with compression while preserving enough detail for their software to detect and correct errors in real time. Our solution was to develop a Robot Operating System (ROS) driver to feed the camera data into ROS. From ROS, the feed is compressed and temporarily stored locally to a stripped 4 NVMe SSD RAID array. Post-experiment, the data is transitioned to long-term storage for archival purposes.

36 MATERIALS SCIENCE↗

DOE OSTI2025

GEANT3 simulations for a beryllium Moderator for the Neutron Target Demonstrator (NTD)

Measurements of neutron-induced reactions, particularly on short-lived nuclei, are crucial for nuclear astrophysics and applications. The Neutron Target Demonstrator (NTD) aims to address this by using a strong mod erated spallation neutron source coupled with an ion storage ring. This work investigates the potential of improving the neutron moderator, a key component of the NTD. Using GEANT3 simulations, we compare the performance of the existing 80 cm carbon moderator with a new moder ator design, which utilizes beryllium pieces available at LANL to form a core surrounded by carbon. Simulations were performed 800 MeV pro tons incident on a tungsten target. The results demonstrate that the beryllium-core moderator increases the density of moderated neutrons within the central beam pipe by roughly a factor 4 compared to the pure carbon moderator. This enhancement makes the beryllium-core design a very promising option for future experiments focused on neutron-induced measurements in inverse kinematics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Coupled Target-Beam-Moderator Optimization for the Second Target Station

This report describes the results for a coupled target-beam-moderator optimization analysis for the Second Target Station (STS) at ORNL's Spallation Neutron Source. This study is a continuation of the optimization analysis for the moderators in the preliminary design of STS performed in 2022. In the 2022 analysis the dimensions of the moderators are parameterized, while the target and the proton beam profile are kept constant. In this analysis the target height and the proton beam profile are added as parameters. This allows to study the coupled effects of changing target, moderator and beam dimensions. Similar to the 2022 analysis, this work is performed with an automated optimization workflow that uses the optimization toolbox DAKOTA, parameterized geometries in CREO and SpaceClaim, the unstructured mesh generation in Attila4MC, and the particle transport code MCNP6.2©. This workflow enables an efficient optimization using high-fidelity geometries. The main conclusions of this analysis are the following: • Coupled beam-target-moderator optimization provides a few additional percent performance gain over stand-alone moderator optimization. • The moderator performance is not very sensitive to the target height (between ≈60 and ≈80 mm) as long as the beam profile is chosen adequately. • The moderator performance is sensitive to the choice of beam spatial standard deviations, even when the footprint is kept constant. • The optimal moderator radius is the same for a beam footprint of 30 cm 2 , 62.5 cm 2 , and 90 cm 2 . Also the slope of the super-gaussian beam profile does not significantly impact the optimal moderator radius. • The optimal parameters and sensitivities are very similar to the 2022 optimization analysis. These results only indicate a a difference in the optimal radius of the cylindrical moderator, however, this has been corrected in the final design moderator optimization. The main purpose of this report is to document the simulations, results and lessons learned. The most impactful results are summarized in. We also note that the target geometry used in this work is not the final design.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

ESAC v1: Enhanced AI-Powered Chatbot for EQ-SANS Experiment Automation Improvements and Updates

ESAC (EQ-SANS Assisting Chatbot) is an advanced AI-powered application designed to streamline the workflow of neutron scattering experiments at the Spallation Neutron Source (SNS). This report documents the significant advancements in ESAC v1, which include the integration of a combined In-Context Learning (ICL) + Retrieval-Augmented Generation (RAG) capability, a robust integrated development environment, and standalone executable distribution. These enhancements address the limitations of the original version, making ESAC v1 a transformative tool for researchers. The report also discusses the technical challenges encountered during development and their resolution, highlighting the impact of these improvements on the neutron scattering research community.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Application of SAMMY for Non-Destructive Characterization of Irradiated Samples Using Neutron Transmission Measurements at VENUS

This report presents the application of SAMMY (Larson 2008), an R-matrix Bayesian fitting system, for analyzing neutron transmission data to enable non-destructive isotopic identification. Transmission measurements were conducted at the VENUS (Bilheux et al. 2023) beamline of the Spallation Neutron Source (SNS) using samples with unknown or partially characterized compositions. Through the application of SAMMY’s R-matrix Bayesian fitting capabilities to the measured transmission spectra and comparison against evaluated nuclear data libraries, isotopic constituents can be quantitatively determined based on their characteristic neutron resonance signatures. This methodology demonstrates significant potential for applications in nuclear safeguards, forensics, and post-irradiation examination.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗