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DOE OSTI2021

Screening and Validation of Molecular Targeted Radiosensitizers

The development of molecular targeted drugs with radiation and chemotherapy is critically important for improving the outcomes of patients with hard-to-treat, potentially curable cancers. However, too many preclinical studies have not translated into successful radiation oncology trials. Major contributing factors to this insufficiency include poor reproducibility of preclinical data, inadequate preclinical modeling of intertumoral genomic heterogeneity that influences treatment sensitivity in the clinic, and a reliance on tumor growth delay instead of local control (TCD50) endpoints. There exists an urgent need to overcome these barriers to facilitate successful clinical translation of targeted radiosensitizers. To this end, we have used 3-dimensional (3D) cell culture assays to better model tumor behavior in vivo. Examples of successful prediction of in vivo effects with these 3D assays include radiosensitization of head and neck cancers by inhibiting epidermal growth factor receptor or focal adhesion kinase signaling, and radioresistance associated with oncogenic mutation of KRAS. To address the issue of tumor heterogeneity, we leveraged institutional resources that allow high-throughput 3D screening of radiation combinations with small-molecule inhibitors across genomically characterized cell lines from lung, head and neck, and pancreatic cancers. This high-throughput screen is expected to uncover genomic biomarkers that will inform the successful clinical translation of targeted agents from the National Cancer Institute Cancer Therapy Evaluation Program portfolio and other sources. Screening “hits” need to be subjected to refinement studies that include clonogenic assays, addition of disease-specific chemotherapeutics, target/biomarker validation, and integration of patient-derived tumor models. The chemoradiosensitizing activities of the most promising drugs should be confirmed in TCD50 assays in xenograft models with or without relevant biomarker and using clinically relevant radiation fractionation. We predict that appropriately validated and biomarker-directed targeted therapies will have a higher likelihood than past efforts of being successfully incorporated into the standard management of hard-to-treat tumors.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2024

Adaptively remeshed multiphysical modeling of resistance forge welding with experimental validation of residual stress fields and measurement processes

Welding processes used in the production of pressure vessels impart residual stresses in the manufactured component. Computational modeling is critical to predicting these residual stress fields and understanding how they interact with notches and flaws to impact pressure vessel durability. Here, in this work, we present a finite element model for a resistance forge weld and validate it using laboratory measurements. Extensive microstructural changes, near-melt temperatures, and large localized deformations along the weld interface pose significant challenges to Lagrangian finite element modeling. The proposed modeling approach overcomes these roadblocks in order to provide a high-fidelity simulation that can predict the residual stress state in the manufactured pressure vessel; a rich microstructural constitutive model accounts for material recrystallization dynamics, a frictional-to-tied contact model is coordinated with the constitutive model to represent interfacial bonding, and adaptive remeshing is employed to alleviate severe mesh distortion. An interrupted-weld approach is applied to the simulation to facilitate comparison to displacement measures. Several techniques are employed for residual stress measurement in order to validate the finite element model: neutron diffraction, the contour method, and the slitting method. Model-measurement comparisons are supplemented with detailed simulations that reflect the configurations of the residual-stress measurement processes themselves. The model results show general agreement with experimental measurements, and we observe some similarities in the features around the weld region. Factors that contribute to model-measurement differences are identified. Finally, we conclude with some discussion of the model development and residual stress measurement strategies, including how to best leverage the efforts put forth here for other weld problems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

PDB-IHM: A System for Deposition, Curation, Validation, and Dissemination of Integrative Structures

Structures of many large biomolecular assemblies are now being determined using integrative approaches. In these approaches, information derived from multiple experimental and computational methods is combined to compute three-dimensional structures of multi-protein complexes and other macromolecular machines. A standalone prototype data resource for integrative structures called PDB-Dev was built, based on recommendations of the Integrative and Hybrid Methods (IHM) Task Force of the Worldwide Protein Data Bank (wwPDB). This effort included developing data standards and software tools for collecting, curating, validating, visualizing, archiving, and disseminating integrative structures that span diverse spatiotemporal scales and conformational states. Mechanisms have been created to validate integrative structures based on the experimental data underpinning them. Building upon this foundational framework, PDB-Dev has been further expanded to handle large dynamic macromolecular systems and integrative structures that combine, for example, experimental restraints with atomic coordinates computed by machine learning algorithms. Data standards and supporting tools have also been extended to capture information about biomolecular dynamics, such as conformational transitions and related kinetic data derived from biophysical methods. Recently, PDB-Dev was unified with the PDB archive and rebranded as PDB-IHM (pdb-ihm.org), further promoting FAIR (Findable, Accessible, Interoperable, and Reusable) principles of data stewardship for integrative structural biology.

IHMCIF↗

DOE OSTI2021

High-fidelity wind farm simulation methodology with experimental validation

The complexity and associated uncertainties involved with atmospheric-turbine-wake interactions produce challenges for accurate wind farm predictions of generator power and other important quantities of interest (QoIs), even with state-of-the-art high-fidelity atmospheric and turbine models. A comprehensive computational study was undertaken with consideration of simulation methodology, parameter selection, and mesh refinement on atmospheric, turbine, and wake QoIs to identify capability gaps in the validation process. For neutral atmospheric boundary layer conditions, the massively parallel large eddy simulation (LES) code Nalu-Wind was used to produce high-fidelity computations for experimental validation using high-quality meteorological, turbine, and wake measurement data collected at the Department of Energy/Sandia National Laboratories Scaled Wind Farm Technology (SWiFT) facility located at Texas Tech University’s National Wind Institute. The wake analysis showed the simulated lidar model implemented in Nalu-Wind was successful at capturing wake profile trends observed in the experimental lidar data.

17 WIND ENERGY↗

DOE OSTI2019

Validation of Geant4’s G4NRF module against nuclear resonance fluorescence data from 238 U and 27 Al

G4NRF (Jordan and Warren, 2007; Vavrek et al., 2018a,b) is a simulation module for modeling nuclear resonance fluorescence (NRF) interactions in the Geant4 framework (Allison et al., 2016). In this work, we validate G4NRF against both absolute and relative measurements of three NRF interactions near 2.2 MeV in 238 U and 27 Al using the transmission NRF data from the experiments described in Jayson et al. (2018). Agreement between the absolute NRF count rates observed in the data and predicted by extensive Geant4+G4NRF modeling validate the combined Geant4+G4NRF to approximately 15–20% in the 238 U NRF transitions and 10% in 27 Al, for an average 14% discrepancy across the entire study. The difference between simulation and experiment in relative NRF rates, as expressed as ratios of count rates in various NRF lines, is found at the level of ≲3%, and is statistically identical to zero. Finally, inverting the analysis, approximate values of the absolute level widths and branching ratios for 238 U and 27 Al are also obtained.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

RELAP5-3D validation studies based on the High Temperature Test facility

In the spring and summer of 2019, experiments were conducted at the High Temperature Test Facility (HTTF) that form the basis of an upcoming high-temperature gas-cooled reactor (HTGR) thermal hydraulics (T/H) benchmark. HTTF is an integral effects test facility for HTGR T/H modeling validation. This paper presents RELAP5-3D models of two of those experiments: PG-27, a pressurized conduction cooldown (PCC); and PG-29, a depressurized conduction cooldown (DCC). These models used the RELAP5-3D model of HTTF originally developed by Paul Bayless as a starting point. The sensitivity analysis and uncertainty quantification code, RAVEN was used to perform calibration studies for the steady-state portion of PG-27. Here we developed four PG-27 calibrations based on steady-state conditions. These calibrations all used an effective thermal conductivity equal to 36 % of the measured thermal conductivity, but they differed with respect to the frictional pressure drops and radial conduction models. These models all captured the trends in steady-state temperature distributions and transient temperature behavior well. All four calibrations show room for improvement in predicting the transient temperature rise. The smallest error in temperature rise during the transient was a 21 % underprediction, and the largest was a 48 % underprediction. The errors in transient temperature rise are largely a result of a mismatch in power density between the RELAP5-3D model and the experiment due to the location of active heater rods along the boundary between heat structures in the model. The best of these calibrations was applied to PG-29 to model the DCC. Once again, temperatures during the transient were underpredicted but trends in temperature were captured. The RELAP5-3D model captured trends in the data but could not reproduce measured temperatures exactly. This result is not attributed to deficiencies in the experimental data or to RELAP5–3D itself. Rather, this result likely arises due to the some of the assumptions and decisions made when the RELAP5-3D model was first developed, prior to the execution of HTTF experiments. An agreement in prediction of temperature trends but challenges reproducing HTTF temperatures within measurement uncertainty is consistent with previous analyses of HTTF in the literature. Future RELAP5-3D validation activities centered around HTTF may be able to provide greater insight into the code’s capabilities for HTGR modeling with a more finely nodalized model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

OC6 Phase Ib: Validation of the CFD predictions of difference-frequency wave excitation on a FOWT semisubmersible

During the previous OC5 11 project, state-of-the-art mid-fidelity engineering tools for floating wind systems were found to consistently underpredict the nonlinear, low-frequency responses of semisubmersible offshore wind platforms, leading to substantial errors in the structural loads because of low-frequency surge and pitch resonance. To examine this underprediction, a coordinated investigation with computational fluid dynamics (CFD) simulations and model-basin experiments was carried out. Both investigations involved a fixed and simplified OC5-DeepCwind semisubmersible in bichromatic waves. The wave excitations - especially the nonlinear, difference-frequency excitation - on the structure from the CFD simulations were compared to the experimental measurements for validation, with uncertainty analyses for both the experimental and the CFD results. Furthermore, the wave excitations on each column of the semisubmersible were measured separately in the experiment, allowing the validation of the CFD results to be done on a per-column basis. Overall, the CFD predictions of the difference-frequency excitations agree with the experimental measurements, suggesting the CFD solutions can be used as a reference for tuning and improving the engineering-level tools and can provide a means to better understand the underprediction at low frequencies.

16 TIDAL AND WAVE POWER↗

DOE OSTI2022

Validation of CFD simulations of the moored DeepCwind offshore wind semisubmersible in irregular waves

This article examines the use of computational fluid dynamics (CFD) simulations to predict the response of a floating wind platform to irregular-wave excitation. This work was conducted as part of the Reproducible CFD Joint Industry Project for Floating Offshore Wind Applications and involved verification across several participants and modeling tools and validation against experiments. The authors pay special attention to the uncertainties in both CFD results and experimental measurements. In this work, we perform detailed comparisons of the incident waves and the motion of a moored structure. The nonlinear, low-frequency resonance motion is of particular interest because it potentially drives the mooring and tower-base loads. The verification and validation study is partially successful in that the CFD simulations capture the low-frequency slow-drift motion well but underpredict the low-frequency pitch resonance. This underprediction can be attributed in part to the CFD incident waves, which showed some discrepancies with the experimental waves, especially around extreme events. The effects of the wave discrepancies are also estimated and investigated using a mid-fidelity OpenFAST model. Overall, the present study increases our confidence in using CFD simulations to predict the global performance of offshore wind platforms in irregular waves and to produce data for the calibration of lower-fidelity models.

17 WIND ENERGY↗

DOE OSTI2026

Second-order wave excitation forces in WEC-Sim/MOST: Implementation, experimental validation, and code-to-code comparison

Accurate prediction of second-order hydrodynamic loads is essential for floating bodies, including floating offshore wind turbines, wave energy converters, and hybrid wind–wave platforms. These nonlinear effects, arising from both sum- and difference-frequency forcing, are critical for capturing key response characteristics but remain challenging to model efficiently. In this work, we extend the open-source Wave Energy Converter Simulator / MATLAB for Offshore Simulation Tool by implementing second-order wave excitation forces, supporting both the full Quadratic Transfer Function formulation and the Newman approximation. The full Quadratic Transfer Function method is used for all code-to-code comparisons and experimental validation, while the Newman approximation is provided as a computationally lighter alternative. To benchmark the new capability, we perform a code-to-code comparison with OpenFAST and OrcaFlex. We then validate the enhanced model using wave-tank measurements of a 1:96 scale DeepCwind semi-submersible, showing that second-order effects are required to reproduce platform motions. The implementation employs a computationally efficient pre-computation strategy for second-order wave excitation forces, reducing simulation cost while maintaining engineering accuracy. Overall, this work advances the tool as an open-source and versatile tool for modelling floating offshore renewable-energy systems requiring second-order hydrodynamic fidelity.

17 WIND ENERGY↗

DOE OSTI2023

Validation of the single-event method for low-energy electron transport via stopping power calculations with $\mathrm{MCNP}$

Monte Carlo simulations of low-energy ( <50 keV) electron transport in matter are essential for a broad range of application fields. Several Monte Carlo codes have developed specialized treatments for this case, but a comprehensive validation of low-energy electron transport for general-purpose simulations remains lacking in the literature. One approach to accomplish this validation is calculation of stopping power using low-energy electron transport physics, as stopping power is a fundamental radiation transport quantity which must be simulated accurately for nearly any application. Here in this work, we use the Monte Carlo N-Particle (MCNP) radiation transport code with the single-event method for electron transport to calculate stopping powers of low-energy electrons (50 eV to 30 keV) in 41 elemental solids, 14 compound solids, and five rare gas solids, comparing simulation results to published semi-empirical stopping power calculations from optical measurements. In general, the simulations give good agreement (typically within ±10%) with semi-empirical stopping power values at higher energies: 300 eV and above for most elemental solids, 1 keV and above for compound solids, and 400 eV and above for rare gas solids. Agreement between MCNP and semi-empirical values is worse below these energies. The most significant source of error is the EPRDATA14 cross section data, which does not account for changes in electronic structure due to solid-state bonding, particularly in compound materials. The simplistic model of atomic excitation used to generate the EPRDATA14 cross sections is another key source of error. Additionally, the breakdown of the continuous slowing-down approximation introduces significant uncertainty at low energies, although this is a limitation of the calculation method and not of the simulation procedure. Accounting for these and other uncertainty sources, the single event method in MCNP is robust and able to give good accuracy for a variety of low-energy electron transport problems through diverse kinds of materials.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2021

Validating Intra-Plate Power Distributions in the Advanced Test Reactor

We report that the neutronics software, HELIOS, was validated in 2015 for performing core reload design and safety analysis of the Advanced Test Reactor. However, when HELIOS was benchmarked against historic fission-wire measurements (i.e., zero-power full-core measurements) a statistically resolved calculation-to-measurement bias was discovered. The azimuthal power along each fuel plate computed by HELIOS has consistently shown to under-predict measurements made by fission-wires in historic zero-power tests near the fuel element side-plates. It was hypothesized during the HELIOS software validation work, that this bias is attributable to local moderation in coolant vents in the side-plates axially just above and below the fission-wires on the fuel-plate edges. This work used detailed MCNP and MC21 models of the side-plate vents to test this hypothesis. By comparing the average azimuthal biases between HELIOS, and 2D and 3D MCNP models, and a 3D MC21 model, it was found that the HELIOS azimuthal bias is not due to the measurement.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

Implementation of a Drift Flux Model into SAM with Development of a Verification and Validation Test Suite for Modeling of Noncondensable Gas Mixtures

The advanced thermal-hydraulic system code, System Analysis Module (SAM), was originally developed for the modeling of single-phase flow in advanced reactors. It has since been expanded to include a four-equation drift flux model for the modeling of two-phase flows containing a noncondensable gas. The model was expanded to support the modeling of molten salt reactor (MSR) designs in which the fuel is directly dissolved in the circulating coolant. These designs have shown that circulating gas bubbles can play an important role in the management of fission products and the operational behavior of the reactor. A drift flux model was implemented to more accurately capture the localized behavior of the void in the core and its impact on the mass transfer of fission products. A thorough assessment of the new model was performed by developing a verification and validation test suite. Verification problems were designed to test all major terms in the new governing equations. The new model converged to the correct solution at the expected order of accuracy for all verification cases. The validation cases included a wide range of flow and void conditions in different pipe geometries. Although higher void experiments show a slight underprediction of void by the drift flux model, experiments that aim to reproduce Molten Salt Reactor Experiment (MSRE) experimental conditions show good agreement with the model. The gas transport model was activated for a SAM model of the MSRE to demonstrate that it can be used in a more complex model. Finally, this gas transport model will be used along with an interfacial area transport equation being implemented in SAM for the prediction of mass transport behavior in MSR conditions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2023

Development of HELIOS/BIPR/PARCS/MCNP6 Computation Route for WWER RPV Neutron Fluence Analysis and Validation Against Ex-Vessel Detector Measurement Data

Here, a computational route was developed for precise calculation of fast neutron fluence on a WWER-type reactor pressure vessel (RPV). The method is based on the transfer of neutronics data from HELIOS-2 lattice calculations and nodal diffusion neutronics data (power, density, and temperature) from BIPR7.1 and PARCS 3.36/PATHS core calculations into a three-dimensional (pinwise axially distributed) fixed neutron source for modeling of transport of fast neutrons from the reactor core to the outer surface of the RPV using MCNP6.2. Validation of the proposed computational method was carried out based on comparative analysis of MCNP6.2-predicted and neutron dosimetry–measured reaction rates [ 54 Fe(n,p) 54 Мn, 93 Nb(n,n') 93 mNb, and 58 Ni(n,р) 58 Со] on the outer surface of the Armenian Nuclear Power Plant (ANPP) Unit 2 RPV. Validation revealed that the MCNP6.2-predicted fast neutron fluence results are very sensitive to the ENDF-B neutron data. Particularly, MCNP6.2 with ENDF/B-VIII.0 significantly underpredicts (20% to 30%) fast neutron fluence while using ENDF/B-VII.1 data overpredicts it. Adding revised beta-released evaluations of 54 Fe, 56 Fe, 57 Fe, and 16 O from the International Nuclear Data Evaluation Network (INDEN) to ENDF/B-VIII.0 allows one to obtain reasonable agreement with measurement results for all types of measured reaction rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Verification and validation of detonation-shock-dynamics relations for explosives described by general equation of state and chemical reaction models

Detonation shock dynamics is a powerful method to model the behaviour of High Explosives (HE). However in order to use this method, the underlying relationship between the local radius of curvature and the detonation speed must be known. Previous work has developed methods to calculate this effect using simple, single-step Arrhenius and polytropic gas, models for the chemical reaction and the equation of state, respectively. In recent years, more complex models for both reaction rates and equations of state have been developed which show better agreement with experimental data than these simple models, especially when considering condensed phase explosives.. This work presents the governing equations for solving these problems in a way that is generalised to use arbitrary equations of state as well as reaction models which may have more than a single step and multiple product species. This implementation is verified against exact solutions, demonstrating that the equations were implemented properly. The verified algorithm is then validated against experimental data and high fidelity simulations, showing that it is able to make accurate predictions in a regime where the underlying assumptions of the governing equations are valid. Importantly, this approach has many applications: from creating equivalent detonation shock dynamics models for existing reactive burn calibrations for HE; to developing new functional forms and calibrations of reactive burn models for condensed phase high explosives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

OC7 Project Phase II: Code Comparison and Experimental Validation of Hydroelastic Effects and Member-Level Loads in Floating Structures

This paper presents results from Phase II of the OC7 project, focusing on hydroelastic modeling and member-level load prediction for a flexible floating offshore structure. Numerical predictions from 11 academic and industrial partners are validated against experimental measurements obtained from a 1:70-scale test of the VolturnUS-S semisubmersible platform. A comprehensive set of verification and validation cases is examined. The results demonstrate that hydrodynamic added mass has a significant impact on predicted elastic natural frequencies. Under regular wave excitation, the numerical models reproduce platform motions and mooring line tensions with good accuracy. Member-level loads are also predicted with reasonable accuracy. Some discrepancies are observed for potential-flow models not accounting for higher-order effects associated with the instantaneous wetted surface.

17 WIND ENERGY↗

DOE OSTI2019

A Quantitative Validation of the Control Banding Nanotool

Abstract Eleven years (by publication) years after the development and application of the control banding (CB) Nanotool for the qualitative assessment and control of engineered nanoparticles (ENP), there remains no quantitative gold standard to serve as an alternative to the qualitative assessment. Many CB models have been developed during the years subsequent to the initial development of the CB Nanotool and the literature continues to blossom with comparisons and applications of these various tools; however, these developments have hitherto been made in the absence of validating and verifying their effectiveness using existing, albeit limited, quantitative methods. This paper reviews the existing literature on the CB Nanotool to evaluate its effectiveness in a variety of settings and presents a summary of qualitative and quantitative information from its application in a broad range of ENP handling activities performed in two different research institutions. A total of 28 ENP activities were assessed using the CB Nanotool (Version 2.0). Due to the lack of guidance on a single exposure assessment methodology, a combination of real-time monitoring, filter analysis, and microscopic analysis was used to assess various quantitative metrics, including mass concentration, particle number concentration, and particle speciation. All the results indicated that the control outcomes from the CB Nanotool qualitative assessment were sufficient to prevent workers from being exposed to ENP at levels beyond established exposure limits or background levels. These data represent an independent quantitative validation of CB Nanotool risk level outcomes and give further credence to the use of the CB Nanotool to effectively control worker exposures in the absence of quantitative air monitoring results.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

Community recommendations on cryoEM data archiving and validation

In January 2020, a workshop was held at EMBL-EBI (Hinxton, UK) to discuss data requirements for the deposition and validation of cryoEM structures, with a focus on single-particle analysis. The meeting was attended by 47 experts in data processing, model building and refinement, validation, and archiving of such structures. This report describes the workshop's motivation and history, the topics discussed, and the resulting consensus recommendations. Some challenges for future methods-development efforts in this area are also highlighted, as is the implementation to date of some of the recommendations.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2018

Evaluation of models determined by neutron diffraction and proposed improvements to their validation and deposition

The Protein Data Bank (PDB) contains a growing number of models that have been determined using neutron diffraction or a hybrid method that combines X-ray and neutron diffraction. The advantage of neutron diffraction experiments is that the positions of all atoms can be determined, including H atoms, which are hardly detectable by X-ray diffraction. This allows the determination of protonation states and the assignment of H atoms to water molecules. Because neutrons are scattered differently by hydrogen and its isotope deuterium, neutron diffraction in combination with H/D exchange can provide information on accessibility, dynamics and chemical lability. In this study, the deposited data, models and model-to-data fit for all PDB entries that used neutron diffraction as the source of experimental data have been analysed. In many cases, the reported R work and R free values were not reproducible. In such cases, the model and data files were analysed to identify the reasons for this mismatch. The issues responsible for the discrepancies are summarized and explained. The analysis unveiled limitations to the annotation, deposition and validation of models and data, and a lack of community-wide accepted standards for the description of neutron models and data, as well as deficiencies in current model refinement tools. Most of the issues identified concern the handling of H atoms. Since the primary use of neutron macromolecular crystallography is to locate and directly visualize H atoms, it is important to address these issues, so that the deposited neutron models allow the retrieval of the maximum amount of information with the smallest effort of manual intervention. A path forward to improving the annotation, validation and deposition of neutron models and hybrid X-ray and neutron models is suggested.

59 BASIC BIOLOGICAL SCIENCES↗