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DOE OSTI2014

SU-E-T-249: Neutron Model Upgrade for Radiotherapy Patients Monitoring Using a New Online Detector

Purpose: The purpose of this work is to improve the existing methodology to estimate neutron equivalent dose in organs during radiotherapy treatments, based on a Static Random Access Memory neutron detector (SRAMnd) [1]. This is possible thanks to the introduction of a new digital detector with improved characteristics, which is able to measure online the neutron fluence rate in the presence of an intense photon background [2]. Its reduced size, allows the direct estimation of doses in specific points inside an anthropomorphic phantom (NORMA) without using passive detectors as TLD or CR-39. This versatility will allow not only to improve the existing models (generic abdomen and H and N [1]) but to generate more specific ones for any technique. Methods: The new Thermal Neutron Rate Detector (TNRD), based on a diode device sensitized to thermal neutrons, have been inserted in 16 points of the phantom. These points are distributed to infer doses to specific organs. Simultaneous measurements of these devices and a reference one, located in front of the gantry, have been performed for the mentioned generic treatments, in order to improve the existing model. Results: These new devices have shown more precise since they agree better with Monte Carlo simulations. The comparison of the thermal neutron fluence, measured with TNRD, and the existing models, converted from events to fluence, shows an average improvement of (3.90±3.37) % for H and N and (12.61±9.43) % for abdomen, normalized to the maximum value. Conclusion: This work indicates the potential of these new devices for more precise neutron equivalent dose estimation in organs, as a consequence of radiotherapy treatments. The simplicity of the process makes possible to establish more specific models that will provide a better dose estimation. References[1] Phys Med Biol 2012; 57:6167–6191.[2] A new active thermal neutron detector. Radiat. Prot. Dosim. (in press)

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Numerical Modelling of Radionuclide Migration in the Context of a Near-Surface LILW Disposal Facility - 18618

The reference solution for the management of low and intermediate level short-lived waste (LILW) in France consists in their emplacement in concrete vaults built at the near-surface. The corresponding disposal facility under operation by the French waste management organization (Andra), is located in North-eastern France and planned to be closed in 2060. The safety case developed by Andra has to show the evidence that, amongst other aspects, the radionuclide transfer through the confinement barriers will occur in such a way that the human and environmental exposure will be as low as reasonably achievable (ALARA) and in accordance with the dose constraints. For this purpose, modelling is used to integrate uncertainties about the characteristics of concrete components, waste and water table and their evolution in time and space. At last, modelling is finally used to investigate the radiological impact of specific scenarios in which the failure of safety barriers occurs. In the frame of its technical review of the safety assessment, the French Institute for Radiological Protection and Nuclear Safety (IRSN) also performs such kind of numerical modelling of radionuclide fate from the waste to the hydrogeological outlets, in order to check whether the assessment performed by Andra takes into account sufficiently conservative assumptions. The present work aims to evaluate the role of components of the vaults on radionuclide transport during the post-closure period over a few thousand years. For this purpose, IRSN carries out numerical calculations with MELODIE software, which simulates water flow and transport of species, in order to simulate radionuclide migration from waste packages emplaced in a concrete vault to the surrounding groundwater. The developed transport model focuses on 3-H radionuclide and integrates Andra's main assumptions (release model from the waste packages, chemical and hydraulic properties of the vault components, shrinkage and cracks in concrete components). An adaptive mesh method, based on an a posteriori error estimator, was used to model the cracks and the consideration of a strong heterogeneity in the hydraulic and transport parameters values in the different components of the model. This method shows an improvement of results of about 40 times, whereas the mesh size was increased by only 2%. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

Electrochemomechanics with flexoelectricity and modelling of electrochemical strain microscopy in mixed ionic-electronic conductors

Recently, a new scanning probe microscopy approach, referred to as electrochemical strain microscopy (ESM), for probing local ionic flows and electrochemical reactions in solids based on the bias-strain coupling was proposed by Morozovska et al. Then, a series of theoretical papers for analyzing the image formation and spectroscopic mechanism of ESM were published within the framework of Fermi-Dirac statistics, the Vegard law, the direct flexoelectric coupling effect, the electrostriction effect, and so on. However, most of the models in these papers are limited to the partial coupling or particular process, and numerically solved by using decoupling approximation. In this paper, to model the ESM measurement with the coupling electrical-chemical-mechanical process, the chemical Gibbs function variational principle for the thermal electrical chemical mechanical fully coupling problem is proposed. The fully coupling governing equations are derived from the variational principle. When the tip concentrates the electric field within a small volume of the material, the inhomogeneous electric field is induced. So, both direct and inverse flexoelectric effects should be taken into account. Here, the bulk defect electrochemical reactions are also taken into account, which are usually omitted in the existing works. This theory can be used to deal with coupling problems in solids, including conductors, semiconductors, and piezoelectric and non-piezoelectric dielectrics. As an application of this work, a developed initial-boundary value problem is solved numerically in a mixed ion-electronic conductor. Numerical results show that it is meaningful and necessary to consider the bulk defect chemical reaction. Besides, the chemical reaction and the flexoelectric effect have an interactive influence on each other. This work can provide theoretical basis for the ESM as well as investigating the bulk chemical reaction process in solids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Generic method for automatic bladder segmentation on cone beam CT using a patient-specific bladder shape model

Purpose: The aim of this study is to develop and validate a generic method for automatic bladder segmentation on cone beam computed tomography (CBCT), independent of gender and treatment position (prone or supine), using only pretreatment imaging data. Methods: Data of 20 patients, treated for tumors in the pelvic region with the entire bladder visible on CT and CBCT, were divided into four equally sized groups based on gender and treatment position. The full and empty bladder contour, that can be acquired with pretreatment CT imaging, were used to generate a patient-specific bladder shape model. This model was used to guide the segmentation process on CBCT. To obtain the bladder segmentation, the reference bladder contour was deformed iteratively by maximizing the cross-correlation between directional grey value gradients over the reference and CBCT bladder edge. To overcome incorrect segmentations caused by CBCT image artifacts, automatic adaptations were implemented. Moreover, locally incorrect segmentations could be adapted manually. After each adapted segmentation, the bladder shape model was expanded and new shape patterns were calculated for following segmentations. All available CBCTs were used to validate the segmentation algorithm. The bladder segmentations were validated by comparison with the manual delineations and the segmentation performance was quantified using the Dice similarity coefficient (DSC), surface distance error (SDE) and SD of contour-to-contour distances. Also, bladder volumes obtained by manual delineations and segmentations were compared using a Bland-Altman error analysis. Results: The mean DSC, mean SDE, and mean SD of contour-to-contour distances between segmentations and manual delineations were 0.87, 0.27 cm and 0.22 cm (female, prone), 0.85, 0.28 cm and 0.22 cm (female, supine), 0.89, 0.21 cm and 0.17 cm (male, supine) and 0.88, 0.23 cm and 0.17 cm (male, prone), respectively. Manual local adaptations improved the segmentation results significantly (p < 0.01) based on DSC (6.72%) and SD of contour-to-contour distances (0.08 cm) and decreased the 95% confidence intervals of the bladder volume differences. Moreover, expanding the shape model improved the segmentation results significantly (p < 0.01) based on DSC and SD of contour-to-contour distances. Conclusions: This patient-specific shape model based automatic bladder segmentation method on CBCT is accurate and generic. Our segmentation method only needs two pretreatment imaging data sets as prior knowledge, is independent of patient gender and patient treatment position and has the possibility to manually adapt the segmentation locally.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2022

MELCOR Accident Progression and Source Term Demonstration Calculations for a Heat Pipe Reactor

MELCOR is an integrated thermal hydraulics, accident progression, and source term code for reactor safety analysis that has been developed at Sandia National Laboratories for the United States Nuclear Regulatory Commission (NRC) since the early 1980s. Though MELCOR originated as a light water reactor (LWR) code, development and modernization efforts have expanded its application scope to includ e non-LWR reactor concepts. Current MELCOR development efforts include providing the NRC with the analytical capabilities to support regulatory readiness for licensing non-LWR techno logies under Strategy 2 of the NRC?s near- term Implementation Action Plans. Beginning with the Next Generation Nuclear Project (NGNP), MELCOR has undergone a range of enha ncements to provide analytical capabilities for modeling the spectrum of advanced non-LWR concepts. This report describes the generic plant model developed to demonstrate MELCOR capabilities to perform heat pipe reactor (HPR) safety evaluations. The generic plant mode l is based on a publicly-available Los Alamos National Laboratory (LANL) Megapower design as modified in the Idaho National Laboratory (INL) Design A description. For plant aspects (e.g., reactor building size and leak rate) that are not described in the LANL and INL references , the analysts made assumptions needed to construct a MELCOR full-plant model. The HP R uses high assay, low-enrichment uranium (HALEU) fuel with steel cladding that uses heat pipes to transfer heat to a secondary Brayton air cycle. The core region is surrounded by a stainless-steel shroud, alumina reflector, core barrel and boron carbide neutron shield. The reactor is secured inside a below-grade cavity, with the operating floor located above the cavity. Example calculations are performed to show the plant response and MELCOR capabilities to characterize a range of accident conditions. The accidents selected for evaluation consider a range of degraded and failed modes of operation for key safety functions providing re activity control, the primary and secondary system heat removal, and the effectiveness of th e confinement natural circulation flow into the reactor cavity (i.e., a flow blockage).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2018

Testing Lithium-Ion Battery with the Internal Reference Electrode: An Insight into the Blocking Effect

Long-term stability of reference electrode is a major issue in lithium-ion batteries. A composite Ni-Li reference electrode (RE) with a longer lifetime than traditional Cu-wire Li reference electrodes is proposed in this study. However, the larger size of the Ni-Li RE creates a blocking effect when positioned internally in the battery. The blocking effect manifests as an abnormal feature in the measured electrode potential. A two-dimensional (2D) finite element model of the cell with an internal RE is constructed to investigate the mechanism of the blocking effect. The internal RE blocks the path of local current flow in the electrolyte, and decreases the electrochemical reaction rate of particles in the anode and cathode, leading to measurement errors. Characteristic lengths of RE and applied currents were examined as parameters in the finite element model to determine their effect on the magnitude of error. A useful guide is provided for proper selection of size of RE and applied current in dynamic tests of lithium-ion batteries.

2-D finite element model↗

DOE OSTI2025

Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs

In this work, we benchmark the accuracy of the density-functional tight-binding (DFTB) method, namely the long-range corrected second-order (LC-DFTB2) and third-order (DFTB3) models, for predicting energetics of imidazolium-based ionic liquid (IL) ion pairs. We compare the DFTB models against popular density functionals such as LC-ωPBE and B3LYP, using ab initio domain-based local pair-natural orbital coupled cluster (DLPNO-CC) energies as reference. Calculations were carried out in the gas phase, as well as in aqueous solution using implicit solvent methods. We find that the LC-DFTB2 model shows excellent performance in the gas phase and agrees well with reference energies in implicit solvent, often outperforming DFTB3 predictions for complexation energetics. Our study identifies a range of opportunities for use of the LC-DFTB method and quantifies its sensitivity to protonation states and the types of chemical interactions between ion pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

Towards automated crystallographic structure refinement with phenix.refine

phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. This paper presents an overview of the major phenix.refine features, with extensive literature references for readers interested in more detailed discussions of the methods. phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. It has several automation features and is also highly flexible. Several hundred parameters enable extensive customizations for complex use cases. Multiple user-defined refinement strategies can be applied to specific parts of the model in a single refinement run. An intuitive graphical user interface is available to guide novice users and to assist advanced users in managing refinement projects. X-ray or neutron diffraction data can be used separately or jointly in refinement. phenix.refine is tightly integrated into the PHENIX suite, where it serves as a critical component in automated model building, final structure refinement, structure validation and deposition to the wwPDB. This paper presents an overview of the major phenix.refine features, with extensive literature references for readers interested in more detailed discussions of the methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis

Large scale implementation of high level computational theoretical chemical kinetics offers the prospect for dramatically improving the fidelity of combustion chemical modeling. To facilitate such efforts, we have developed a suite of codes, collectively referred to as AutoMech, that allow for the automatic prediction of the kinetics for large sets of reactions via ab initio transition-state-theory based master-equation calculations. The primary input is simply the mechanism, a dictionary relating chemically identifiable species descriptors (e.g., SMILES or InChIs) to species labels in the mechanism, and a specification of the electronic structure and transition state theory models to be implemented. Here we illustrate the current utility of AutoMech through a study of the initial stages of pyrolysis for 3 sets of fuels: sequences of alkanes, alcohols, and aldehydes. For simplicity, the analysis focuses on abstractions from the fuel by H, CH 3 , and OH, and the decomposition of the resulting radicals. Altogether, there are a total of 166 input channels in these sets (more than 363 forward reactions when expanded to the full set of elementary reactions). The code successfully produces high quality rate estimates (with apparent uncertainties less than a factor of two in limited comparisons with experiment) for > 95% of these. For the radical decomposition reactions, the analysis includes predictions for the pressure dependence of the kinetics. This wide-ranging exploration illustrates (i) the effect of different levels of prediction on the expected accuracy, (ii) the branching between abstractions at different sites for different abstractors, (iii) the dependence of the rates on the chemical structure, and (iv) the variation in radical stabilities across chemical families. These results, as well as the demonstrated feasibility of the methodology, should find further utility in the development of accurate rate expressions for arbitrary fuels. (c) 2020 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

Elliott, Sarah N.↗

DOE OSTI2017

Water requirements of short rotation poplar coppice: Experimental and modelling analyses across Europe

Poplars are among the most widely used short rotation woody coppice (SRWC) species but due to their assumed high water use, concerns have been raised with respect to large-scale exploitation and potentially detrimental effects on water resources. Here we present a quantitative analysis of the water requirements of poplar SRWC using experimental data and a soil water balance modelling approach at three different sites across Europe. We used (i) eddy covariance (EC) measurements (2004–2006) at an irrigated SRWC grown on a previous rice paddy in northern Italy, (ii) Bowen ratio and energy balance (BREB) measurements (2008–2015) and EC (2011–2015) at a SRWC in rain-fed uplands in the Czech Republic, and (iii) EC measurements (2010–2013) at a SRWC on a previous agricultural land with a shallow water table in Belgium. Without any calibration against water balance component measurements, simulations by the newly developed soil water balance model R-4ET were compared with evapotranspiration (ET) measurements by EC and BREB with a resulting mean root mean square error (RMSE) of 0.75 mm day -1 . In general, there was better agreement between EC and the model (RMSE = 0.66 mm day -1 ) when EC data were adjusted for lack of energy balance closure. A comparison of the simulated and measured soil water content yielded a mean RMSE of 0.03 m 3 m -3 . The mean annual crop coefficient, i.e. the ratio between actual and reference ET, was 0.82 (ranging from 0.65 to 0.95) while the monthly maxima reached 1.16. These values indicated that ET of poplar SRWC was significantly lower than ET of a well-watered grass cover at the annual time scale, but exceeded ET of the reference cover at shorter time scales during the growing season. We show that the model R-4ET is a simple, yet reliable tool for the assessment of water requirements of existing or planned SRWC. For very simple assessments on an annual basis, using a crop coefficient of 0.86 (adjusted to a sub-humid climate), representing an average value across the three sites in years with no evident drought stress, is supported by this analysis.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2011

Sierra/SolidMechanics 4.22 user's guide : addendum for shock capabilities.

This is an addendum to the Sierra/SolidMechanics 4.22 User's Guide to document additional capabilities that are available for use in the Presto{_}ITAR code that are not available for use in the standard version of Sierra/SolidMechanics (Sierra/SM). Presto{_}ITAR is an enhanced version of Sierra/SM that provides capabilities that make it regulated under the U.S. Department of State's International Traffic in Arms Regulations (ITAR) export-control rules. This code is part of the Vivace product, and is only distributed to entities that comply with ITAR regulations. The enhancements primarily focus on material models that include an energy-dependent pressure response, appropriate for very large deformations and strain rates. Since this is an addendum to the standard Sierra/SolidMechanics User's Guide, please refer to that document first for general descriptions of code capability and use. This addendum documents material models and element features that support energy-dependent material models.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2013

Exact-to-precision generalized perturbation for neutron transport calculation

This manuscript extends the exact-to-precision generalized perturbation theory (E{sub P}GPT), introduced previously, to neutron transport calculation whereby previous developments focused on neutron diffusion calculation only. The E{sub P}GPT collectively denotes new developments in generalized perturbation theory (GPT) that place premium on computational efficiency and defendable accuracy in order to render GPT a standard analysis tool in routine design and safety reactor calculations. EPGPT constructs a surrogate model with quantifiable accuracy which can replace the original neutron transport model for subsequent engineering analysis, e.g. functionalization of the homogenized few-group cross sections in terms of various core conditions, sensitivity analysis and uncertainty quantification. This is achieved by reducing the effective dimensionality of the state variable (i.e. neutron angular flux) by projection onto an active subspace. Confining the state variations to the active subspace allows one to construct a small number of what is referred to as the 'active' responses which are solely dependent on the physics model rather than on the responses of interest, the number of input parameters, or the number of points in the state phase space. (authors)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2012

Physics-Based Multi-State Models of Passive Component Degradation for the R7 Reactor Simulation Environment

Abstract: The Next Generation Systems Analysis Code - referred to as R7 - is reactor systems simulation software being developed to support the Risk-Informed Safety Margin Characterization Pathway of the U.S. Department of Energy's Light Water Reactor Sustainability Program. It will provide an integrated multi-physics environment, implemented in an uncertainty quantification (UQ) framework that can produce risk and other performance insights on long-term reactor operations. An element of this simulation environment will be the performance of passive components and materials. Conventional models of component reliability are largely parametric, relying on plant service data to estimate component lifetimes and failure rates. This type of model has limited usefulness in the R7 environment where the intent is to explicitly determine the influence of physical stressors on component degradation. In this paper, we describe a new class of multi-state physics-based component models designed to be R7-compatible. These models capture the physics of materials degradation while also incorporating the effects of interventions and component rejuvenation. The models are implemented in a cumulative damage framework that allows the impact of an evolving physical environment to be addressed without recourse to resampling within the Monte Carlo-based UQ framework. The paper describes an application to stress corrosion cracking in dissimilar metal welds - a principal contributor to potential loss of coolant accidents. So while R7 will have the more conventional capability of reactor simulation codes to model the impact of degraded components and systems on plant performance, the methodology described here allows R7 to model the inverse effect; the impact of the physical environment on component degradation and performance.

PRA, passive components, stress corrosion cracking↗

DOE OSTI2014

SU-E-T-254: Optimization of GATE and PHITS Monte Carlo Code Parameters for Uniform Scanning Proton Beam Based On Simulation with FLUKA General-Purpose Code

Purpose: Monte Carlo codes are becoming important tools for proton beam dosimetry. However, the relationships between the customizing parameters and percentage depth dose (PDD) of GATE and PHITS codes have not been reported which are studied for PDD and proton range compared to the FLUKA code and the experimental data. Methods: The beam delivery system of the Indiana University Health Proton Therapy Center was modeled for the uniform scanning beam in FLUKA and transferred identically into GATE and PHITS. This computational model was built from the blue print and validated with the commissioning data. Three parameters evaluated are the maximum step size, cut off energy and physical and transport model. The dependence of the PDDs on the customizing parameters was compared with the published results of previous studies. Results: The optimal parameters for the simulation of the whole beam delivery system were defined by referring to the calculation results obtained with each parameter. Although the PDDs from FLUKA and the experimental data show a good agreement, those of GATE and PHITS obtained with our optimal parameters show a minor discrepancy. The measured proton range R90 was 269.37 mm, compared to the calculated range of 269.63 mm, 268.96 mm, and 270.85 mm with FLUKA, GATE and PHITS, respectively. Conclusion: We evaluated the dependence of the results for PDDs obtained with GATE and PHITS Monte Carlo generalpurpose codes on the customizing parameters by using the whole computational model of the treatment nozzle. The optimal parameters for the simulation were then defined by referring to the calculation results. The physical model, particle transport mechanics and the different geometrybased descriptions need accurate customization in three simulation codes to agree with experimental data for artifact-free Monte Carlo simulation. This study was supported by Grants-in Aid for Cancer Research (H22-3rd Term Cancer Control-General-043) from the Ministry of Health, Labor and Welfare of Japan, Grants-in-Aid for Scientific Research (No. 23791419), and JSPS Core-to-Core program (No. 23003). The authors have no conflict of interest.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Enter Gaussian Mixture Modeling Extensions for Improved False Discovery Rate Estimation in GC-MS Metabolomics

Identifying small molecules (e.g., metabolites) is key towards driving scientific advancement in metabolomics, and gas chromatography–mass spectrometry (GC-MS) is an analytic method that may be applied to facilitate this process. The typical GC-MS identification workflow involves quantifying the similarity of an observed sample spectrum and other features (e.g. retention index) to that of several references, noting the compound of the best-matching reference spectrum as the identified metabolite. While a deluge of similarity metrics exists, none characterize the error rate of generated identifications, thereby presenting an unknown risk of false identification or discovery. To quantify this unknown risk, we propose a model-based framework for estimating the false discovery rate (FDR) among a set of identifications. Extending the traditional mixture modeling framework, our method incorporates both similarity score and experimental information in estimating the FDR. We apply these models to identification lists derived from across 548 samples of varying complexity and sample type (e.g., fungal species, standard mixtures, etc.), comparing their performance to that of the traditional Gaussian mixture model (GMM). Through simulation, we additionally assess the impact of reference library size on the accuracy of FDR estimates. In comparing the best performing model extensions to the GMM, our results indicate relative decreases in median absolute estimation error (MAE) ranging from 12% to 70%, based on comparisons of the median MAEs across all hit-lists. Results indicate that these relative performance improvements generally hold despite library size, however FDR estimation error typically worsens as the set of reference compounds diminishes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

The Adjoint Petrov–Galerkin method for non-linear model reduction

Here, we formulate a new projection-based reduced-order modeling technique for non-linear dynamical systems. The proposed technique, which we refer to as the Adjoint Petrov–Galerkin (APG) method, is derived by decomposing the generalized coordinates of a dynamical system into a resolved coarse-scale set and an unresolved fine-scale set. A Markovian finite memory assumption within the Mori–Zwanzig formalism is then used to develop a reduced-order representation of the coarse scales. This procedure leads to a closed reduced-order model that displays commonalities with the adjoint stabilization method used in finite elements. The formulation is shown to be equivalent to a Petrov–Galerkin method with a non-linear, time-varying test basis, thus sharing some similarities with the Least-Squares Petrov–Galerkin method. Theoretical analysis examining a priori error bounds and computational cost is presented. Numerical experiments on the compressible Navier–Stokes equations demonstrate that the proposed method can lead to improvements in numerical accuracy, robustness, and computational efficiency over the Galerkin method on problems of practical interest. Improvements in numerical accuracy and computational efficiency over the Least-Squares Petrov–Galerkin method are observed in most cases.

42 ENGINEERING↗

DOE OSTI2015

SU-E-T-665: Radiochromic Film Quenching Effect Reduction for Proton Beam Dosimetry

Purpose: Depending on the useful dose range in which radiochromic films operate, number of different radiochromic film models have been designed. The impact of different film models on quenching effect for percent depth dose (PDD) measurements in proton beams has been investigated. Methods: Calibrated PTW Markus ionization chamber was used to measure PDD and beam output for 26.5 MeV protons produced by CS30 cyclotron. An aluminum cylinder was added in front of the beam exit serving as a radiation shutter. The measured signal was normalized to a monitor chamber reading and subsequently scaled by ratio of water-to-air stopping powers at given depth, while the effective depth of measurements was scaled by ratios of material-to-water physical densities and CSDA ranges. Output was measured in water at 2.1 mm reference-depth in the plateau upstream from the Bragg peak. Following the TRS-398 reference dosimetry protocol for proton beams, the output was calibrated in water. Three radiochromic film models (EBT, EBT3 and HD-V2) were calibrated within Lexan phantom positioned at the same water-equivalent depth. Thicknesses of films sensitive layers were 34 µm, 30 µm and 8 µm, respectively. Small film pieces (1 x 2 cm{sup 2}) were positioned within polyethylene phantom along the beam central axis with an angulation of 5° for PDD measurements. Results: While the output of the proton beam was found to be around 7 Gy/sec, the actual value of the output per monitor chamber reading (2.32 Gy/nC) was used for reference-dose irradiations during film calibration. Dose ratios at the Bragg peak relative to the reference-depth were 3.88, 2.52, 2.19, and 2.02 for the Markus chamber, HD-V2, EBT3, and EBT film models, respectively. Conclusion: Results at hand suggest that quenching effect is reduced when a radiochromic film model with smaller sensitive layer thickness is used for PDD measurements in proton beams. David Lewis is the owner of RCF Consulting, LLC.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2024

Establishing reference ranges for circulating biomarkers of drug‐induced liver injury in healthy human volunteers 1

Aims The potential of mechanistic biomarkers to improve prediction of drug‐induced liver injury (DILI) and hepatic regeneration is widely acknowledged. We sought to determine reference intervals for new biomarkers of DILI and regeneration, as well as to characterize their natural variability and impact of diurnal variation. Methods Serum samples from 227 healthy volunteers were recruited as part of a cross‐sectional study; of these, 25 subjects had weekly serial sampling over 3 weeks, while 23 had intensive blood sampling over a 24h period. Alanine aminotransferase (ALT), MicroRNA‐122 (miR‐122), High Mobility Group Box‐1 (HMGB1), total Keratin‐18 (K18), caspase‐cleaved Keratin‐18 (ccK18), Glutamate Dehydrogenase (GLDH) and Macrophage Colony‐Stimulating Factor‐1 (CSF‐1) were assayed. Results Reference intervals were established for each biomarker based on the 97.5% quantile (90% CI) following the assessment of fixed effects in univariate and multivariable models. Intra‐individual variability was found to be non‐significant, and there was no significant impact of diurnal variation. Conclusion Reference intervals for novel DILI biomarkers have been described. An upper limit of a reference range might represent the most appropriate mechanism to utilize these data. These data can now be used to interpret data from exploratory clinical DILI studies and to assist their further qualification as required by regulatory authorities.

Jorgensen, Andrea L. [Department of Health Data Sc↗