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Fast time-of-flight camera based surface registration for radiotherapy patient positioning

Purpose: This work introduces a rigid registration framework for patient positioning in radiotherapy, based on real-time surface acquisition by a time-of-flight (ToF) camera. Dynamic properties of the system are also investigated for future gating/tracking strategies. Methods: A novel preregistration algorithm, based on translation and rotation-invariant features representing surface structures, was developed. Using these features, corresponding three-dimensional points were computed in order to determine initial registration parameters. These parameters became a robust input to an accelerated version of the iterative closest point (ICP) algorithm for the fine-tuning of the registration result. Distance calibration and Kalman filtering were used to compensate for ToF-camera dependent noise. Additionally, the advantage of using the feature based preregistration over an ''ICP only'' strategy was evaluated, as well as the robustness of the rigid-transformation-based method to deformation. Results: The proposed surface registration method was validated using phantom data. A mean target registration error (TRE) for translations and rotations of 1.62 {+-} 1.08 mm and 0.07 deg. {+-} 0.05 deg., respectively, was achieved. There was a temporal delay of about 65 ms in the registration output, which can be seen as negligible considering the dynamics of biological systems. Feature based preregistration allowed for accurate and robust registrations even at very large initial displacements. Deformations affected the accuracy of the results, necessitating particular care in cases of deformed surfaces. Conclusions: The proposed solution is able to solve surface registration problems with an accuracy suitable for radiotherapy cases where external surfaces offer primary or complementary information to patient positioning. The system shows promising dynamic properties for its use in gating/tracking applications. The overall system is competitive with commonly-used surface registration technologies. Its main benefit is the usage of a cost-effective off-the-shelf technology for surface acquisition. Further strategies to improve the registration accuracy are under development.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

[R-C{sub 7}H{sub 16}N{sub 2}][V{sub 2}Te{sub 2}O{sub 10}] and [S-C{sub 7}H{sub 16}N{sub 2}][V{sub 2}Te{sub 2}O{sub 10}]; new polar templated vanadium tellurite enantiomers

New polar vanadium tellurite enantiomers have been synthesized under mild hydrothermal conditions through the use of sodium metavanadate, sodium tellurite and enantiomerically pure sources of either R-3-aminioquinuclidine or S-3-aminioquinuclidine. [R-C{sub 7}H{sub 16}N{sub 2}][V{sub 2}Te{sub 2}O{sub 10}] and [S-C{sub 7}H{sub 16}N{sub 2}][V{sub 2}Te{sub 2}O{sub 10}] contain [V{sub 2}Te{sub 2}O{sub 10}]{sub n}{sup 2n-} layers constructed from [(VO{sub 2}){sub 2}O(TeO{sub 4}){sub 2}] monomers. Steric effects associated with the hydrogen-bonding network between the [V{sub 2}Te{sub 2}O{sub 10}]{sub n}{sup 2n-} layers and [C{sub 7}H{sub 16}N{sub 2}]{sup 2+} result in polar structures and crystallization in the space group P2{sub 1} (no. 4). Electron localization functions were calculated to visualize the tellurite stereoactive lone pairs. Both iterative and non-iterative Hirshfeld techniques were evaluated as means to determine atomic partial charges, with iterative Hirshfeld charges more accurately representing charge distributions in the reported enantiomers. These charges were used to calculate both component and net dipole moments. [R-C{sub 7}H{sub 16}N{sub 2}][V{sub 2}Te{sub 2}O{sub 10}] and [S-C{sub 7}H{sub 16}N{sub 2}][V{sub 2}Te{sub 2}O{sub 10}] exhibit dipole moments of 17.37 and 16.62D, respectively. [R-C{sub 7}H{sub 16}N{sub 2}][V{sub 2}Te{sub 2}O{sub 10}] and [S-C{sub 7}H{sub 16}N{sub 2}][V{sub 2}Te{sub 2}O{sub 10}] both display type 1 phase-matching capabilities and exhibit second harmonic generation activities of {approx}50x{alpha}-SiO{sub 2}. - Graphical abstract: Two new vanadium tellurite enantiomers have been synthesized under mild hydrothermal conditions. Hydrogen-bonding between [C{sub 7}H{sub 16}N{sub 2}]{sup 2+} cations and [V{sub 2}Te{sub 2}O{sub 10}]{sub n}{sup 2n-} layers results in polar structures that exhibit type 1 phase matching capabilities. Component and net dipole moments were calculated from atomic positions and iterative Hirshfeld partial charges. Highlights: > A pair of new polar templated vanadium tellurite enantiomers is reported. > Sterics in the hydrogen-bonding network drive the compound polarities. > Iterative Hirshfeld portioning was used to calculate atomic partial charges.{yields} Net and component dipole moments are calculated for each compound.{yields} Type 1 phase matching behavior and SHG activities of {approx}50x{alpha}-SiO{sub 2} are found.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Improved Quasi-Static Method with Step Doubling Time Adaptation

The imminent restart of the Transient Reactor Testing Facility (TREAT) at Idaho National Laboratory (INL) has brought significant attention to the development of transient reactor modeling. TREAT was designed to subject fuels and other reactor components to various degrees of neutron pulses, from minor transients to accident scenario. Inherently, this task requires predicting pulse responses due to various control rod movements; which is a complicated endeavor. Originally, this was done using an iterative process of rod movements and measuring the resulting response. With the advances in computer modeling, the current goal, preceding the restart, is to use simulation to characterize responses before experiments take place. However, neutron transient modeling is extremely computationally expensive due to the required implicit time-stepping. Therefore, methods that mitigate computation time, with minimal detriment to accuracy, are highly desired. This paper will describe the improved quasi-static method (IQS), which hopes to decrease computation time significantly from traditional 'brute force' transient methods. IQS is a spatial kinetics method that involves factorizing the flux solution into time-dependent amplitude and space- and time-dependent shape. The impetus of the method is the assumption that shape is weakly time-dependent, so expensive space-dependent evaluations are only required on large time steps. While inexpensive amplitude evaluations are performed on much smaller time steps to retain accuracy. IQS has been tested extensively on kinetics benchmarks with constant time steps. However, to test it's viability for TREAT simulations, evaluating IQS's performance with time adaptation is required. The rest of this paper will briefly describe the derivation of IQS, the time adaptation technique used, and results from a kinetic benchmarks. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Transconvolution and the virtual positron emission tomograph-A new method for cross calibration in quantitative PET/CT imaging

Purpose: Positron emission tomography (PET)/computed tomography (CT) measurements on small lesions are impaired by the partial volume effect, which is intrinsically tied to the point spread function of the actual imaging system, including the reconstruction algorithms. The variability resulting from different point spread functions hinders the assessment of quantitative measurements in clinical routine and especially degrades comparability within multicenter trials. To improve quantitative comparability there is a need for methods to match different PET/CT systems through elimination of this systemic variability. Consequently, a new method was developed and tested that transforms the image of an object as produced by one tomograph to another image of the same object as it would have been seen by a different tomograph. The proposed new method, termed Transconvolution, compensates for differing imaging properties of different tomographs and particularly aims at quantitative comparability of PET/CT in the context of multicenter trials. Methods: To solve the problem of image normalization, the theory of Transconvolution was mathematically established together with new methods to handle point spread functions of different PET/CT systems. Knowing the point spread functions of two different imaging systems allows determining a Transconvolution function to convert one image into the other. This function is calculated by convolving one point spread function with the inverse of the other point spread function which, when adhering to certain boundary conditions such as the use of linear acquisition and image reconstruction methods, is a numerically accessible operation. For reliable measurement of such point spread functions characterizing different PET/CT systems, a dedicated solid-state phantom incorporating {sup 68}Ge/{sup 68}Ga filled spheres was developed. To iteratively determine and represent such point spread functions, exponential density functions in combination with a Gaussian distribution were introduced. Furthermore, simulation of a virtual PET system provided a standard imaging system with clearly defined properties to which the real PET systems were to be matched. A Hann window served as the modulation transfer function for the virtual PET. The Hann's apodization properties suppressed high spatial frequencies above a certain critical frequency, thereby fulfilling the above-mentioned boundary conditions. The determined point spread functions were subsequently used by the novel Transconvolution algorithm to match different PET/CT systems onto the virtual PET system. Finally, the theoretically elaborated Transconvolution method was validated transforming phantom images acquired on two different PET systems to nearly identical data sets, as they would be imaged by the virtual PET system. Results: The proposed Transconvolution method matched different PET/CT-systems for an improved and reproducible determination of a normalized activity concentration. The highest difference in measured activity concentration between the two different PET systems of 18.2% was found in spheres of 2 ml volume. Transconvolution reduced this difference down to 1.6%. In addition to reestablishing comparability the new method with its parameterization of point spread functions allowed a full characterization of imaging properties of the examined tomographs. Conclusions: By matching different tomographs to a virtual standardized imaging system, Transconvolution opens a new comprehensive method for cross calibration in quantitative PET imaging. The use of a virtual PET system restores comparability between data sets from different PET systems by exerting a common, reproducible, and defined partial volume effect.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

A Refined Global Segmentation of X-Ray CT Images for Multi-phase Geomaterials

X-ray computed tomography images of three-phase silica sand and glass bead specimens are analyzed and used to evaluate the segmentation performances of Otsu-, and recursion-based multilevel algorithms. A global image segmentation technique that combines iterative and recursive algorithms, namely a refined statistics-based global segmentation is proposed for segmenting multi-phase granular geomaterials. The performance of the proposed algorithm is tested by segmenting partially saturated silica sand and glass bead specimens. For the tested silica sand specimen, the refined statistics method estimated void ratio and degree of saturation were 0.67 and 39.35%. The estimates for the glass bead specimen yielded 0.64 and 43.49%, respectively. The true void ratio (0.66) and degree of saturation (37.71%) were determined with a user-controlled Image processing software package—Image-Pro. It was found that the proposed method estimated the void ratio and the degree of saturation with 1.52 and 4.35 percent errors for the silica sand and with 15.63 and 0.34 percent errors for the glass bead, respectively. The computational time of the proposed method was found to be shorter than other methods considered. Overall, it is concluded that the proposed technique performed better in segmenting three-phase granular geomaterials.

42 ENGINEERING↗

TEA: A CODE CALCULATING THERMOCHEMICAL EQUILIBRIUM ABUNDANCES

We present an open-source Thermochemical Equilibrium Abundances (TEA) code that calculates the abundances of gaseous molecular species. The code is based on the methodology of White et al. and Eriksson. It applies Gibbs free-energy minimization using an iterative, Lagrangian optimization scheme. Given elemental abundances, TEA calculates molecular abundances for a particular temperature and pressure or a list of temperature–pressure pairs. We tested the code against the method of Burrows and Sharp, the free thermochemical equilibrium code Chemical Equilibrium with Applications (CEA), and the example given by Burrows and Sharp. Using their thermodynamic data, TEA reproduces their final abundances, but with higher precision. We also applied the TEA abundance calculations to models of several hot-Jupiter exoplanets, producing expected results. TEA is written in Python in a modular format. There is a start guide, a user manual, and a code document in addition to this theory paper. TEA is available under a reproducible-research, open-source license via https://github.com/dzesmin/TEA.

79 ASTRONOMY AND ASTROPHYSICS↗

SU-F-18C-02: Evaluations of the Noise Power Spectrum of a CT Iterative Reconstruction Technique for Radiation Therapy

Purpose: To quantitatively assess the noise power spectrum (NPS) of the new, commercially released CT iterative reconstruction technique, iDose{sup 4} from Philips, to compare it with filtered back-projection techniques (FBP), and to provide clinical practice suggestions for radiation therapy. Methods: A uniform phantom was CT imaged with 120kVp tube potential over a range of mAs (250-3333). The image sets were reconstructed using two reconstruction algorithms (FBP and iDose{sup 4} with noise reduction levels 1, 3, and 6) and three reconstruction filters (standard B, smooth A, and sharp C), after which NPS variations were analyzed and compared on region of interest (ROI) sizes (16×16 to 128×128 pixels), ROI radii (0–65 mm), reconstruction algorithms, reconstruction filters, and mAs. Results: The NPS magnitude and shape depended considerably on ROI size and location for both reconstruction algorithms. Regional noise variance became more stationary as ROI size decreased, minimizing NPS artifacts. The optimal 32×32-pixel ROI size balanced the trade-off between stationary noise and adequate sampling. NPS artifacts were greatest at the center of reconstruction space and decreased with increasing ROI distance from the center. The optimal ROI position was located near the phantom's radial midpoint (∼40mm). For sharper filters, the NPS magnitude and the maximum magnitude frequency increased. Higher dose scans yielded lower NPS magnitudes for both reconstruction algorithms and all filters. Compared to FBP, the iDose{sup 4} algorithm reduced the NPS magnitude while preferentially reducing noise at mid-range spatial frequencies, altering noise texture. This reduction was more significant with increasing iDose{sup 4} noise reduction level. Conclusion: Compared to pixel standard deviation, NPS has greater clinical potential for task-based image quality assessment, describing both the magnitude and spatial frequency characteristics of image noise. While iDose{sup 4} reduces the NPS magnitude more dramatically than FBP, further studies are needed to assess the impacts of noise texture alteration on its clinical usage.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

A computational model to generate simulated three-dimensional breast masses

Purpose: To develop algorithms for creating realistic three-dimensional (3D) simulated breast masses and embedding them within actual clinical mammograms. The proposed techniques yield high-resolution simulated breast masses having randomized shapes, with user-defined mass type, size, location, and shape characteristics. Methods: The authors describe a method of producing 3D digital simulations of breast masses and a technique for embedding these simulated masses within actual digitized mammograms. Simulated 3D breast masses were generated by using a modified stochastic Gaussian random sphere model to generate a central tumor mass, and an iterative fractal branching algorithm to add complex spicule structures. The simulated masses were embedded within actual digitized mammograms. The authors evaluated the realism of the resulting hybrid phantoms by generating corresponding left- and right-breast image pairs, consisting of one breast image containing a real mass, and the opposite breast image of the same patient containing a similar simulated mass. The authors then used computer-aided diagnosis (CAD) methods and expert radiologist readers to determine whether significant differences can be observed between the real and hybrid images. Results: The authors found no statistically significant difference between the CAD features obtained from the real and simulated images of masses with either spiculated or nonspiculated margins. Likewise, the authors found that expert human readers performed very poorly in discriminating their hybrid images from real mammograms. Conclusions: The authors’ proposed method permits the realistic simulation of 3D breast masses having user-defined characteristics, enabling the creation of a large set of hybrid breast images containing a well-characterized mass, embedded within real breast background. The computational nature of the model makes it suitable for detectability studies, evaluation of computer aided diagnosis algorithms, and teaching purposes.

60 APPLIED LIFE SCIENCES↗

SU-F-18C-06: Prospective Patient Evaluation of Iterative Reconstruction in Radiation Oncology

Purpose: This work incorporates iterative reconstruction (IR) into a dose reduction study to characterize image quality metrics, delineation, and dosimetric assessment, with the goal of reducing imaging dose in Radiation Oncology. Methods: Three-dimensional noise power spectrum (NPS) analysis characterized noise magnitude/texture (120 kVp, 50–200 mAs, IR levels 1–6 yielding noise reduction of 0.89–0.55 compared to filtered backprojection (FBP)). Task-specific Modulation Transfer Functions (MTFtask) were characterized across varied subject contrasts. A prospective dose reduction study (500 to 150 mAs) was conducted for 12 patients (43 inter-fraction CTs) for high-dose rate brachytherapy. Three physicians performed qualitative image assessment between full-dose FBP (FD-FBP, 500 mAs), low-dose FBP (LD-FBP, 150–250 mAs), and low-dose IRL5-6 (LD-IR) scans for image noise, cuff/bladder interface detectability, spatial resolution, texture, and segmentation confidence. Comparisons between LD-FBP and LD-IR were conducted for the following metrics: delineation (bladder and rectum evaluated via overlap indices (OI) and Dice similarity coefficients (DSC)), noise, boundary changes, dose calculation, and digitally reconstructed radiographs (DRRs). Results: NPS showed ∼50% reduction in noise magnitude and ∼0.1 1/mm spatial frequency shift with IRL6. The largest MTFtask decrease between FBP and IR was 0.08 A.U. Qualitative patient image evaluation revealed LD-IR was equivalent or slightly worse than FD-FBP, and superior to LD-FBP for all metrics except low contrast interface and texture. The largest CT number discrepancy from FBP occurred at a bone/tissue interface using IRL6 (−1.2 ± 4.9 HU (range: −17.6 – 12.5 HU)). No significant contour differences (OIs and DSCs = 0.85 – 0.95) and dose calculation discrepancy (<0.02%) were observed. DRRs preserved anatomical detail and demonstrated <2% difference in intensity between LD-FBP and LD-IRL6. Conclusion: While phantom analysis showed slight noise texture differences with IR, patient results revealed that image quality, contouring ability, and dosimetric parameters were not adversely affected, thus support integrating IR into treatment planning. Research supported in part by a grant from Philips HealthCare.

60 APPLIED LIFE SCIENCES↗

Iterative structure of finite loop integrals

In this paper we develop further and refine the method of differential equations for computing Feynman integrals. In particular, we show that an additional iterative structure emerges for finite loop integrals. As a concrete non-trivial example we study planar master integrals of light-by-light scattering to three loops, and derive analytic results for all values of the Mandelstam variables s and t and the mass m. We start with a recent proposal for defining a basis of loop integrals having uniform transcendental weight properties and use this approach to compute all planar two-loop master integrals in dimensional regularization. We then show how this approach can be further simplified when computing finite loop integrals. This allows us to discuss precisely the subset of integrals that are relevant to the problem. We find that this leads to a block triangular structure of the differential equations, where the blocks correspond to integrals of different weight. We explain how this block triangular form is found in an algorithmic way. Another advantage of working in four dimensions is that integrals of different loop orders are interconnected and can be seamlessly discussed within the same formalism. We use this method to compute all finite master integrals needed up to three loops. Finally, we remark that all integrals have simple Mandelstam representations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Results from the last DD and DT JET campaigns in the framework of the EUROfusion Tokamak Exploitation Work Package activity

JET, the only tokamak capable of operating with deuterium–tritium (D–T) fuel (since TFTR was shutdown in 1999), has provided essential experimental data to support ITER and DEMO design and operation. Within the EUROfusion Tokamak Exploitation Work Package, JET completed its final campaigns (2022–2023), culminating in the third D–T campaign (DTE3). These experiments addressed key challenges in plasma scenarios, exhaust control, and tritium management under reactor-relevant conditions. Significant progress was achieved in demonstrating ITER-like integrated scenarios with impurity seeding, achieving partial divertor detachment and high confinement ($H_{98}(y,2)$ ≈ 0.85) at 3 MA in D–T plasmas. Advanced exhaust regimes such as quasi-continuous exhaust (QCE) and X-point radiator (XPR) were successfully achieved first in D–D and then extended to D–T operation, confirming their relevance for mixed isotope operation. Operational milestones included a new world record of 69 MJ fusion energy in tritium-rich hybrid plasmas and long-pulse H-mode operation up to 60 s, contributing with unique data to the CICLOP database. Physics studies focused on peeling-limited pedestals in support of ITER and improved understanding of edge stability and impurity screening in metallic environments. Extensive usage of the shattered pellet injector (SPI) on JET provided critical information for the design of the ITER disruption mitigation system (DMS). Real-time control systems for D/T ratio control and plasma exhaust were deployed and demonstrated in D–D and D–T, while energetic particle physics investigations unfolded the role of fast ions in turbulence suppression mechanisms. Comprehensive tritium retention studies using gas balance method, post-mortem analysis, and ITER-relevant laser induced desorption spectroscopy (LIDS) diagnostics provided essential input for tritium accountancy strategies. These results are validating the ITER operational concepts, inform DEMO design, and deliver critical experience in nuclear operation and scenario integration.

disruptions↗

Magnetic resonance imaging-targeted, 3D transrectal ultrasound-guided fusion biopsy for prostate cancer: Quantifying the impact of needle delivery error on diagnosis

Purpose: Magnetic resonance imaging (MRI)-targeted, 3D transrectal ultrasound (TRUS)-guided “fusion” prostate biopsy intends to reduce the ∼23% false negative rate of clinical two-dimensional TRUS-guided sextant biopsy. Although it has been reported to double the positive yield, MRI-targeted biopsies continue to yield false negatives. Therefore, the authors propose to investigate how biopsy system needle delivery error affects the probability of sampling each tumor, by accounting for uncertainties due to guidance system error, image registration error, and irregular tumor shapes. Methods: T2-weighted, dynamic contrast-enhanced T1-weighted, and diffusion-weighted prostate MRI and 3D TRUS images were obtained from 49 patients. A radiologist and radiology resident contoured 81 suspicious regions, yielding 3D tumor surfaces that were registered to the 3D TRUS images using an iterative closest point prostate surface-based method to yield 3D binary images of the suspicious regions in the TRUS context. The probabilityP of obtaining a sample of tumor tissue in one biopsy core was calculated by integrating a 3D Gaussian distribution over each suspicious region domain. Next, the authors performed an exhaustive search to determine the maximum root mean squared error (RMSE, in mm) of a biopsy system that gives P ≥ 95% for each tumor sample, and then repeated this procedure for equal-volume spheres corresponding to each tumor sample. Finally, the authors investigated the effect of probe-axis-direction error on measured tumor burden by studying the relationship between the error and estimated percentage of core involvement. Results: Given a 3.5 mm RMSE for contemporary fusion biopsy systems,P ≥ 95% for 21 out of 81 tumors. The authors determined that for a biopsy system with 3.5 mm RMSE, one cannot expect to sample tumors of approximately 1 cm{sup 3} or smaller with 95% probability with only one biopsy core. The predicted maximum RMSE giving P ≥ 95% for each tumor was consistently greater when using spherical tumor shapes as opposed to no shape assumption. However, an assumption of spherical tumor shape for RMSE = 3.5 mm led to a mean overestimation of tumor sampling probabilities of 3%, implying that assuming spherical tumor shape may be reasonable for many prostate tumors. The authors also determined that a biopsy system would need to have a RMS needle delivery error of no more than 1.6 mm in order to sample 95% of tumors with one core. The authors’ experiments also indicated that the effect of axial-direction error on the measured tumor burden was mitigated by the 18 mm core length at 3.5 mm RMSE. Conclusions: For biopsy systems with RMSE ≥ 3.5 mm, more than one biopsy core must be taken from the majority of tumors to achieveP ≥ 95%. These observations support the authors’ perspective that some tumors of clinically significant sizes may require more than one biopsy attempt in order to be sampled during the first biopsy session. This motivates the authors’ ongoing development of an approach to optimize biopsy plans with the aim of achieving a desired probability of obtaining a sample from each tumor, while minimizing the number of biopsies. Optimized planning of within-tumor targets for MRI-3D TRUS fusion biopsy could support earlier diagnosis of prostate cancer while it remains localized to the gland and curable.

60 APPLIED LIFE SCIENCES↗

SU-E-T-377: Inaccurate Positioning Might Introduce Significant MapCheck Calibration Error in Flatten Filter Free Beams

Purpose: This study investigates the calibration error of detector sensitivity for MapCheck due to inaccurate positioning of the device, which is not taken into account by the current commercial iterative calibration algorithm. We hypothesize the calibration is more vulnerable to the positioning error for the flatten filter free (FFF) beams than the conventional flatten filter flattened beams. Methods: MapCheck2 was calibrated with 10MV conventional and FFF beams, with careful alignment and with 1cm positioning error during calibration, respectively. Open fields of 37cmx37cm were delivered to gauge the impact of resultant calibration errors. The local calibration error was modeled as a detector independent multiplication factor, with which propagation error was estimated with positioning error from 1mm to 1cm. The calibrated sensitivities, without positioning error, were compared between the conventional and FFF beams to evaluate the dependence on the beam type. Results: The 1cm positioning error leads to 0.39% and 5.24% local calibration error in the conventional and FFF beams respectively. After propagating to the edges of MapCheck, the calibration errors become 6.5% and 57.7%, respectively. The propagation error increases almost linearly with respect to the positioning error. The difference of sensitivities between the conventional and FFF beams was small (0.11 ± 0.49%). Conclusion: The results demonstrate that the positioning error is not handled by the current commercial calibration algorithm of MapCheck. Particularly, the calibration errors for the FFF beams are ~9 times greater than those for the conventional beams with identical positioning error, and a small 1mm positioning error might lead to up to 8% calibration error. Since the sensitivities are only slightly dependent of the beam type and the conventional beam is less affected by the positioning error, it is advisable to cross-check the sensitivities between the conventional and FFF beams to detect potential calibration errors due to inaccurate positioning. This work was partially supported by a DOD Grant No.; DOD W81XWH1010862.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

On the Degradation of the Effectiveness of Nonlinear Diffusion Acceleration with Parallel Block Jacobi Splitting

MOOSE's radiation transport module Rattlesnake comprises a first order S N solver that can be accelerated with a flexible Nonlinear Diffusion Acceleration. At each NDA iteration, the streaming and collision operator of the S{sub N} equations are (approximately) inverted using a transport sweep. When executed on multiple processors parallel block Jacobi (PBJ) splitting is utilized lagging the processor sub-domain's incoming angular fluxes making the implemented method asynchronous, i.e. the convergence properties of NDA become dependent on the number of concurrent tasks and details of the partitioning. Within this work, we study the NDA convergence properties for the two-dimensional C5G7 benchmark problem PBJ with p = 1, 2, 4, 8, 12, 16, 24, 32, 48, 60, 72, 96 and 144 concurrent tasks. Rosa studied the convergence properties of PBJ splitting methods with and without transport synthetic acceleration (TSA) in slab geometry and two-dimensional Cartesian geometry, respectively. Rosa's iteration scheme lags both the incoming angular fluxes and the scattering source making it very similar to the method described here. Rosa found by means of Fourier analysis that convergence of unaccelerated PBJ can degrade for optically thin subdomains, i.e. for a large number of processors given a fixed domain size. Depending on the choice of parameters application of TSA can lead to an effective algorithm. In contrast to Rosa's work, this work focuses on PBJ splitting for NDA accelerated solution of the multigroup eigenvalue problem. Later, Zerr and Anistratov used their integral transport matrix method in conjunction with PBJ. This iteration scheme is different as it does not lag the scattering source. Nevertheless, Fourier analysis with Diamond Difference spatial discretization showed that the method degrades with increasing the overall size of the spatial domain while keeping the sub-domain size constant. In the case of an infinite medium, the observed spectral radius becomes unity. These references establish the iterative performance of PBJ for one-group fixed source problems discretized on rectangular cells, but for the Rattlesnake first order NDA method, an emphasis lies on multigroup eigenvalue problems. In this setting, the additional complication arises that the low order equations are not exactly inverted, but only to some iterative criterion. Further, as the low order problem is solved using Jacobian-Free Newton Krylov methods, a suitable preconditioner for the GMRES iterations is required. As the effectiveness of the preconditioners may decrease when more concurrent processes are used, we expect the low order solve to impact the overall effectiveness of the NDA method in parallel execution as well. Therefore, this work focuses on the question of how detrimental the asynchronicity of the high and low order iterative solutions is for the effectiveness of NDA solutions of realistic, unstructured grid, multigroup eigenvalue problems. The iterative convergence properties of Rattlesnake's NDA method for multigroup eigenvalue problems are studied for varying number of concurrent processes. Rattlesnake's NDA method is asynchronous because the high order transport sweep uses PBJ splitting and because the low order solve's preconditioners, algebraic multigrid and additive Schwarz, are asynchronous. We found that up to 144 processes the number of Picard iterations increases by a factor of 2-3 affecting but not destroying NDA's parallel performance for the C5G7 benchmark problem, a representative LWR (light water reactor) configuration. The solution of the NDA low order eigenvalue problem posed greater problems than expected for the solvers currently available in Rattlesnake mainly because of problems to effectively precondition the modified low-order problem. As a matter of fact, the low order problem becomes an advection-diffusion problem. Non-robustness was observed for the AMG preconditioned coarse mesh acceleration for more than 60 concurrent processes, which was fixed by increasing the number of permissible V-cycles per AMG call. For fine mesh acceleration AMG proved to be ineffective and we resorted to ASM. For both AMG and ASM, increasing number of linear iterations per nonlinear are observed when increasing the number of processes, but for ASM this problem appears to be worse. The results from this work also indicate that initial development efforts should be diverted from implementation of a high-order parallel sweeping algorithm to the effective and robust iterative solution of the low order NDA multigroup eigenvalue problem. (authors)

97 MATHEMATICS AND COMPUTING↗

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

ELM mitigation with pellet ELM triggering and implications for PFCs and plasma performance in ITER

The triggering of rapid small edge localized modes (ELMs) by high frequency pellet injection has been proposed as a method to prevent large naturally occurring ELMs that can erode the ITER plasma facing components (PFCs). Deuterium pellet injection has been used to successfully demonstrate the on-demand triggering of edge localized modes (ELMs) at much higher rates and with much smaller intensity than natural ELMs. The proposed hypothesis for the triggering mechanism of ELMs by pellets is the local pressure perturbation resulting from reheating of the pellet cloud that can exceed the local high-n ballooning mode threshold where the pellet is injected. Nonlinear MHD simulations of the pellet ELM triggering show destabilization of high-n ballooning modes by such a local pressure perturbation.A review of the recent pellet ELM triggering results from ASDEX Upgrade (AUG), DIII-D, and JET reveals that a number of uncertainties about this ELM mitigation technique still remain. These include the heat flux impact pattern on the divertor and wall from pellet triggered and natural ELMs, the necessary pellet size and injection location to reliably trigger ELMs, and the level of fueling to be expected from ELM triggering pellets and synergy with larger fueling pellets. The implications of these issues for pellet ELM mitigation in ITER and its impact on the PFCs are presented along with the design features of the pellet injection system for ITER.

Baylor, Larry↗

A constrained, total-variation minimization algorithm for low-intensity x-ray CT

Purpose: The authors developed an iterative image-reconstruction algorithm for application to low-intensity computed tomography projection data, which is based on constrained, total-variation (TV) minimization. The algorithm design focuses on recovering structure on length scales comparable to a detector bin width. Methods: Recovering the resolution on the scale of a detector bin requires that pixel size be much smaller than the bin width. The resulting image array contains many more pixels than data, and this undersampling is overcome with a combination of Fourier upsampling of each projection and the use of constrained, TV minimization, as suggested by compressive sensing. The presented pseudocode for solving constrained, TV minimization is designed to yield an accurate solution to this optimization problem within 100 iterations. Results: The proposed image-reconstruction algorithm is applied to a low-intensity scan of a rabbit with a thin wire to test the resolution. The proposed algorithm is compared to filtered backprojection (FBP). Conclusions: The algorithm may have some advantage over FBP in that the resulting noise level is lowered at equivalent contrast levels of the wire.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Fluid simulations with atomistic resolution: a hybrid multiscale method with field-wise coupling

We present a new hybrid method for simulating dense fluid systems that exhibit multiscale behaviour, in particular, systems in which a Navier–Stokes model may not be valid in parts of the computational domain. We apply molecular dynamics as a local microscopic refinement for correcting the Navier–Stokes constitutive approximation in the bulk of the domain, as well as providing a direct measurement of velocity slip at bounding surfaces. Our hybrid approach differs from existing techniques, such as the heterogeneous multiscale method (HMM), in some fundamental respects. In our method, the individual molecular solvers, which provide information to the macro model, are not coupled with the continuum grid at nodes (i.e. point-wise coupling), instead coupling occurs over distributed heterogeneous fields (here referred to as field-wise coupling). This affords two major advantages. Whereas point-wise coupled HMM is limited to regions of flow that are highly scale-separated in all spatial directions (i.e. where the state of non-equilibrium in the fluid can be adequately described by a single strain tensor and temperature gradient vector), our field-wise coupled HMM has no such limitations and so can be applied to flows with arbitrarily-varying degrees of scale separation (e.g. flow from a large reservoir into a nano-channel). The second major advantage is that the position of molecular elements does not need to be collocated with nodes of the continuum grid, which means that the resolution of the microscopic correction can be adjusted independently of the resolution of the continuum model. This in turn means the computational cost and accuracy of the molecular correction can be independently controlled and optimised. The macroscopic constraints on the individual molecular solvers are artificial body-force distributions, used in conjunction with standard periodicity. We test our hybrid method on the Poiseuille flow problem for both Newtonian (Lennard-Jones) and non-Newtonian (FENE) fluids. The multiscale results are validated with expensive full-scale molecular dynamics simulations of the same case. Very close agreement is obtained for all cases, with as few as two micro elements required to accurately capture both the Newtonian and non-Newtonian flowfields. Our multiscale method converges very quickly (within 3–4 iterations) and is an order of magnitude more computationally efficient than the full-scale simulation.

97 MATHEMATICS AND COMPUTING↗