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NASA NTRS2020

Motivations and Preliminary Design for Mid-Air Deployment of a Science Rotorcraft on Mars

Mid-Air Deployment (MAD) of a rotorcraft during Entry, Descent and Landing (EDL) on Mars eliminates the need to carry a propulsion or airbag landing system. This reduces the total mass inside the aeroshell by more than 100 kg, aeroshell complexity, and likely the risk and cost associated to the mission. Moreover, the lighter entry mass enables landing in the Martian highlands, at elevations inaccessible to current EDL technologies. This paper proposes a novel MAD concept for a Mars helicopter. We suggest a minimum science payload package to perform relevant science in the highlands. A variant of the Ingenuity helicopter is proposed to provide increased deceleration during MAD, and enough lift to fly the science payload in the highlands. We show in simulation that the lighter aeroshell results in lower terminal velocity (30 m/s) at the end of the parachute phase of the EDL, and at higher altitudes than other approaches. After discussing the aerodynamics, controls, guidance and mechanical challenges associated to deploying at such speed, we propose a backshell architecture that addresses them to release the helicopter in the safest conditions. Finally, we implemented the helicopter model and aerodynamic descent perturbations in the JPL Dynamics and Real-Time Simulation (DARTS) framework. Preliminary performance evaluation indicate landing and helicopter operations can be achieved up to +5 km MOLA.

Rapin, William↗

DOE OSTI2018

Structural basis of the cystein protease inhibitor Clonorchis sinensis Stefin-1

Highlights: • Clonorchis sinensis Stefin-1 has known as a host immune modulator. • The first crystal structure of CsStefin-1 was determined by the MAD method. • CsStefin-1 inhibited CsCF-8 cysteine protease activity. • A molecular docking model of CsStefin-1 and CsCF-8 was developed. • The CsStefin-1 was physically bound to CsCF-8 with an apparent K{sub D} value. Cystein protease plays a critical role as a virulence factor in the development and progression of various diseases. Cystatin is a superfamily of cysteine protease inhibitors that participates in various physiological and pathological processes. The cysteine protease inhibitor CsStein-1 isolated from Clonorchis sinensis belongs to the type 1 stefin of cystatins. This inhibitor regulates the activity and processing of CsCF (Cathepsin F of Clonorchis sienesis), which plays an important role in parasite nutrition and host-parasite interaction. CsStefin-1 has also been proposed as a host immune modulator and a participant in the mechanism associated with anti-inflammatory ability. Here, we report the first crystal structure of CsStefin-1 determined by the multi-wavelength anomalous diffraction (MAD) method to 2.3 Å. There are six molecules of CsStefin-1 per asymmetric unit, with a solvent content of 36.5%. The structure of CsStefin-1 is composed of twisted four-stranded antiparallel β-sheets, a central α-helix, and a short α-helix. We also demonstrate that CsStefin-1 binds to CsCF-8 cysteine protease and inhibits its activity. In addition, a molecular docking model of CsStefin-1 and CsCF-8 was developed using homology modeling based on their structures. The structural information regarding CsStefin-1 and molecular insight into its interaction with CsCF-8 are important to understanding their biological function and to design of inhibitors that modulate cysteine protease activity.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Universal correlation for falling film evaporation on a horizontal plain tube

Falling film evaporators are widely used in many industrial sectors, such as desalination, refrigeration & air-conditioning, and chemical processes. The heat transfer correlations suitable for wider operating conditions and various refrigerants are useful for designing falling film evaporators. Although many researchers developed the correlation for their own experimental data, there is a limited universal correlation for falling film evaporators. In addition, the dry-out effects were not considered in the available universal correlations. Here, therefore, this study proposes a new correlation for falling film evaporation on a single horizontal plain tube, which includes nucleate boiling, film evaporation, and dry-out effects. The proposed correlation covers a wider range of operating conditions (Heat flux is of 2.5–168kWm -2 , and film Reynolds number is up to 3500), various refrigerants (R134a, R245fa, R1234ze(E), R123, R32, R410A, R290, and R600a), and the large number of experimental data (1101 data in total). The proposed correlation is validated against the available standard correlation with regard to mean absolute deviation (MAD) and R 2 values. The MAD of the new correlation is about 10%, respectively, which is the lowest among other correlations. Similarly, the R 2 showed a value of 0.92, which is the highest compared to the existing correlations. A simplified correlation is also proposed.

42 ENGINEERING↗

DOE OSTI2022

Spectroscopic camera analysis of the roles of molecularly assisted reaction chains during detachment in JET L-mode plasmas

The roles of the molecularly assisted ionization (MAI), recombination (MAR) and dissociation (MAD) reaction chains with respect to the purely atomic ionization and recombination processes were studied experimentally during detachment in low-confinement mode (L-mode) plasmas in JET with the help of experimentally inferred divertor plasma and neutral conditions, extracted previously from filtered camera observations of deuterium Balmer emission, and the reaction coefficients provided by the ADAS, AMJUEL and H2VIBR atomic and molecular databases. The direct contribution of MAI and MAR in the outer divertor particle balance was found to be inferior to the electron–atom ionization (EAI) and electron–ion recombination (EIR). Near the outer strike point, a strong atom source due to the D$^+_2$ -driven MAD was, however, observed to correlate with the onset of detachment at outer strike point temperatures of T e,osp = 0.9 –2.0 eV via increased plasma-neutral interactions before the increasing dominance of EIR at T e,osp < 0.9 eV, followed by increasing degree of detachment. The analysis was supported by predictions from EDGE2D-EIRENE simulations which were in qualitative agreement with the experimental observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Hydrogen Activation by Silica Supported Metal Ion Catalysts: Catalytic Properties of Metals and Performance of DFT Functionals

Single-site heterogeneous catalysts (SSHC) have received increasing attention due to their well-defined active sites and potentially high specific activity. Detailed computational studies were carried out on a set of potential SSHC’s, i.e., silica-supported metal ions, to investigate the reactivity of these catalysts with H2 as well as to evaluate the performance of density functional theory (DFT) methods in conjunction with triple-ζ quality basis sets (i.e., cc-pVTZ) on reaction energetics. The ions considered include 4d and 5d metals as well as several post-transition metal ions. A representative cluster model of silica is used to calculate reaction free energies of the metal hydride formation that results from the heterolytic cleavage of H2 on the M–O bond. The hydride formation free energy is previously shown to be strongly correlated with the catalytic activity of such catalysts for alkene hydrogenation. ONIOM calculations (CCSD(T)//MP2) are used to assess the accuracy and reliability of the MP2 results and it is found that MP2 is a suitable level of theory for gauging the performance of DFT functionals. The performance of various DFT functionals is assessed relative to MP2 results and it is found that the wB97xd and PBE0 functionals have the lowest standard deviation (STD) value while the MN12SX and PBE functionals have the lowest mean absolute deviation (MAD) values. The B3LYP functional is shown to have similar MAD and STD values as the top performing functionals. Potential active SSHC’s for exergonic hydrogen activation predicted in this study include mostly late and post transition metal ions, i.e., Au3+, Pd2+, Pt4+, Pd4+, Ir4+, Hg2+, Rh3+, Pb4+, Tl3+, In3+, Ir3+, Os4+, Cd2+, Ru2+, and Ga3+. This study provides important guidance to future computational studies of such catalyst systems.

Plascencia, Cesar↗

DOE OSTI2019

Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra Using a Multiresolution Approach

Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies on one of two approaches: conceptually more complex but computationally efficient projector augmented wave based approaches or more straightforward but computationally more intensive all electron (AE) based approaches. In this work we present an alternative method, which aims to find a middle ground between the two. Specifically, we have implemented an approach in the multiwavelet MADNESS molecular DFT code that permits a combination of atoms treated at the AE and pseudopotential (PSP) level. Atoms for which one wishes to calculate the core edges are thus treated at an AE level, while the remainder can be treated at the PSP level. This is made possible thanks to the multiresolution approach of MADNESS, which permits accurate and efficient calculations at both the AE and PSP level. Through examples of a small molecule and a carbon nanotube, this study demonstrates the potential applications of our approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

The role of decomposition reactions in assessing first-principles predictions of solid stability

Abstract The performance of density functional theory approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, Δ H f . However, a compound competes thermodynamically with both other compounds and their constituent elemental forms, and thus, the enthalpies of the decomposition reactions to these competing phases, Δ H d , determine thermodynamic stability. We evaluated the phase diagrams for 56,791 compounds to classify decomposition reactions into three types: 1. those that produce elemental phases, 2. those that produce compounds, and 3. those that produce both. This analysis shows that the decomposition into elemental forms is rarely the competing reaction that determines compound stability and that approximately two-thirds of decomposition reactions involve no elemental phases. Using experimentally reported formation enthalpies for 1012 solid compounds, we assess the accuracy of the generalized gradient approximation (GGA) (PBE) and meta-GGA (SCAN) density functionals for predicting compound stability. For 646 decomposition reactions that are not trivially the formation reaction, PBE (mean absolute difference between theory and experiment (MAD) = 70 meV/atom) and SCAN (MAD = 59 meV/atom) perform similarly, and commonly employed correction schemes using fitted elemental reference energies make only a negligible improvement (~2 meV/atom). Furthermore, for 231 reactions involving only compounds (Type 2), the agreement between SCAN, PBE, and experiment is within ~35 meV/atom and is thus comparable to the magnitude of experimental uncertainty.

36 MATERIALS SCIENCE↗

DOE OSTI2013

THE NEWLY DISCOVERED PULSATING LOW-MASS WHITE DWARFS: AN EXTENSION OF THE ZZ CETI INSTABILITY STRIP

In light of the exciting discovery of g-mode pulsations in extremely low-mass, He-core DA white dwarfs, we report on the results of a detailed stability survey aimed at explaining the existence of these new pulsators as well as their location in the spectroscopic Hertzsprung-Russell diagram. To this aim, we calculated some 28 evolutionary sequences of DA models with various masses and chemical layering. These models are characterized by the so-called ML2/{alpha} = 1.0 convective efficiency and take into account the important feedback effect of convection on the atmospheric structure. We pulsated the models with the nonadiabatic code MAD, which incorporates a detailed treatment of time-dependent convection. On the other hand, given the failure of all nonadiabatic codes, including MAD, to account properly for the red edge of the strip, we resurrect the idea that the red edge is due to energy leakage through the atmosphere. We thus estimated the location of that edge by requiring that the thermal timescale in the driving region-located at the base of the H convection zone-be equal to the critical period beyond which l = 1 g-modes cease to exist. Using this approach, we find that our theoretical ZZ Ceti instability strip accounts remarkably well for the boundaries of the empirical strip, including the low-gravity, low-temperature regime where the three new pulsators are found. We also account for the relatively long periods observed in these stars, and thus conclude that they are true ZZ Ceti stars, but with low masses.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

FAST VARIABILITY AND MILLIMETER/IR FLARES IN GRMHD MODELS OF Sgr A* FROM STRONG-FIELD GRAVITATIONAL LENSING

We explore the variability properties of long, high-cadence general relativistic magnetohydrodynamic (GRMHD) simulations across the electromagnetic spectrum using an efficient, GPU-based radiative transfer algorithm. We focus on both standard and normal evolution (SANE) and magnetically arrested disk (MAD) simulations with parameters that successfully reproduce the time-averaged spectral properties of Sgr A* and the size of its image at 1.3 mm. We find that the SANE models produce short-timescale variability with amplitudes and power spectra that closely resemble those inferred observationally. In contrast, MAD models generate only slow variability at lower flux levels. Neither set of models shows any X-ray flares, which most likely indicates that additional physics, such as particle acceleration mechanisms, need to be incorporated into the GRMHD simulations to account for them. The SANE models show strong, short-lived millimeter/infrared (IR) flares, with short (≲1 hr) time lags between the millimeter and IR wavelengths, that arise from the combination of short-lived magnetic flux tubes and strong-field gravitational lensing near the horizon. Such events provide a natural explanation for the observed IR flares with no X-ray counterparts.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

RECONCILING MODELS OF LUMINOUS BLAZARS WITH MAGNETIC FLUXES DETERMINED BY RADIO CORE-SHIFT MEASUREMENTS

Estimates of magnetic field strength in relativistic jets of active galactic nuclei, obtained by measuring the frequency-dependent radio core location, imply that the total magnetic fluxes in those jets are consistent with the predictions of the magnetically arrested disk (MAD) scenario of jet formation. On the other hand, the magnetic field strength determines the luminosity of the synchrotron radiation, which forms the low-energy bump of the observed blazar spectral energy distribution (SED). The SEDs of the most powerful blazars are strongly dominated by the high-energy bump, which is most likely due to the external radiation Compton mechanism. This high Compton dominance may be difficult to reconcile with the MAD scenario, unless (1) the geometry of external radiation sources (broad-line region, hot-dust torus) is quasi-spherical rather than flat, or (2) most gamma-ray radiation is produced in jet regions of low magnetization, e.g., in magnetic reconnection layers or in fast jet spines.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Emulation of seismic-phase traveltimes with machine learning

SUMMARY We present a machine learning (ML) method for emulating seismic-phase traveltimes that are computed using a global-scale 3-D earth model and physics-based ray tracing. Accurate traveltime predictions based on 3-D earth models are known to reduce the bias of event location estimates, increase our ability to assign phase labels to seismic detections and associate detections to events. However, practical use of 3-D models is challenged by slow computational speed and the unwieldiness of pre-computed lookup tables that are often large and have prescribed computational grids. In this work, we train a ML emulator using pre-computed traveltimes, resulting in a compact and computationally fast way to approximate traveltimes that are based on a 3-D earth model. Our model is trained using approximately 850 million P-wave traveltimes that are based on the global LLNL-G3D-JPS model, which was developed for more accurate event location. The training-set consists of traveltimes between 10 393 global seismic stations and randomly sampled event locations that provide a prescribed, distance-dependent geographic sample density for each station. Prediction accuracy is dependent on event-station distance and whether the station was included in the training set. For stations included in the training set the mean absolute deviation (MAD) of the difference between traveltimes computed using ray tracing through the 3-D model and the ML emulator for local, regional, and teleseismic distances are 0.090, 0.125 and 0.121 s, respectively. For tested station locations not included in the training set, MAD values for the three distance ranges increase to 0.173, 0.219 and 0.210 s, respectively. Empirical traveltime residuals for a global reference data are indistinguishable when ML emulation or the 3-D model is used to compute traveltimes. This result holds regardless of whether the recording station is used in ML training or not.

58 GEOSCIENCES↗

DOE OSTI2021

Radiation GRMHD simulations of M87: funnel properties and prospects for gap acceleration

Here, we use the public code EBHLIGHT to carry out 3D radiative general relativistic magnetohydrodynamics (GRMHD) simulations of accretion on to the supermassive black hole in M87. The simulations self-consistently evolve a frequency-dependent Monte Carlo description of the radiation field produced by the accretion flow. We explore two limits of accumulated magnetic flux at the black hole (SANE and MAD), each coupled to several subgrid prescriptions for electron heating that are motivated by models of turbulence and magnetic reconnection. We present convergence studies for the radiation field and study its properties. We find that the near-horizon photon energy density is an order of magnitude higher than is predicted by simple isotropic estimates from the observed luminosity. The radially dependent photon momentum distribution is anisotropic and can be modeled by a set of point-sources near the equatorial plane. We draw properties of the radiation and magnetic field from the simulation and feed them into an analytic model of gap acceleration to estimate the very high energy (VHE) γ-ray luminosity from the magnetized jet funnel, assuming that a gap is able to form. We find luminosities of $\rm \sim 10^{41} \, erg \, s^{-1}$ for MAD models and $\rm \sim 2\times 10^{40} \, erg \, s^{-1}$ for SANE models, which are comparable to measurements of M87’s VHE flares. The time-dependence seen in our calculations is insufficient to explain the flaring behaviour. Our results provide a step towards bridging theoretical models of near-horizon properties seen in black hole images with the VHE activity of M87.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

pop-cosmos : redshifts and physical properties of KiDS-1000 galaxies

ABSTRACT Principled Bayesian inference of galaxy properties has not previously been performed for wide-area weak-lensing surveys with millions of sources. We address this gap by applying the pop-cosmos generative model to perform spectral energy distribution (SED) fitting for 4 million KiDS (Kilo-Degree Survey)-1000 galaxies. Calibrated on deep COSMOS2020 photometric data, pop-cosmos specifies a physically motivated prior over the galaxy population up to $z \simeq 6$ in stellar population synthesis (SPS) parameter space. Using the Speculator SPS emulator with GPU (graphics processing unit)-accelerated Markov Chain Monte Carlo sampling, we perform full posterior inference at 8.2 GPU seconds per galaxy, obtaining joint constraints on galaxy redshifts and physical properties. We validate photometric redshifts against $\sim \!185\,\!000$ KiDS galaxies cross-matched to Dark Energy Spectroscopic Instrument Data Release 1 spectroscopic samples, achieving low bias ($2\times 10^{-3}$), scatter ($\sigma _{\mathrm{MAD}}=0.03$), and outlier fraction (3.2 per cent) for the Bright Galaxy Survey, with comparable performance (bias $3\times 10^{-2}$, $\sigma _{\mathrm{MAD}}=0.05$, 1.0 per cent outliers) for luminous red galaxies (LRGs). Within the LRG sample, we identify massive, dusty, star-forming contaminants at $z \simeq 0.4$ satisfying standard colour selections for quenched populations. We infer trends in stellar mass, star formation, metallicity, and dust across five tomographic redshift bins consistent with established scaling relations. Using specific star formation rate constraints, we identify $\sim$7 per cent of KiDS-1000 galaxies as quenched, versus 37 per cent implied by conservative colour cuts. This enables the construction of weak-lensing samples defined by physical properties while mitigating intrinsic alignment systematics and preserving statistical power. Our analysis validates pop-cosmos out of sample, establishing it as a scalable approach for galaxy evolution and cosmological analyses with photometric surveys.

Halder, Anik [Institute of Astronomy and Kavli Ins↗

DOE OSTI2015

Reduced quasifission competition in fusion reactions forming neutron-rich heavy elements

Measurements of mass-angle distributions (MADs) for Cr + W reactions, providing a wide range in the neutron-to-proton ratio of the compound system, (N/Z) CN , have allowed for the dependence of quasifission on the (N/Z) CN to be determined in a model-independent way. Previous experimental and theoretical studies had produced conflicting conclusions. The experimental MADs reveal an increase in contact time and mass evolution of the quasifission fragments with increasing (N/Z) CN , which is indicative of an increase in the fusion probability. The experimental results are in agreement with microscopic time-dependent Hartree-Fock calculations of the quasifission process. Here the experimental and theoretical results favor the use of the most neutron-rich projectiles and targets for the production of heavy and superheavy nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2013

Robust structural analysis of native biological macromolecules from multi-crystal anomalous diffraction data

Anomalous diffraction signals from typical native macromolecules are very weak, frustrating their use in structure determination. Here, native SAD procedures are described for enhancing the signal to noise in anomalous diffraction by using multiple crystals are described. Five applications demonstrate that truly routine structure determination is possible without the need for heavy atoms. Structure determinations for biological macromolecules that have no known structural antecedents typically involve the incorporation of heavier atoms than those found natively in biological molecules. Currently, selenomethionyl proteins analyzed using single- or multi-wavelength anomalous diffraction (SAD or MAD) data predominate for such de novo analyses. Naturally occurring metal ions such as zinc or iron often suffice in MAD or SAD experiments, and sulfur SAD has been an option since it was first demonstrated using crambin 30 years ago; however, SAD analyses of structures containing only light atoms (Z{sub max} ≤ 20) have not been common. Here, robust procedures for enhancing the signal to noise in measurements of anomalous diffraction by combining data collected from several crystals at a lower than usual X-ray energy are described. This multi-crystal native SAD method was applied in five structure determinations, using between five and 13 crystals to determine substructures of between four and 52 anomalous scatterers (Z ≤ 20) and then the full structures ranging from 127 to 1200 ordered residues per asymmetric unit at resolutions from 2.3 to 2.8 Å. Tests were devised to assure that all of the crystals used were statistically equivalent. Elemental identities for Ca, Cl, S, P and Mg were proven by f′′ scattering-factor refinements. The procedures are robust, indicating that truly routine structure determination of typical native macromolecules is realised. Synchrotron beamlines that are optimized for low-energy X-ray diffraction measurements will facilitate such direct structural analysis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

The need for application-based adaptation of deformable image registration

Purpose: To utilize a deformable phantom to objectively evaluate the accuracy of 11 different deformable image registration (DIR) algorithms. Methods: The phantom represents an axial plane of the pelvic anatomy. Urethane plastic serves as the bony anatomy and urethane rubber with three levels of Hounsfield units (HU) is used to represent fat and organs, including the prostate. A plastic insert is placed into the phantom to simulate bladder filling. Nonradiopaque markers reside on the phantom surface. Optical camera images of these markers are used to measure the positions and determine the deformation from the bladder insert. Eleven different DIR algorithms are applied to the full and empty-bladder computed tomography images of the phantom (fixed and moving volumes, respectively) to calculate the deformation. The algorithms include those from MIM Software (MIM) and Velocity Medical Solutions (VEL) and nine different implementations from the deformable image registration and adaptive radiotherapy toolbox for Matlab. These algorithms warp one image to make it similar to another, but must utilize a method for regularization to avoid physically unrealistic deformation scenarios. The mean absolute difference (MAD) between the HUs at the marker locations on one image and the calculated location on the other serves as a metric to evaluate the balance between image similarity and regularization. To demonstrate the effect of regularization on registration accuracy, an additional beta version of MIM was created with a variable smoothness factor that controls the emphasis of the algorithm on regularization. The distance to agreement between the measured and calculated marker deformations is used to compare the overall spatial accuracy of the DIR algorithms. This overall spatial accuracy is also utilized to evaluate the phantom geometry and the ability of the phantom soft-tissue heterogeneity to represent patient data. To evaluate the ability of the DIR algorithms to accurately transfer anatomical contours, the rectum is delineated on both the fixed and moving images. A Dice similarity coefficient is then calculated between the contour on the fixed image and that transferred, via the calculated deformation, from the moving to the fixed image. Results: The phantom possesses sufficient soft-tissue heterogeneity to act as a proxy for patient data. Large discrepancies appear between the algorithms and the measured ground-truth deformation. VEL yields the smallest mean spatial error and a Dice coefficient of 0.90. MIM produces the lowest MAD value and the highest Dice coefficient of 0.96, but creates the largest spatial errors. Increasing the MIM smoothness factor above the default value improves the overall spatial accuracy, but the factor associated with the lowest mean error decreases the Dice coefficient to 0.85. Conclusions: Different applications of DIR require disparate balances between image similarity and regularization. A DIR algorithm that is optimized only for its ability to transfer anatomical contours will yield large deformation errors in homogeneous regions, which is problematic for dose mapping. For this reason, these algorithms must be tested for their overall spatial accuracy. The developed phantom is an objective tool for this purpose.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

Tungsten anode spectral model using interpolating cubic splines: Unfiltered x-ray spectra from 20 kV to 640 kV

Purpose: Monte Carlo methods were used to generate lightly filtered high resolution x-ray spectra spanning from 20 kV to 640 kV. Methods: X-ray spectra were simulated for a conventional tungsten anode. The Monte Carlo N-Particle eXtended radiation transport code (MCNPX 2.6.0) was used to produce 35 spectra over the tube potential range from 20 kV to 640 kV, and cubic spline interpolation procedures were used to create piecewise polynomials characterizing the photon fluence per energy bin as a function of x-ray tube potential. Using these basis spectra and the cubic spline interpolation, 621 spectra were generated at 1 kV intervals from 20 to 640 kV. The tungsten anode spectral model using interpolating cubic splines (TASMICS) produces minimally filtered (0.8 mm Be) x-ray spectra with 1 keV energy resolution. The TASMICS spectra were compared mathematically with other, previously reported spectra. Results: Using pairedt-test analyses, no statistically significant difference (i.e., p > 0.05) was observed between compared spectra over energy bins above 1% of peak bremsstrahlung fluence. For all energy bins, the correlation of determination (R{sup 2}) demonstrated good correlation for all spectral comparisons. The mean overall difference (MOD) and mean absolute difference (MAD) were computed over energy bins (above 1% of peak bremsstrahlung fluence) and over all the kV permutations compared. MOD and MAD comparisons with previously reported spectra were 2.7% and 9.7%, respectively (TASMIP), 0.1% and 12.0%, respectively [R. Birch and M. Marshall, “Computation of bremsstrahlung x-ray spectra and comparison with spectra measured with a Ge(Li) detector,” Phys. Med. Biol. 24, 505–517 (1979)], 0.4% and 8.1%, respectively (Poludniowski), and 0.4% and 8.1%, respectively (AAPM TG 195). The effective energy of TASMICS spectra with 2.5 mm of added Al filtration ranged from 17 keV (at 20 kV) to 138 keV (at 640 kV); with 0.2 mm of added Cu filtration the effective energy was 9 keV at 20 kV and 169 keV at 640 kV. Conclusions: Ranging from 20 kV to 640 kV, 621 x-ray spectra were produced and are available at 1 kV tube potential intervals. The spectra are tabulated at 1 keV intervals. TASMICS spectra were shown to be largely equivalent to published spectral models and are available in spreadsheet format for interested users by emailing the corresponding author (JMB)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

SU-E-J-42: Customized Deformable Image Registration Using Open-Source Software SlicerRT

Purpose: SlicerRT is a flexible platform that allows the user to incorporate the necessary images registration and processing tools to improve clinical workflow. This work validates the accuracy and the versatility of the deformable image registration algorithm of the free open-source software SlicerRT using a deformable physical pelvic phantom versus available commercial image fusion algorithms. Methods: Optical camera images of nonradiopaque markers implanted in an anatomical pelvic phantom were used to measure the ground-truth deformation and evaluate the theoretical deformations for several DIR algorithms. To perform the registration, full and empty bladder computed tomography (CT) images of the phantom were obtained and used as fixed and moving images, respectively. The DIR module, found in SlicerRT, used a B-spline deformable image registration with multiple optimization parameters that allowed customization of the registration including a regularization term that controlled the amount of local voxel displacement. The virtual deformation field at the center of the phantom was obtained and compared to the experimental ground-truth values. The parameters of SlicerRT were then varied to improve spatial accuracy. To quantify image similarity, the mean absolute difference (MAD) parameter using Hounsfield units was calculated. In addition, the Dice coefficient of the contoured rectum was evaluated to validate the strength of the algorithm to transfer anatomical contours. Results: Overall, SlicerRT achieved one of the lowest MAD values across the algorithm spectrum, but slightly smaller mean spatial errors in comparison to MIM software (MIM). On the other hand, SlicerRT created higher mean spatial errors than Velocity Medical Solutions (VEL), although obtaining an improvement on the DICE to 0.91. The large spatial errors were attributed to the poor contrast in the prostate bladder interface of the phantom. Conclusion: Based phantom validation, SlicerRT is capable of achieving comparable DIR accuracy to commercial programs such as MIM and VEL.

60 APPLIED LIFE SCIENCES↗