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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Explicitly correlated coupled-cluster theory with Brueckner orbitals

Brueckner orbitals are the optimal orbitals for use in F12 explicitly correlated coupled-cluster (CC) treatments. A novel approach, Brueckner coupled-cluster doubles with perturbative triples BCCD(T){sub (F12*)} is presented that avoids the expensive re-evaluation of F12 integrals throughout the orbital optimisation and includes a newly derived basis set correction to the Brueckner reference energy. The generalisation of F12 theory to arbitrary non-Hartree–Fock references and to Fock operators that include scalar relativistic effects is also presented. The performance of the new Brueckner F12 method is assessed for a test set of 50 open- and closed-shell reactions and for the ionisation potentials and electron affinities (EAs) of the first-row transition metal atoms. Benchmark basis set limit coupled-cluster singles, doubles and perturbative triples (CCSD(T)) and BCCD(T) values are reported for all energies in the test sets. BCCD(T){sub (F12*)} performs systematically better than CCSD(T)(F12*) for electron affinities where orbital relaxation effects are significant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

TU-E-TOUR-I-00: Exhibit Hall Guided Tours-Dosimters for QC in Diagnostic Imaging (Tuesday)

Tour Leader: Xia Jiang, Ohio State University, Columbus, OH Tour Guides: Xia Jiang, Ohio State University, Columbus, OH Kevin Little, The University of Chicago, Chicago, IL Christina Sammet, Lurie Children’s Hospital of Chicago, Chicago, IL Participating Vendors: IBA PTW - New York Radcal Corporation RTI Electronics, Inc. Exhibit Hall Guided Tours is a new program launching this year at the Annual Meeting. The Guided Tours are designed to enhance the interaction between meeting attendees and exhibitors. This year’s Imaging Guided Tours are organized around the theme of dosimeters for quality control in diagnostic imaging. Tours will begin with an introduction and background given by Dr. Xia Jiang, the Tour Leader. The introduction will cover the types and properties of different radiation dosimeters used for quality assurance in clinical radiology. Attendees will then break into smaller groups, each lead by an AAPM-member Tour Guide. The tour groups will visit the exhibit booths of vendors who provide appropriate dosimeters, and a vendor representative will give a presentation to the group about their particular product(s). The vendor representatives as well as the Tour Guides will be available to answer questions. Outline: Types and properties of radiation detectors and dosimeters Ionization chamber dosimeters Solid state dosimeters Dosimeter calibration: Primary and secondary standards dosimetry laboratories Instruments for measuring tube voltage and exposure time Vendor presentations will likely cover features and innovations of different dosimeter systems, as well as their practical use. Learning Objectives: Understand the types and properties of different instrumentations used for quality control in diagnostic imaging. Understand the process of dosimeter calibration. Gain familiarity with the latest commercial dosimeter systems from different vendors.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

WE-C-TOUR-I-00: Exhibit Hall Guided Tours-Dosimters for QC in Diagnostic Imaging (Wednesday)

Tour Leader: Xia Jiang, Ohio State University, Columbus, OH Tour Guides: Xia Jiang, Ohio State University, Columbus, OH Kevin Little, The University of Chicago, Chicago, IL Adrien Sanchez, University of Chicago, Chicago, IL Participating Vendors: IBA PTW - New York Radcal Corporation RTI Electronics, Inc. Exhibit Hall Guided Tours is a new program launching this year at the Annual Meeting. The Guided Tours are designed to enhance the interaction between meeting attendees and exhibitors. This year’s Imaging Guided Tours are organized around the theme of dosimeters for quality control in diagnostic imaging. Tours will begin with an introduction and background given by Dr. Xia Jiang, the Tour Leader. The introduction will cover the types and properties of different radiation dosimeters used for quality assurance in clinical radiology. Attendees will then break into smaller groups, each lead by an AAPM-member Tour Guide. The tour groups will visit the exhibit booths of vendors who provide appropriate dosimeters, and a vendor representative will give a presentation to the group about their particular product(s). The vendor representatives as well as the Tour Guides will be available to answer questions. Outline: Types and properties of radiation detectors and dosimeters Ionization chamber dosimeters Solid state dosimeters Dosimeter calibration: Primary and secondary standards dosimetry laboratories Instruments for measuring tube voltage and exposure time Vendor presentations will likely cover features and innovations of different dosimeter systems, as well as their practical use. Learning Objectives: Understand the types and properties of different instrumentations used for quality control in diagnostic imaging. Understand the process of dosimeter calibration. Gain familiarity with the latest commercial dosimeter systems from different vendors.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

WE-C-TOUR-I-01: Dosimters for QC in Diagnostic Imaging

Tour Leader: Xia Jiang, Ohio State University, Columbus, OH Tour Guides: Xia Jiang, Ohio State University, Columbus, OH Kevin Little, The University of Chicago, Chicago, IL Adrien Sanchez, University of Chicago, Chicago, IL Participating Vendors: IBA PTW - New York Radcal Corporation RTI Electronics, Inc. Exhibit Hall Guided Tours is a new program launching this year at the Annual Meeting. The Guided Tours are designed to enhance the interaction between meeting attendees and exhibitors. This year’s Imaging Guided Tours are organized around the theme of dosimeters for quality control in diagnostic imaging. Tours will begin with an introduction and background given by Dr. Xia Jiang, the Tour Leader. The introduction will cover the types and properties of different radiation dosimeters used for quality assurance in clinical radiology. Attendees will then break into smaller groups, each lead by an AAPM-member Tour Guide. The tour groups will visit the exhibit booths of vendors who provide appropriate dosimeters, and a vendor representative will give a presentation to the group about their particular product(s). The vendor representatives as well as the Tour Guides will be available to answer questions. Outline: Types and properties of radiation detectors and dosimeters Ionization chamber dosimeters Solid state dosimeters Dosimeter calibration: Primary and secondary standards dosimetry laboratories Instruments for measuring tube voltage and exposure time Vendor presentations will likely cover features and innovations of different dosimeter systems, as well as their practical use. Learning Objectives: Understand the types and properties of different instrumentations used for quality control in diagnostic imaging. Understand the process of dosimeter calibration. Gain familiarity with the latest commercial dosimeter systems from different vendors.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2018

Formation of Wide Streamers during a Subnanosecond Discharge in Atmospheric-Pressure Air

Results are presented from experimental and computational studies of a subnanosecond breakdown of atmospheric-pressure air in a nonuniform electric field. It is shown that the ionization waves (streamers) formed in the prebreakdown stage have a nearly spherical or conical shape. The diameter of the streamer in its widest part is found to increase with increasing voltage and discharge gap length. For a rise time of the voltage pulse of ≈0.5 ns and its amplitude of ≈250 kV, streamers about 8 cm in diameter were observed in a 7-cm-long gap.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Sharp Drop in the Mobility of Holes with a Decrease in Their Two-Dimensional Concentration by an External Voltage in Boron δ-Doped Diamond Layers

It is shown, both analytically and numerically, that the hole mobility in boron δ-doped (i.e., with a thickness on the order of several lattice constants) diamond layers drops with a decrease in their two-dimensional concentration during depletion of the δ-doped layer by an external voltage. This drop is most pronounced for the maximum initial two-dimensional hole concentrations ~ 3 × 10{sup 13} cm{sup –2} (limited from above by the condition for the possibility of their significant reduction without the electrical breakdown of diamond). This is explained by a decrease in the degree of screening of scattering Coulomb potentials of ionized boron atoms and an increase in the scattering efficiency of degenerate holes from these atoms due to a drop in the kinetic energy of holes. The corresponding calculations of the transport scattering cross section of holes are performed beyond the Born approximation (i.e., perturbation theory), which is inapplicable for boron δ-doped diamond layers. The predicted effect can be used to increase the efficiency of source-to-drain current modulation by a gate voltage in diamond field-effect transistors (FETs) with δ-doped conduction channels.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

SU-F-T-478: Effect of Deconvolution in Analysis of Mega Voltage Photon Beam Profiles

Purpose: To study and compare the penumbra of 6 MV and 15 MV photon beam profiles after deconvoluting different volume ionization chambers. Methods: 0.125cc Semi-Flex chamber, Markus Chamber and PTW Farmer chamber were used to measure the in-plane and cross-plane profiles at 5 cm depth for 6 MV and 15 MV photons. The profiles were measured for various field sizes starting from 2×2 cm till 30×30 cm. PTW TBA scan software was used for the measurements and the “deconvolution” functionality in the software was used to remove the volume averaging effect due to finite volume of the chamber along lateral and longitudinal directions for all the ionization chambers. The predicted true profile was compared and the change in penumbra before and after deconvolution was studied. Results: After deconvoluting the penumbra decreased by 1 mm for field sizes ranging from 2 × 2 cm till 20 x20 cm. This is observed for along both lateral and longitudinal directions. However for field sizes from 20 × 20 till 30 ×30 cm the difference in penumbra was around 1.2 till 1.8 mm. This was observed for both 6 MV and 15 MV photon beams. The penumbra was always lesser in the deconvoluted profiles for all the ionization chambers involved in the study. The variation in difference in penumbral values were in the order of 0.1 till 0.3 mm between the deconvoluted profile along lateral and longitudinal directions for all the chambers under study. Deconvolution of the profiles along longitudinal direction for Farmer chamber was not good and is not comparable with other deconvoluted profiles. Conclusion: The results of the deconvoluted profiles for 0.125cc and Markus chamber was comparable and the deconvolution functionality can be used to overcome the volume averaging effect.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2020

Texas Spectroscopic Search for Lyα Emission at the End of Reionization. III. The Lyα Equivalent-width Distribution and Ionized Structures at z > 7

Lyα emission from galaxies can be utilized to characterize the ionization state in the intergalactic medium (IGM). We report our search for Lyα emission at z > 7 using a comprehensive Keck/MOSFIRE near-infrared spectroscopic data set, as part of the Texas Spectroscopic Search for Lyα Emission at the End of Reionization Survey. We analyze data from 10 nights of MOSFIRE observations which together target 72 high-z candidate galaxies in the GOODS-N field, all with deep exposure times of 4.5–19 hr. Utilizing an improved automated emission-line search, we report 10 Lyα emission lines detected (>4σ) at z > 7, significantly increasing the spectroscopically confirmed sample. Our sample includes large equivalent-width (EW) Lyα emitters (>50 Å), and additional tentative Lyα emission lines detected at 3σ–4σ from five additional galaxies. We constrain the Lyα EW distribution at z ~ 7.6, finding a significant drop from z ≲ 6, suggesting an increasing fraction of neutral hydrogen (H I) in the IGM in this epoch. We estimate the Lyα transmission through the IGM (=EW(z)~7.6/EW(z~2–6)) and infer an IGM H I fraction (X(HI)) of 49 (+19,-19)% at z ~ 7.6, which is lower in modest tension (>1σ) with recent measurements at z ~ 7.6. The spatial distribution of the detected Lyα emitters implies the presence of a potential highly ionized region at z ~ 7.55, which hosts four Lyα emitters within a ∼40 cMpc spatial separation. The prominence of this ionized region in our data set could explain our lower inferred value of X(HI), though our analysis is also sensitive to the chosen reference Lyα EW distribution values and reionization models.

Intae Jung↗
DOE OSTI2016

SU-G-TeP2-03: Comparison of Standard Dosimetry Protocol in Japan and AAPM TG-51 Addendum in Order to Establish Optimal Dosimetry for FFF Beam

Purpose: Japan Standard Dosimetry of Absorbed dose to water in external beam radiotherapy (JSDP12) is widely used to measure radiation dose in radiotherapy. However, JSDP12 does not take flattening-filter-free (FFF) beam into consideration. In addition, JSDP12 applied TPR20,10 for dose quality index for photon beam. The purpose of this study is to compare JSDP12 with AAPM TG-51 addendum in order to establish optimal dosimetry procedure for FFF beam. Method: We evaluated the ion-recombination factor (ks) and the correction factor of radial beam profile (Prp) in FFF beam dosimetry. The ks was introduced by 2 voltages method and verified by Jaffe’s plot. The Prp was given by both film measurement and calculation of treatment planning system, and compared them. Next, we compared the dose quality indexes (kQ) between TPR20,10 method and PDD(10)x method. Finally we considered optimal dosimetry protocol for FFF photon beam using JSDP12 with referring TG-51 addendum protocols. The FFF photon beams of 6 MV (6X-FFF) and 10 MV (10X-FFF) from TrueBeam were investigated in this study. Results: The ks for 6X-FFF and 10X-FFF beams were 1.005 and 1.010, respectively. The Prp of 0.6 cc ionization chamber for 6X-FFF and 10X-FFF beams (Film, TPS) were (1.004, 1.008) and (1.005, 1.008), respectively. The kQ for 6X-FFF and 10X-FFF beams (JSDP12, TG-51 addendum) were (0.9950, 0.9947) and (0.9851, 0.9845), respectively. The most effective factor for uncertainty in FFF photon beam measurement was Prp for JSDP12 formalism. Total dosimetric differences between JSDP12 and TG-51 addendum for 6X-FFF and 10X-FFF were -0.47% and -0.73%, respectively. Conclusion: The total dosimetric difference between JSDP12 and TG-51 addendum was within 1%. The introduction of kQ given by JSDP is feasible for FFF photon beam dosimetry. However, we think Prp should be considered for optimal dosimetry procedure even if JSDP12 is used for FFF photon beam dosimetry.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

SU-F-T-289: MLC Fluence Sonogram Based Delivery Quality Assurance for Bilateral Breast Irradiation

Purpose: Performing DQA for Bilateral (B-L) breast tomotherapy is a challenging task due to the limitation of any commercially available detector array or film. Aim of this study is to perform DQA for B-L breast tomotherapy plan using MLC fluence sinogram. Methods: Treatment plan was generated on Tomotherapy system for B-L breast tumour. B-L breast targets were given 50.4 Gy prescribed over 28 fractions. Plan is generated with 6 MV photon beam & pitch was set to 0.3. As the width of the total target is 39 cm (left & right) length is 20 cm. DQA plan delivered without any phantom on the mega voltage computed tomography (MCVT) detector system. The pulses recorded by MVCT system were exported to the delivery analysis software (Tomotherapy Inc.) for reconstruction. The detector signals are reconstructed to a sonogram and converted to MLC fluence sonogram. The MLC fluence sinogram compared with the planned fluence sinogram. Also point dose measured with cheese phantom and ionization chamber to verify the absolute dose component Results: Planned fluence sinogram and reconstructed MLC fluence sinogram were compared using Gamma metric. MLC positional difference and intensity of the beamlet were used as parameters to evaluate gamma. 3 mm positional difference and 3% beamlet intensity difference were used set for gamma calculation. A total of 26784 non-zero beamlets were included in the analysis out of which 161 beamlets had gamma more than 1. The gamma passing rate found to be 99.4%. Point dose measurements were within 1.3% of the calculated dose. Conclusion: MLC fluence sinogram based delivery quality assurance performed for bilateral breast irradiation. This would be a suitable alternate for large volume targets like bilateral breast, Total body irradiation etc. However conventional method of DQA should be used to validate this method periodically.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Experimental analysis of a novel and low-cost pin photodiode dosimetry system for diagnostic radiology

Silicon PIN photodiode has recently found broad and exciting applications in the ionizing radiation dosimetry. In this study a compact and novel dosimetry system using a commercially available PIN photodiode (BPW34) has been experimentally tested for diagnostic radiology. The system was evaluated with clinical beams routinely used for diagnostic radiology and calibrated using a secondary reference standard. Measured dose with PIN photodiode (Air Kerma) varied from 10 to 430 μGy for tube voltages from 40 to 100 kVp and tube current from 0.4 to 40 mAs. The minimum detectable organ dose was estimated to be 10 μGy with 20% uncertainty. Results showed a linear correlation between the PIN photodiode readout and dose measured with standard dosimeters spanning doses received. The present dosimetry system having advantages of suitable sensitivity with immediate readout of dose values, low cost, and portability could be used as an alternative to passive dosimetry system such as thermoluminescent dosimeter for dose measurements in diagnostic radiology.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2005

Physics-Based Spectra of Accretion Disks around Black Holes

The purpose of this grant was to begin the process of deriving the light output of accretion disks around black holes directly from the actual processes that inject heat into the accreting matter, rather than from guessed dependences of heating rate on physical parameters. At JHU, the effort has focussed so far on models of accretion onto "intermediate mass black holes", a possible class of black holes, examples of which may have recently been discovered in nearby galaxies. There, Krolik and his student (Yawei Hui) have computed stellar atmospheres for uniformly-heated disks around this class of black holes. Their models serve two purposes: they are the very first serious attempts to compute the spectrum from accreting black holes in this mass range; and a library of such models can be used later in this program as contrasts for those computed on the basis of real disk dynamics. The output from these local disk calculations has also been successfully coupled to a program that applies the appropriate relativistic transformations and computes photon trajectories in order to predict the spectrum received by observers located at different polar angles. The principal new result of these calculations is the discovery of potentially observable ionization edges of H-like C and O at frequencies near the peak in flux from these objects. Most of the grant money at UCSB was spent on supporting graduate student Shane Davis. In addition. some money was spent on supporting two other students: Ari Socrates (now a Hubble Fellow at Princeton), and Laura Melling. Davis spent the year constructing stellar atmosphere models of accretion disks appropriate for the high/soft (thermal) state of black hole X-ray binaries. As with AGN models published previously by our collaboration with NASA support. our models include a complete general relativistic treatment of both the disk structure and the propagation of photons from the disk to a distant observer. They also include all important continuum opacity sources, including Compton scattering and bound-free opacity from abundant metal species. The principal new result is that bound-free opacity is very significant in altering the continuum spectral shape, resulting for example in quite different "color correction factors" compared to those predicted previously. In addition, the models predict a relationship between luminosity and inner disk temperature that is, for the first time, in accord with that observed. The primary purpose of the grant was to incorporate more realistic accretion disk physics, learned largely from simulations, into such spectral models. The Davis et al. paper includes consideration of a vertical dissipation profile computed from radiation magneto-hydrodynamic simulations of MRI turbulence by N. J. Turner (2004). So long as the disk is effectively thick, such dissipation profiles do not affect the predicted spectrum significantly. (More work needs to be done on these simulations, however.) A potentially more serious issue is that MRI turbulence produces substantial inhomogeneities, as do photon bubble instabilities. These inhomogeneities can affect the spectra by enhancing the effects of absorption opacity over scattering opacity. We have done some preliminary Monte Carlo calculations to explore these effects.

Krolik, Julian H.↗
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 OSTI2017

Symmetry and magnetism in Ni 9 Te 6 clusters ligated by CO or phosphine ligands

In this paper, the removal of a single ligand from the magnetic Ni 9 Te 6 (L) 8 (L = P(CH 3 ) 3 , CO) clusters is found to quench the magnetic moment. The reduction in magnetic moment is caused by a geometric deformation of the Ni 9 Te 6 core that breaks the octahedral symmetry of the cluster. This effect is observed in both the CO and phosphine based ligands. The octahedral symmetry bare cluster is also found to have a large magnetic moment. These results highlight the dilemma faced by magnetic ligand protected clusters whose symmetry has been broken: whether to break the spin symmetry as in Hund’s rules or to break the spatial symmetry as in the Jahn-Teller effect. Finally, the spatial symmetry breaking is found to be an oblate distortion that forms additional Ni–Te bonds resulting in the enhanced stability of the cluster.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

A new electron-ion coincidence 3D momentum-imaging method and its application in probing strong field dynamics of 2-phenylethyl-N, N-dimethylamine

In this paper, we report the development of a new three-dimensional (3D) momentum-imaging setup based on conventional velocity map imaging to achieve the coincidence measurement of photoelectrons and photo-ions. This setup uses only one imaging detector (microchannel plates (MCP)/phosphor screen) but the voltages on electrodes are pulsed to push both electrons and ions toward the same detector. The ion-electron coincidence is achieved using two cameras to capture images of ions and electrons separately. The time-of-flight of ions and electrons are read out from MCP using a digitizer. We demonstrate this new system by studying the dissociative single and double ionization of PENNA (2-phenylethyl-N,N-dimethylamine). Finally, we further show that the camera-based 3D imaging system can operate at 10 kHz repetition rate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

SU-F-T-554: Dark Current Effect On CyberKnife Beam Dosimetry

Purpose: All RF linear accelerators produce dark current to varying degrees when an accelerating voltage and RF input is applied in the absence of electron gun injection. This study is to evaluate how dark current from the linear accelerator of CyberKnife affect the dose in the reference dosimetry. Methods: The G4 CyberKnife system with 6MV photon beam was used in this study. Using the ion chamber and the diode detector, the dose was measured in water with varying time delay between acquiring charges and staring beam-on after applying high-voltage into the linear accelerator. The dose was measured after the time delay with over the range of 0 to 120 seconds in the accelerating high-voltage mode without beam-on, applying 0, 10, 50, 100, and 200 MUs. For the measurements, the collimator of 60 mm was used and the detectors were placed at the depths of 10 cm with the source-to-surface distance of 80 cm. Results: The dark current was constant over time regardless of MU. The dose due to the dark current increased over time linearly with the R-squared value of 0.9983 up to 4.4 cGy for the time 120 seconds. In the dose rate setting of 720 MU/min, the relative dose when applying the accelerating voltage without beam-on was increased over time up to 0.6% but it was less than the leakage radiation resulted from the accelerated head. As the reference dosimetry condition, when 100 MU was delivered after 10 seconds time delay, the relative dose increased by 0.7% but 6.7% for the low MU (10 MU). Conclusion: In the dosimetry using CyberKnife system, the constant dark current affected to the dose. Although the time delay in the accelerating high-voltage mode without beam-on is within 10 seconds, the dose less than 100 cGy can be overestimated more than 1%.

07 ISOTOPE AND RADIATION SOURCES↗