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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

SU-E-T-98: Dependence of Radiotherapy Couch Transmission Factors On Field Size and Couch-Isocenter Distance

Purpose: The dosimetric effect of the treatment couch is non-negligible in today's radiotherapy treatment. To accurately include couch in dose calculation, we investigated the dependence of couch transmission factors on field size and couch-isocenter distance. Methods: Couch transmission factors for Varian Exact Couch were determined by taking the ratios of ionization of a posterior-anterior beam with and without the couch in the beam path. Measurements were performed at the isocenter using a PTW cylindrical ionization chamber (Model 31030) with an Aluminum buildup cap of 1.1 cm thick for the 6 MV photon beam. Ionization readings for beam sizes ranging from 2 × 2 cm2 to 40 × 40 cm2 were taken. Transmission factors for couch-isocenter distances ranging from 3 cm to 20 cm were also investigated. Results: The couch transmission factors increased with the field size approximately in an exponential manner. For the field sizes that we tested, the transmission factor ranged from 0.976 to 0.992 for couch-isocenter distance of 3 cm. The transmission factor was also monotonically dependent on couch-isocenter separation distance, but in a lighter magnitude. For the tested couch heights, the transmission factor ranged from 0.974 – 0.972 for 2 × 2 cm2 field size and 0.992 – 0.986 for 40 × 40 cm2 field size. The dependence on couch-isocenter distance is stronger for larger field size. Conclusions: The transmission factor of a radiotherapy treatment couch increases with field size of the radiation beam and its distance from the isocenter. Such characterization of the couch transmission factor helps improve the accuracy of couch modeling for radiotherapy treatment planning.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2011

Size-resolved aerosol emission factors and new particle formation/growth activity occurring in Mexico City during the MILAGRO 2006 Campaign

Measurements of the aerosol size distribution from 11 nm to 2.5 microns were made in Mexico City in March 2006, during the MILAGRO (Megacity Initiative: Local and Global Research Observations) field campaign. Observations at the urban supersite, referred to as T0, could often be characterized by morning conditions with high particle mass concentrations, low mixing heights, and highly correlated particle number and CO{sub 2} concentrations, indicative that particle number is controlled by primary emissions. Average size-resolved and total number- and volume-based emission factors for combustion sources impacting T0 have been determined using a comparison of peak sizes in particle number and CO{sub 2} concentration. Peaks are determined by subtracting the measured concentration from a calculated baseline concentration time series. The number emission and volume emission factors for particles from 11 nm to 494 nm are 1.56 x 10{sup 15} particles, and 9.48 x 10{sup 11} cubic microns per kg of carbon, respectively. The uncertainty of the number emission factor is approximately plus or minus 50 %. The mode of the number emission factor was between 25 and 32 nm, while the mode of the volume factor was between 0.25 and 0.32 microns. These emission factors are reported as log normal model parameters and are compared with multiple emission factors from the literature. In Mexico City in the afternoon, the CO{sub 2} concentration drops during ventilation of the polluted layer, and the coupling between CO{sub 2} and particle number breaks down, especially during new particle formation events when particle number is no longer controlled by primary emissions. Using measurements of particle number and CO{sub 2} taken aboard the NASA DC-8, the determined primary emission factor was applied to the Mexico City Metropolitan Area (MCMA) plume to quantify the degree of secondary particle formation in the plume; the primary emission factor accounts for less than 50 % of the total particle number and the surplus particle count is not correlated with photochemical age. Primary particle volume and number in the size range 0.1-2 {micro}m are similarly too low to explain the observed volume distribution. Contrary to the case for number, the apparent secondary volume increases with photochemical age. The size distribution of the apparent increase, with a mode at {approx}250 nm, is reported.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Uncertainty Quantification of Spatial Correction Factor for Sjoestrand Method due to Cross-section Data

Accelerator-driven System (ADS), which couples a subcritical core with a spallation neutron source, is proposed as a nuclear transmutation technology to reduce the radioactive half-life of high-level waste. To maintain a safe operation in ADS, the core should be kept in subcritical state. Thus, the subcritical state of the core must be quantified through measurement of subcriticality, which is a quantitative margin from critical state. The area ratio method, or the Sjoestrand method, is one of the subcriticality measurement techniques applicable to the ADS. In this method, the absolute value of subcriticality can be obtained by analyzing the temporal variation of neutron density in the core due to the periodic injection of neutron pulses. In practice, the value of subcriticality is measured by the temporal variation of neutron count rate detected by a detector in the core. Time integrals of count rates due to prompt and delayed neutrons A{sub p} and A{sub d}, are measured. Then, the ratio of A{sub p} to A{sub d}, which is called as the area ratio, yields negative reactivity -ρ, i.e. subcriticality, in dollar units: A{sub p}/A{sub d} ≅ -ρ/β{sub eff'} (1) where β{sub eff} is the effective delayed neutron fraction. Equation (1) represents the basic idea of the Sjoestrand method. Note, however, that Eq. (1) is approximately derived using the point kinetics model. In an actual subcritical system, the measured area ratio is not necessarily equal to the exact value of subcriticality in dollar units, due distortion by spatial higher-order modes. Hence, in the actual measurement, this spatial effect is corrected by a spatial correction factor such as the Bell and Glasstone correction factor (the Bell factor), or by extraction of the fundamental mode (so-called the extrapolated area ratio method). In addition, there is an effect due to the neutron detector materials (e.g. {sup 3}He(n,p) and {sup 235}U(n,f)). These effects must be considered in the correction of the measured area ratio. In this study, we focused on the uncertainty of Bell factor. The Bell factor f is defined by the ratio of the area ratio to the subcriticality as follows: f ≡ -[ρ/β{sub eff}]/[A{sub p}/A{sub d}] (2) The Bell factor f can be evaluated by a core analysis. By multiplying the measured area ratio by the Bell factor?, the spatial higher-order mode effect in the area ratio can be corrected. However, the uncertainty of the Bell factor due to uncertainties of cross-section data (covariance data) has not been quantitatively evaluated so far. In this study, we propose a method to quantify the uncertainty of the Bell factor in an actual core analysis. As a feasibility study, the uncertainty quantification is carried out in a simple one-dimensional subcritical core system. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2015

Trophic factors from adipose tissue-derived multi-lineage progenitor cells promote cytodifferentiation of periodontal ligament cells

Stem and progenitor cells are currently being investigated for their applicability in cell-based therapy for periodontal tissue regeneration. We recently demonstrated that the transplantation of adipose tissue-derived multi-lineage progenitor cells (ADMPCs) enhances periodontal tissue regeneration in beagle dogs. However, the molecular mechanisms by which transplanted ADMPCs induce periodontal tissue regeneration remain to be elucidated. In this study, trophic factors released by ADMPCs were examined for their paracrine effects on human periodontal ligament cell (HPDL) function. ADMPC conditioned medium (ADMPC-CM) up-regulated osteoblastic gene expression, alkaline phosphatase activity and calcified nodule formation in HPDLs, but did not significantly affect their proliferative response. ADMPCs secreted a number of growth factors, including insulin-like growth factor binding protein 6 (IGFBP6), hepatocyte growth factor and vascular endothelial growth factor. Among these, IGFBP6 was most highly expressed. Interestingly, the positive effects of ADMPC-CM on HPDL differentiation were significantly suppressed by transfecting ADMPCs with IGFBP6 siRNA. Our results suggest that ADMPCs transplanted into a defect in periodontal tissue release trophic factors that can stimulate the differentiation of HPDLs to mineralized tissue-forming cells, such as osteoblasts and cementoblasts. IGFBP6 may play crucial roles in ADMPC-induced periodontal regeneration. - Highlights: • ADMPC-derived humoral factors stimulate cytodifferentiation of HPDLs. • ADMPCs secret growth factors including IGFBP6, VEGF and HGF. • IGFBP6 is involved in the promotion effect of ADMPC-CM on HPDL cytodifferentiation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Unified model of nucleon elastic form factors and implications for neutrino-oscillation experiments

Precise knowledge of the nucleon’s axial-current form factors is crucial for modeling GeV-scale neutrino-nucleus interactions. Unfortunately, the axial form factor remains insufficiently constrained to meet the precision requirements of upcoming long-baseline neutrino-oscillation experiments. This work studies the nucleon’s axial and vector form factors using the light-front approach to build a quark-diquark model of the nucleon with an explicit pion cloud. The light-front wave functions in both the quark and pion-baryon Fock spaces are first calibrated to existing experimental information on the nucleon’s electromagnetic form factors and then used to predict the axial form factor. The resulting squared charge radius of the axial pseudovector form factor is predicted to be $r$$^{2}_{A}$ = 0.29 ± 0.03 fm 2 , where the small error accounts for the model’s parametric uncertainty. We use our form factor results to explore the (quasi)elastic scattering of neutrinos by (nuclei)nucleons, with the result that the widely implemented dipole ansatz is an inadequate approximation of the full form factor for modeling both processes. Here, the approximation leads to a 5%–10% overestimation of the total cross section, depending on the (anti)neutrino energy. We project overestimations of similar size in the flux-averaged cross sections for the upcoming DUNE long-baseline neutrino-oscillation experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

GSoFa: Scalable Sparse Symbolic LU Factorization on GPUs

Decomposing a matrix $\mathbf {A}$ into a lower matrix $\mathbf {L}$ and an upper matrix $\mathbf {U}$, which is also known as LU decomposition, is an essential operation in numerical linear algebra. For a sparse matrix, LU decomposition often introduces more nonzero entries in the $\mathbf {L}$ and $\mathbf {U}$ factors than in the original matrix. A symbolic factorization step is needed to identify the nonzero structures of $\mathbf {L}$ and $\mathbf {U}$ matrices. Attracted by the enormous potentials of the Graphics Processing Units (GPUs), an array of efforts have surged to deploy various LU factorization steps except for the symbolic factorization, to the best of our knowledge, on GPUs. This article introduces gSoFa, the first GPU-based symbolic factorization design with the following three optimizations to enable scalable LU symbolic factorization for nonsymmetric pattern sparse matrices on GPUs. First, here we introduce a novel fine-grained parallel symbolic factorization algorithm that is well suited for the Single Instruction Multiple Thread (SIMT) architecture of GPUs. Second, we tailor supernode detection into a SIMT friendly process and strive to balance the workload, minimize the communication and saturate the GPU computing resources during supernode detection. Third, we introduce a three-pronged optimization to reduce the excessive space consumption problem faced by multi-source concurrent symbolic factorization. Taken together, gSoFa achieves up to 31× speedup from 1 to 44 Summit nodes (6 to 264 GPUs) and outperforms the state-of-the-art CPU project, on average, by 5×. Notably, gSoFa also achieves up to 47 percent of the peak memory throughput of a V100 GPU in the Summit Supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Appalachian Basin Play Fairway Analysis: Revised 2016 Combined Risk Factor Analysis

This submission contains information used to compute the combined risk factors for deep geothermal energy opportunities in the Appalachian Basin, in the context of a the Play Fairway Analysis project. The risk factors are sedimentary rock reservoir quality, thermal resource quality, potential for induced seismicity, and utilization for direct-use heating of neighborhoods. The methods used to combine the risk factors included taking the average, the geometric mean, and the minimum of the four risk factors. Combined risk maps are provided for three different sedimentary rock reservoir metrics. Combined risk maps are also provided for the three geologic risk factors alone (thermal, reservoir, and seismic), and for the three risk factors that exclude reservoir quality (utilization, seismicity, and thermal qualities). The 2015 data submission should be visited to obtain associated shapefiles, which include: 1) definition of the High and Medium priority play fairways (Inner_Fairway, and Outer_Fairway), 2) definition of the US Census Places (usCensusPlaces), 3) places (cities) of interest in the region (Places_of_Interest) identified as geothermal play fairways, 4) the point centers of the raster cells (Raster_Center_Locations), and 5) locations of industries and special-use communities (e.g., colleges and military bases) identified as low temperature heat users (Industries). The 2015 submission also includes: 1) a methodology memo that explains how the risk factors were combined (GPFA-AB_combining_risk_factors.pdf), 2) the earthquake-based seismic risk map, and 3) supporting information with details of the calculations or processing used in generating these data files. More details on each file are given in the spreadsheet "list_of_contents.xlsx" in the folder "Supporting_Information". Code used to calculate values is available at https://github.com/calvinwhealton/geothermal_pfa under the folder "combining_metrics". Note that the 2016 code is currently under the branch named "combining_metrics_2016" in the folder called "combining_metrics". This branch may be merged with the master branch in the future. Many files contained within this submission update and replace the indicated files contained in: Cornell University. (2015). Risk Factor Analysis in Low-Temperature Geothermal Play Fairway Analysis for the Appalachian Basin (GPFA-AB) [data set]. Retrieved from https://gdr.openei.org/submissions/622. doi:10.15121/1261942

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Band gap dependence of exciton Lande factor in lead halide perovskites

The optical properties of lead halide perovskite semiconductors in vicinity of the bandgap are controlled by excitons, so that investigation of their fundamental properties is of critical importance. The exciton Landé or g-factor g X is the key parameter, determining the exciton Zeeman spin splitting in magnetic fields. The exciton, electron, and hole carrier g-factors provide information on the band structure, including its anisotropy, and the parameters contributing to the electron and hole effective masses. Here, g X is measured by reflectivity in magnetic fields up to 60 T for lead halide perovskite crystals. The materials band gap energies at a liquid helium temperature vary widely across the visible spectral range from 1.520 up to 3.213 eV in hybrid organic–inorganic and fully inorganic perovskites with different cations and halogens: FA 0.9 Cs 0.1 PbI 2.8 Br 0.2 , MAPbI 3 , FAPbBr 3 , CsPbBr 3 , and MAPb(Br 0.05 Cl 0.95 ) 3 . The exciton g-factors are found to be nearly constant, ranging from +2.3 to +2.7. Thus, the strong dependences of the electron and hole g-factors on the bandgap roughly compensate each other when combining to the exciton g-factor. The same is true for the anisotropies of the carrier g-factors, resulting in a nearly isotropic exciton g-factor. The experimental data are compared favorably with model calculation results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Extending the thermodynamic form factor bootstrap program: multiple particle-hole excitations, crossing symmetry, and reparameterization invariance

In this study, we further the thermodynamic bootstrap program which involves a set of recently developed ideas used to determine thermodynamic form factors of local operators in integrable quantum field theories. These form factors are essential building blocks for dynamic correlation functions at finite temperatures or non-equilibrium stationary states. In this work we extend this program in three ways. Firstly, we demonstrate that the conjectured annihilation pole axiom is valid in the low energy particle-hole excitations. Secondly, we introduce a crossing relation, which establishes a connection between form factors with different excitation content. Typically, the crossing relation is a consequence of Lorentz invariance, but due to the finite energy density of the considered states, Lorentz invariance is broken. Nonetheless a crossing relation involving excitations with both particles and holes can established using the finite volume representation of the thermodynamic form factors. Finally, we demonstrate that the thermodynamic form factors satisfy a reparameterization invariance, an invariance which encompasses crossing. Reparameterization invariance exploits the fact that the details of the representation of the thermodynamic state are unimportant. In the course of developing these results, we demonstrate the internal consistency of the thermodynamic form factor bootstrap program in a number of ways. Finally, we provide explicit computations of form factors of conserved charges and densities with crossed excitations and show our results can be used to infer information about thermodynamic form factors in the Lieb-Liniger model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Pneumothorax Complicating Coaxial and Non-coaxial CT-Guided Lung Biopsy: Comparative Analysis of Determining Risk Factors and Management of Pneumothorax in a Retrospective Review of 650 Patients

PurposeTo assess the scope and determining risk factors related to the development of pneumothorax throughout CT-guided biopsy of pulmonary lesions in coaxial and non-coaxial techniques and the outcome of its management.Materials and MethodsThe study included CT-guided percutaneous lung biopsies in 650 consecutive patients (407 males, 243 females; mean age 54.6 years, SD 5.2) from November 2008 to June 2013 in a retrospective design. Patients were classified according to lung biopsy technique into coaxial group (318 lesions) and non-coaxial group (332 lesions). Exclusion criteria for biopsy were lesions <5 mm in diameter, uncorrectable coagulopathy, positive-pressure ventilation, severe respiratory compromise, pulmonary arterial hypertension, or refusal of the procedure. Risk factors related to the occurrence of pneumothorax were classified into: (a) Technical risk factors, (b) patient-related risk factors, and (c) lesion-associated risk factors. Radiological assessments were performed by two radiologists in consensus. Mann–Whitney U test and Fisher’s exact tests were used for statistical analysis. p values <0.05 were considered statistically significant.ResultsThe incidence of pneumothorax complicating CT-guided lung biopsy was less in the non-coaxial group (23.2 %, 77 out of 332) than the coaxial group (27 %, 86 out of 318). However, the difference in incidence between both groups was statistically insignificant (p = 0.14). Significant risk factors for the development of pneumothorax in both groups were emphysema (p < 0.001 in both groups), traversing a fissure with the biopsy needle (p value 0.005 in non-coaxial group and 0.001 in coaxial group), small lesion, less than 2 cm in diameter (p value of 0.02 in both groups), location of the lesion in the basal or mid sections of the lung (p = 0.003 and <0.001 in non-coaxial and coaxial groups, respectively), and increased needle track path within the lung tissue of more than 2.5 cm (p = 0.01 in both groups). The incidence of pneumothorax in the non-coaxial group was significantly correlated to the number of specimens obtained (p = 0.006). This factor was statistically insignificant in the coaxial group (p = 0.45). The biopsy yield was more diagnostic and conclusive in the coaxial group in comparison to the non-coaxial group (p = 0.008). Simultaneous incidence of pneumothorax and pulmonary hemorrhage was 27.3 % (21/77) in non-coaxial group and in 30.2 % (26/86) in coaxial group. Conservative management was sufficient for treatment of 91 out of 101 patients of pneumothorax in both groups (90.1 %). Manual evacuation of pneumothorax was efficient in 44/51 patients (86.3 %) in both groups and intercostal chest tube was applied after failure of manual evacuation (7 patients: 13.7 %), from which one patient developed a persistent air leakage necessitating pleurodesis.ConclusionPneumothorax complicating CT-guided core biopsy of pulmonary lesions, showed the insignificant difference between coaxial and non-coaxial techniques. However, both techniques have the same significant risk factors including small and basal lesions, increased lesion’s depth from pleural surface, and increased length of aerated lung parenchyma crossed by biopsy needle and passing through pulmonary fissures in the needle tract.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Extracellular matrix-inspired growth factor delivery systems for bone regeneration

Growth factors are very promising molecules to enhance bone regeneration. However, their translation to clinical use has been seriously limited, facing issues related to safety and cost-effectiveness. These problems derive from the vastly supra-physiological doses of growth factor used without optimized delivery systems. Therefore, these issues have motivated the development of new delivery systems allowing better control of the spatio-temporal release and signaling of growth factors. Because the extracellular matrix (ECM) naturally plays a fundamental role in coordinating growth factor activity in vivo, a number of novel delivery systems have been inspired by the growth factor regulatory function of the ECM. After introducing the role of growth factors during the bone regeneration process, this review exposes different issues that growth factor-based therapies have encountered in the clinic and highlights recent delivery approaches based on the natural interaction between growth factor and the ECM.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Effect of the overlapping factor on the microstructure and mechanical properties of pulsed Nd:YAG laser welded Ti6Al4V sheets

The effect of the overlapping factor on the microstructures and mechanical properties of pulsed Nd:YAG laser welded Ti6Al4V alloy sheets was investigated by microstructural observations, microhardness tests, tensile tests and fatigue tests. A microstructural examination shows that by increasing the overlapping factor, the grains in the fusion zone become coarser, and the width of the heat affected zone increases. As overlapping factor increases, the width of region composed completely of martensite α′ and the secondary α phase in the heat affected zone increases, consequently the gradient of microstructure along the direction from the fusion zone to base metal decreases, so does the gradient of microhardness. The results of tensile and fatigue tests reveal that the joints made using medium overlapping factor exhibit better mechanical properties than those welded with low and high overlapping factors. Based on the experimental results, it can be stated that a sound weld of Ti6Al4V alloy can be obtained if an appropriate overlapping factor is used. - Highlights: • The weld quality of Ti6Al4V alloy under various overlapping factors was assessed. • Tensile and fatigue tests were conducted with as-welded specimen. • Localized strain across the weld was measured using DIC photogrammetry system. • A sound weld of Ti6Al4V alloy is obtained by using right overlapping factor.

36 MATERIALS SCIENCE↗
DOE OSTI2013

GHG emission factors developed for the collection, transport and landfilling of municipal waste in South African municipalities

Highlights: ► An average GHG emission factor for the collection and transport of municipal solid waste in South Africa is calculated. ► A range of GHG emission factors for different types of landfills (including dumps) in South Africa are calculated. ► These factors are compared internationally and their implications for South Africa and developing countries are discussed . ► Areas for new research are highlighted. - Abstract: Greenhouse gas (GHG) emission factors are used with increased frequency for the accounting and reporting of GHG from waste management. However, these factors have been calculated for developed countries of the Northern Hemisphere and are lacking for developing countries. This paper shows how such factors have been developed for the collection, transport and landfilling of municipal waste in South Africa. As such it presents a model on how international results and methodology can be adapted and used to calculate country-specific GHG emission factors from waste. For the collection and transport of municipal waste in South Africa, the average diesel consumption is around 5 dm{sup 3} (litres) per tonne of wet waste and the associated GHG emissions are about 15 kg CO{sub 2} equivalents (CO{sub 2} e). Depending on the type of landfill, the GHG emissions from the landfilling of waste have been calculated to range from −145 to 1016 kg CO{sub 2} e per tonne of wet waste, when taking into account carbon storage, and from 441 to 2532 kg CO{sub 2} e per tonne of wet waste, when carbon storage is left out. The highest emission factor per unit of wet waste is for landfill sites without landfill gas collection and these are the dominant waste disposal facilities in South Africa. However, cash strapped municipalities in Africa and the developing world will not be able to significantly upgrade these sites and reduce their GHG burdens if there is no equivalent replacement of the Clean Development Mechanism (CDM) resulting from the Kyoto agreement. Other low cost avenues need to be investigated to suit local conditions, in particular landfill covers which enhance methane oxidation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

GHG emission factors developed for the recycling and composting of municipal waste in South African municipalities

Highlights: • GHG emission factors for local recycling of municipal waste are presented. • GHG emission factors for two composting technologies for garden waste are included. • Local GHG emission factors were compared to international ones and discussed. • Uncertainties and limitations are presented and areas for new research highlighted. - Abstract: GHG (greenhouse gas) emission factors for waste management are increasingly used, but such factors are very scarce for developing countries. This paper shows how such factors have been developed for the recycling of glass, metals (Al and Fe), plastics and paper from municipal solid waste, as well as for the composting of garden refuse in South Africa. The emission factors developed for the different recyclables in the country show savings varying from −290 kg CO{sub 2} e (glass) to −19 111 kg CO{sub 2} e (metals – Al) per tonne of recyclable. They also show that there is variability, with energy intensive materials like metals having higher GHG savings in South Africa as compared to other countries. This underlines the interrelation of the waste management system of a country/region with other systems, in particular with energy generation, which in South Africa, is heavily reliant on coal. This study also shows that composting of garden waste is a net GHG emitter, releasing 172 and 186 kg CO{sub 2} e per tonne of wet garden waste for aerated dome composting and turned windrow composting, respectively. The paper concludes that these emission factors are facilitating GHG emissions modelling for waste management in South Africa and enabling local municipalities to identify best practice in this regard.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Design of exchange-correlation functionals through the correlation factor approach

The correlation factor model is developed in which the spherically averaged exchange-correlation hole of Kohn-Sham theory is factorized into an exchange hole model and a correlation factor. The exchange hole model reproduces the exact exchange energy per particle. The correlation factor is constructed in such a manner that the exchange-correlation energy correctly reduces to exact exchange in the high density and rapidly varying limits. Four different correlation factor models are presented which satisfy varying sets of physical constraints. Three models are free from empirical adjustments to experimental data, while one correlation factor model draws on one empirical parameter. The correlation factor models are derived in detail and the resulting exchange-correlation holes are analyzed. Furthermore, the exchange-correlation energies obtained from the correlation factor models are employed to calculate total energies, atomization energies, and barrier heights. It is shown that accurate, non-empirical functionals can be constructed building on exact exchange. Avenues for further improvements are outlined as well.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Factors for conversion between human and automatic read-outs of CDMAM images

Purpose: According to the European protocol for the quality control of the physical and technical aspects of mammography screening (EPQCM) image quality of digital mammography devices has to be assessed using human evaluation of the CDMAM contrast-detail phantom. This is accomplished by the determination of threshold thicknesses of gold disks with different diameters (0.08-2 mm) and revealed to be very time consuming. Therefore a software solution based on a nonprewhitening matched filter (NPW) model was developed at University of Nijmegen. Factors for the conversion from automatic to human readouts have been determined by Young et al.[Proc. SPIE 614206, 1-13 (2006) and Proc. SPIE 6913, 69131C1 (2008)] using a huge amount of data of both human and automatic readouts. These factors depend on the observer groups and are purely phenomenological. The authors present an alternative approach to determine the factors by using the Rose observer model. Methods: Their method uses the Rose theory which gives a relationship between threshold contrast, diameter of the object and number of incident photons. To estimate the conversion factors for the five diameters from 0.2 to 0.5 mm they exposed with five different current-time products which resulted in 25 equations with five unknowns. Results: The theoretical conversion factors (in dependence of the diameters) amounted to be 1.61 {+-} 0.02 (0.2 mm diameter), 1.67 {+-} 0.02 (0.25 mm), 1.85 {+-} 0.02 (0.31 mm), 2.09 {+-} 0.02 (0.4 mm), and 2.28 {+-} 0.02 (0.5 mm). The corresponding phenomenological factors found in literature are 1.74 (0.2 mm), 1.78 (0.25 mm), 1.83 (0.31 mm), 1.88 (0.4 mm), and 1.93 (0.5 mm). Conclusions: They transferred the problem of determining the factors to a well known observer model which has been examined for many years and is also well established. This method reveals to be reproduceable and produces factors comparable to the phenomenological ones.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

Beam quality conversion factors for parallel-plate ionization chambers in MV photon beams

Purpose: To investigate the behavior of plane-parallel ion chambers in high-energy photon beams through measurements and Monte Carlo simulations. Methods: Ten plane-parallel ion chamber types were obtained from the major ion chamber manufacturers. Absorbed dose-to-water calibration coefficients are measured for these chambers and k{sub Q} factors are determined. In the process, the behaviors of the chambers are characterized through measurements of leakage currents, chamber settling in cobalt-60, polarity and ion recombination behavior, and long-term stability. Monte Carlo calculations of the absorbed dose to the air in the ion chamber and absorbed dose to water are obtained to calculate k{sub Q} factors. Systematic uncertainties in Monte Carlo calculated k{sub Q} factors are investigated by varying material properties and chamber dimensions. Results: Chamber behavior was variable in MV photon beams, especially with regard to chamber leakage and ion recombination. The plane-parallel chambers did not perform as well as cylindrical chambers. Significant differences up to 1.5% were observed in calibration coefficients after a period of eight months although k{sub Q} factors were consistent on average within 0.17%. Chamber-to-chamber variations in k{sub Q} factors for chambers of the same type were at the 0.2% level. Systematic uncertainties in Monte Carlo calculated k{sub Q} factors ranged between 0.34% and 0.50% depending on the chamber type. Average percent differences between measured and calculated k{sub Q} factors were - 0.02%, 0.18%, and - 0.16% for 6, 10, and 25 MV beams, respectively. Conclusions: Excellent agreement is observed on average at the 0.2% level between measured and Monte Carlo calculated k{sub Q} factors. Measurements indicate that the behavior of these chambers is not adequate for their use for reference dosimetry of high-energy photon beams without a more extensive QA program than currently used for cylindrical reference-class ion chambers.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2014

SU-E-T-101: Determination and Comparison of Correction Factors Obtained for TLDs in Small Field Lung Heterogenous Phantom Using Acuros XB and EGSnrc

Purpose: To determine and compare the correction factors obtained for TLDs in 2 × 2cm{sup 2} small field in lung heterogenous phantom using Acuros XB (AXB) and EGSnrc. Methods: This study will simulate the correction factors due to the perturbation of TLD-100 chips (Harshaw/Thermoscientific, 3 × 3 × 0.9mm{sup 3}, 2.64g/cm{sup 3}) in small field lung medium for Stereotactic Body Radiation Therapy (SBRT). A physical lung phantom was simulated by a 14cm thick composite cork phantom (0.27g/cm{sup 3}, HU:-743 ± 11) sandwiched between 4cm thick Plastic Water (CIRS,Norfolk). Composite cork has been shown to be a good lung substitute material for dosimetric studies. 6MV photon beam from Varian Clinac iX (Varian Medical Systems, Palo Alto, CA) with field size 2 × 2cm{sup 2} was simulated. Depth dose profiles were obtained from the Eclipse treatment planning system Acuros XB (AXB) and independently from DOSxyznrc, EGSnrc. Correction factors was calculated by the ratio of unperturbed to perturbed dose. Since AXB has limitations in simulating actual material compositions, EGSnrc will also simulate the AXB-based material composition for comparison to the actual lung phantom. Results: TLD-100, with its finite size and relatively high density, causes significant perturbation in 2 × 2cm{sup 2} small field in a low lung density phantom. Correction factors calculated by both EGSnrc and AXB was found to be as low as 0.9. It is expected that the correction factor obtained by EGSnrc wlll be more accurate as it is able to simulate the actual phantom material compositions. AXB have a limited material library, therefore it only approximates the composition of TLD, Composite cork and Plastic water, contributing to uncertainties in TLD correction factors. Conclusion: It is expected that the correction factors obtained by EGSnrc will be more accurate. Studies will be done to investigate the correction factors for higher energies where perturbation may be more pronounced.

60 APPLIED LIFE SCIENCES↗