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All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Characteristics of miniature electronic brachytherapy x-ray sources based on TG-43U1 formalism using Monte Carlo simulation techniques

Purpose: The goal of this study is to determine a method for Monte Carlo (MC) characterization of the miniature electronic brachytherapy x-ray sources (MEBXS) and to set dosimetric parameters according to TG-43U1 formalism. TG-43U1 parameters were used to get optimal designs of MEBXS. Parameters that affect the dose distribution such as anode shapes, target thickness, target angles, and electron beam source characteristics were evaluated. Optimized MEBXS designs were obtained and used to determine radial dose functions and 2D anisotropy functions in the electron energy range of 25-80 keV. Methods: Tungsten anode material was considered in two different geometries, hemispherical and conical-hemisphere. These configurations were analyzed by the 4C MC code with several different optimization techniques. The first optimization compared target thickness layers versus electron energy. These optimized thicknesses were compared with published results by Ihsan et al.[Nucl. Instrum. Methods Phys. Res. B 264, 371-377 (2007)]. The second optimization evaluated electron source characteristics by changing the cathode shapes and electron energies. Electron sources studied included; (1) point sources, (2) uniform cylinders, and (3) nonuniform cylindrical shell geometries. The third optimization was used to assess the apex angle of the conical-hemisphere target. The goal of these optimizations was to produce 2D-dose anisotropy functions closer to unity. An overall optimized MEBXS was developed from this analysis. The results obtained from this model were compared to known characteristics of HDR {sup 125}I, LDR {sup 103}Pd, and Xoft Axxent electronic brachytherapy source (XAEBS) [Med. Phys. 33, 4020-4032 (2006)]. Results: The optimized anode thicknesses as a function of electron energy is fitted by the linear equation Y ({mu}m) = 0.0459X (keV)-0.7342. The optimized electron source geometry is obtained for a disk-shaped parallel beam (uniform cylinder) with 0.9 mm radius. The TG-43 distribution is less sensitive to the shape of the conical-hemisphere anode than the hemispherical anode. However, the optimized apex angle of conical-hemisphere anode was determined to be 60 deg. For the hemispherical targets, calculated radial dose function values at a distance of 5 cm were 0.137, 0.191, 0.247, and 0.331 for 40, 50, 60, and 80 keV electrons, respectively. These values for the conical-hemisphere targets are 0.165, 0.239, 0.305, and 0.412, respectively. Calculated 2D anisotropy functions values for the hemispherical target shape were F(1 cm, 0 deg.) = 1.438 and F(1 cm, 0 deg.) = 1.465 for 30 and 80 keV electrons, respectively. The corresponding values for conical-hemisphere targets are 1.091 and 1.241, respectively. Conclusions: A method for the characterizations of MEBXS using TG-43U1 dosimetric data using the MC MCNP4C has been presented. The effects of target geometry, thicknesses, and electron source geometry have been investigated. The final choices of MEBXS design are conical-hemisphere target shapes having an apex angle of 60 deg. Tungsten material having an optimized thickness versus electron energy and a 0.9 mm radius of uniform cylinder as a cathode produces optimal electron source characteristics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1987

Heating of the solar corona by the resonant absorption of Alfven waves

An improved method for calculating the resonance absorption heating rate is discussed and the results are compared with observations in the solar corona. To accomplish this, the wave equation for a dissipative, compressible plasma is derived from the linearized magnetohydrodynamic equations for a plasma with transverse Alfven speed gradients. For parameters representative of the solar corona, it is found that a two-scale description of the wave motion is appropriate. The large-scale motion, which can be approximated as nearly ideal, has a scale which is on the order of the width of the loop. The small-scale wave, however, has a transverse scale much smaller than the width of the loop, with a width of about 0.3-250 km, and is highly dissipative. These two wave motions are coupled in a narrow resonance region in the loop where the global wave frequency equals the local Alfven wave frequency. Formally, this coupling comes about from using the method of matched asymptotic expansions to match the inner and outer (small and large scale) solutions. The resultant heating rate can be calculated from either of these solutions. A formula derived using the outer (ideal) solution is presented, and shown to be consistent with observations of heating and line broadening in the solar corona.

Davila, Joseph M.↗
DOE OSTI2013

Meningioma Causing Visual Impairment: Outcomes and Toxicity After Intensity Modulated Radiation Therapy

Purpose: To evaluate ophthalmologic outcomes and toxicity of intensity modulated radiation therapy (IMRT) in patients with meningiomas causing visual deficits. Methods and Materials: A prospective observational study with formal ophthalmologic and clinical assessment of 30 consecutive cases of meningioma affecting vision treated with IMRT from 2007 to 2011. Prescriptions were 50.4 Gy to mean target dose in 28 daily fractions. The median follow-up time was 28 months. Twenty-six meningiomas affected the anterior visual pathway (including 3 optic nerve sheath meningiomas); 4 were posterior to the chiasm. Results: Vision improved objectively in 12 patients (40%). Improvements were in visual field (5/16 patients), color vision (4/9 patients), acuity (1/15 patients), extraocular movements (3/11 patients), ptosis (1/5 patients), and proptosis (2/6 patients). No predictors of clinical response were found. Two patients had minor reductions in tumor dimensions on magnetic resonance imaging, 1 patient had radiological progression, and the other patients were stable. One patient experienced grade 2 keratitis, 1 patient had a minor visual field loss, and 5 patients had grade 1 dry eye. Conclusion: IMRT is an effective method for treating meningiomas causing ophthalmologic deficits, and toxicity is minimal. Thorough ophthalmologic assessment is important because clinical responses often occur in the absence of radiological change.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

A feasibility study of dynamic adaptive radiotherapy for nonsmall cell lung cancer

Purpose: The final state of the tumor at the end of a radiotherapy course is dependent on the doses given in each fraction during the treatment course. This study investigates the feasibility of using dynamic adaptive radiotherapy (DART) in treating lung cancers assuming CBCT is available to observe midtreatment tumor states. DART adapts treatment plans using a dynamic programming technique to consider the expected changes of the tumor in the optimization process. Methods: DART is constructed using a stochastic control formalism framework. It minimizes the total expected number of tumor cells at the end of a treatment course, which is equivalent to maximizing tumor control probability, subject to the uncertainty inherent in the tumor response. This formulation allows for nonstationary dose distributions as well as nonstationary fractional doses as needed to achieve a series of optimal plans that are conformal to the tumor over time, i.e., spatiotemporally optimal plans. Sixteen phantom cases with various sizes and locations of tumors and organs-at-risk (OAR) were generated using in-house software. Each case was planned with DART and conventional IMRT prescribing 60 Gy in 30 fractions. The observations of the change in the tumor volume over a treatment course were simulated using a two-level cell population model. Monte Carlo simulations of the treatment course for each case were run to account for uncertainty in the tumor response. The same OAR dose constraints were applied for both methods. The frequency of replanning was varied between 1, 2, 5 (weekly), and 29 times (daily). The final average tumor dose and OAR doses have been compared to quantify the potential dosimetric benefits of DART. Results: The average tumor max, min, mean, and D95 doses using DART relative to these using conventional IMRT were 124.0%–125.2%, 102.1%–114.7%, 113.7%–123.4%, and 102.0%–115.9% (range dependent on the frequency of replanning). The average relative maximum doses for the cord and esophagus, mean doses for the heart and lungs, and D05 for the unspecified tissue resulting 84%–102.4%, 99.8%–106.9%, 66.9%–85.6%, 58.2%–78.8%, and 85.2%–94.0%, respectively. Conclusions: It is feasible to apply DART to the treatment of NSCLC using CBCT to observe the midtreatment tumor state. Potential increases in the tumor dose and reductions in the OAR dose, particularly for parallel OARs with mean or dose–volume constraints, could be achieved using DART compared to nonadaptive IMRT.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Limitations of the TG-43 formalism for skin high-dose-rate brachytherapy dose calculations

Purpose: In skin high-dose-rate (HDR) brachytherapy, sources are located outside, in contact with, or implanted at some depth below the skin surface. Most treatment planning systems use the TG-43 formalism, which is based on single-source dose superposition within an infinite water medium without accounting for the true geometry in which conditions for scattered radiation are altered by the presence of air. The purpose of this study is to evaluate the dosimetric limitations of the TG-43 formalism in HDR skin brachytherapy and the potential clinical impact. Methods: Dose rate distributions of typical configurations used in skin brachytherapy were obtained: a 5 cm × 5 cm superficial mould; a source inside a catheter located at the skin surface with and without backscatter bolus; and a typical interstitial implant consisting of an HDR source in a catheter located at a depth of 0.5 cm. Commercially available HDR{sup 60}Co and {sup 192}Ir sources and a hypothetical {sup 169}Yb source were considered. The Geant4 Monte Carlo radiation transport code was used to estimate dose rate distributions for the configurations considered. These results were then compared to those obtained with the TG-43 dose calculation formalism. In particular, the influence of adding bolus material over the implant was studied. Results: For a 5 cm × 5 cm{sup 192}Ir superficial mould and 0.5 cm prescription depth, dose differences in comparison to the TG-43 method were about −3%. When the source was positioned at the skin surface, dose differences were smaller than −1% for {sup 60}Co and {sup 192}Ir, yet −3% for {sup 169}Yb. For the interstitial implant, dose differences at the skin surface were −7% for {sup 60}Co, −0.6% for {sup 192}Ir, and −2.5% for {sup 169}Yb. Conclusions: This study indicates the following: (i) for the superficial mould, no bolus is needed; (ii) when the source is in contact with the skin surface, no bolus is needed for either {sup 60}Co and {sup 192}Ir. For lower energy radionuclides like {sup 169}Yb, bolus may be needed; and (iii) for the interstitial case, at least a 0.1 cm bolus is advised for {sup 60}Co to avoid underdosing superficial target layers. For {sup 192}Ir and {sup 169}Yb, no bolus is needed. For those cases where no bolus is needed, its use might be detrimental as the lack of radiation scatter may be beneficial to the patient, although the 2% tolerance for dose calculation accuracy recommended in the AAPM TG-56 report is not fulfilled.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS2014

Gradient Calculation Methods on Arbitrary Polyhedral Unstructured Meshes for Cell-Centered CFD Solvers

A survey of gradient reconstruction methods for cell-centered data on unstructured meshes is conducted within the scope of accuracy assessment. Formal order of accuracy, as well as error magnitudes for each of the studied methods, are evaluated on a complex mesh of various cell types through consecutive local scaling of an analytical test function. The tests highlighted several gradient operator choices that can consistently achieve 1st order accuracy regardless of cell type and shape. The tests further offered error comparisons for given cell types, leading to the observation that the "ideal" gradient operator choice is not universal. Practical implications of the results are explored via CFD solutions of a 2D inviscid standing vortex, portraying the discretization error properties. A relatively naive, yet largely unexplored, approach of local curvilinear stencil transformation exhibited surprisingly favorable properties

Meshes↗
DOE OSTI2017

First-principles Green-Kubo method for thermal conductivity calculations

We present a first-principles approach to calculate the phonon thermal conductivity based on the Green-Kubo formalism. In this approach, the density functional theory energy is distributed to each atom, and a two-step method in the molecular dynamics is introduced to avoid the atomic position R wrapping problem in a periodic system when the heat current is calculated. We show that this first-principles Green-Kubo approach is particularly suitable for disordered systems like amorphous and liquid, where the thermal conductivities are small due to strong phonon scattering but difficult to be calculated using anharmonic interaction energy. We have applied our method to liquid Ar, liquid Si, and amorphous Si. In this work, the calculated thermal conductivities agree well with previous theoretical and experimental results. We have also compared our method to previous works combining first-principles simulations with the Green-Kubo formalism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Quantum mechanics of a constrained particle on an ellipsoid: Bein formalism and Geometric momentum

In this work we apply the Dirac method in order to obtain the classical relations for a particle on an ellipsoid. We also determine the quantum mechanical form of these relations by using Dirac quantization. Then by considering the canonical commutation relations between the position and momentum operators in terms of curved coordinates, we try to propose the suitable representations for momentum operator that satisfy the obtained commutators between position and momentum in Euclidean space. We see that our representations for momentum operators are the same as geometric one.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1987

Use of a minimum rate of change formalism to quantify variability of extragalactic X-ray sources

A method to obtain rigorous, quantitative constraints on the rate of variability is suggested. The method is motivated by the case when the existence of time variability is unequivocal, but the statistical uncertainties are too large to apply more direct methods such as power spectrum analysis. Conceptually the data are fitted to a function of time and a set of free parameters. The method of Lagrange multipliers is used to solve for that parameter set which minimizes the value of the derivative at time t(m). The result can be related physically to the minimum efficiency with which rest mass must be converted to radiation energy. Slightly different formulations of the general principal are used to estimate maximum source size scales associated with the variability.

Schwartz, Daniel A.↗
DOE OSTI2025

A Methodology for the Analysis of Water Oxidation Electrocatalysts in the Absence of Limiting Current that Avoids the Pitfalls of Existing Methods

Water oxidation is an important reaction studied as a way to generate electrons from water, to promote water splitting and the formation of green hydrogen. When using electrodes to drive homogeneous water oxidation catalysis, cyclic voltammograms are analyzed to provide catalytic rate constants. There are two main methods, foot-of-the-wave analysis (FOWA) and limiting current analysis. FOWA relies on approximations inherent to analyzing water oxidation catalysis, such as determining the formal potential of the catalytic intermediate, E 0 cat . Limiting current methods are the optimal way to analyze catalyst performance but rely on observable limiting current, which is virtually never seen in water oxidation. To avoid those issues, a method is proposed for analyzing nonideal cyclic voltammetry waveshapes in water oxidation: by analyzing rate data across a large range of potentials, an optimal potential, E 0 cat , can be obtained, where catalytic current, i cat , is nearly independent of scan rate and has a linear dependency on buffer concentration. Here, the method is applied to four homogeneous water oxidation catalysts with prior extensive electrochemical elucidation, all of which lack an ideal, purely kinetic waveshape in cyclic voltammetry. Application of the method avoids the biases of the other methods cited for the kinetic analyses of water oxidation catalysts.

14 SOLAR ENERGY↗
NASA NTRS1992

Design and Analysis Techniques for Concurrent Blackboard Systems

Blackboard systems are a natural progression of knowledge-based systems into a more powerful problem solving technique. They provide a way for several highly specialized knowledge sources to cooperate to solve large, complex problems. Blackboard systems incorporate the concepts developed by rule-based and expert systems programmers and include the ability to add conventionally coded knowledge sources. The small and specialized knowledge sources are easier to develop and test, and can be hosted on hardware specifically suited to the task that they are solving. The Formal Model for Blackboard Systems was developed to provide a consistent method for describing a blackboard system. A set of blackboard system design tools has been developed and validated for implementing systems that are expressed using the Formal Model. The tools are used to test and refine a proposed blackboard system design before the design is implemented. My research has shown that the level of independence and specialization of the knowledge sources directly affects the performance of blackboard systems. Using the design, simulation, and analysis tools, I developed a concurrent object-oriented blackboard system that is faster, more efficient, and more powerful than existing systems. The use of the design and analysis tools provided the highly specialized and independent knowledge sources required for my concurrent blackboard system to achieve its design goals.

Mcmanus, John William↗
DOE OSTI2014

Rashba-Zeeman-effect-induced spin filtering energy windows in a quantum wire

We perform a numerical study on the spin-resolved transport in a quantum wire (QW) under the modulation of both Rashba spin-orbit coupling (SOC) and a perpendicular magnetic field by using the developed Usuki transfer-matrix method in combination with the Landauer-Büttiker formalism. Wide spin filtering energy windows can be achieved in this system for unpolarized spin injection. In addition, both the width of energy window and the magnitude of spin conductance within these energy windows can be tuned by varying Rashba SOC strength, which can be apprehended by analyzing the energy dispersions and spin-polarized density distributions inside the QW, respectively. Further study also demonstrates that these Rashba-SOC-controlled spin filtering energy windows show a strong robustness against disorders. These findings may not only benefit to further understand the spin-dependent transport properties of a QW in the presence of external fields but also provide a theoretical instruction to design a spin filter device.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Spin projection with double hybrid density functional theory

A spin projected double-hybrid density functional theory is presented that accounts for different scaling of opposite and same spin terms in the second order correction. This method is applied to three dissociation reactions which in the unprojected formalism exhibit significant spin contamination with higher spin states. This gives rise to a distorted potential surface and can lead to poor geometries and energies. The projected method presented is shown to improve the description of the potential over unprojected double hybrid density functional theory. Comparison is made with the reference states of the two double hybrid functionals considered here (B2PLYP and mPW2PLYP) in which the projected potential surface is degraded by an imbalance in the description of dynamic and static correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Communication: Application of state-specific multireference coupled cluster methods to core-level excitations

The concept of the model space underlying multireference coupled-cluster (MRCC) formulations is a powerful tool to deal with complex correlation effects for various electronic states. Here, we demonstrate that iterative state-specific MRCC methods (SS-MRCC) based on properly defined model spaces can be used to describe core-level excited states even when canonical Hartree-Fock orbitals are utilized. We show that the SS-MRCC models with single and double excitations (SSMRCCSD) are comparable in accuracy to high-level single reference equation-of-motion coupled cluster (EOMCC) formalism. We also demonstrate that the SS-MRCC methods are capable of providing high accuracy results without experiencing numerical problems of the EOMCC methods.

coupled cluster↗
DOE OSTI2013

Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules

In the theory of anharmonic vibrations of a polyatomic molecule, mixing the zero-order vibrational states due to cubic, quartic and higher-order terms in the potential energy expansion leads to the appearance of more-or-less isolated blocks of states (also called polyads), connected through multiple resonances. Such polyads of states can be characterized by a common secondary integer quantum number. This polyad quantum number is defined as a linear combination of the zero-order vibrational quantum numbers, attributed to normal modes, multiplied by non-negative integer polyad coefficients, which are subject to definition for any particular molecule. According to Kellman's method [J. Chem. Phys. 93, 6630 (1990)], the corresponding formalism can be conveniently described using vector algebra. In the present work, a systematic consideration of polyad quantum numbers is given in the framework of the canonical Van Vleck perturbation theory (CVPT) and its numerical-analytic operator implementation for reducing the Hamiltonian to the quasi-diagonal form, earlier developed by the authors. It is shown that CVPT provides a convenient method for the systematic identification of essential resonances and the definition of a polyad quantum number. The method presented is generally suitable for molecules of significant size and complexity, as illustrated by several examples of molecules up to six atoms. The polyad quantum number technique is very useful for assembling comprehensive basis sets for the matrix representation of the Hamiltonian after removal of all non-resonance terms by CVPT. In addition, the classification of anharmonic energy levels according to their polyad quantum numbers provides an additional means for the interpretation of observed vibrational spectra.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections

We demonstrate that though exact in principle, the expansion of the total molecular wave function as a sum over adiabatic Born-Oppenheimer (BO) vibronic states makes inclusion of the second-derivative nonadiabatic energy term near conical intersections practically problematic. In order to construct a well-behaved molecular wave function that has density at a conical intersection, the individual BO vibronic states in the summation must be discontinuous. When the second-derivative nonadiabatic terms are added to the Hamiltonian, singularities in the diagonal BO corrections (DBOCs) of the individual BO states arise from these discontinuities. In contrast to the well-known singularities in the first-derivative couplings at conical intersections, these singularities are non-integrable, resulting in undefined DBOC matrix elements. Though these singularities suggest that the exact molecular wave function may not have density at the conical intersection point, there is no physical basis for this constraint. Instead, the singularities are artifacts of the chosen basis of discontinuous functions. We also demonstrate that continuity of the total molecular wave function does not require continuity of the individual adiabatic nuclear wave functions. We classify nonadiabatic molecular dynamics methods according to the constraints placed on wave function continuity and analyze their formal properties. Based on our analysis, it is recommended that the DBOC be neglected when employing mixed quantum-classical methods and certain approximate quantum dynamical methods in the adiabatic representation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Discrete Fourier transforms of nonuniformly spaced data

Time series or spatial series of measurements taken with nonuniform spacings have failed to yield fully to analysis using the Discrete Fourier Transform (DFT). This is due to the fact that the formal DFT is the convolution of the transform of the signal with the transform of the nonuniform spacings. Two original methods are presented for deconvolving such transforms for signals containing significant noise. The first method solves a set of linear equations relating the observed data to values defined at uniform grid points, and then obtains the desired transform as the DFT of the uniform interpolates. The second method solves a set of linear equations relating the real and imaginary components of the formal DFT directly to those of the desired transform. The results of numerical experiments with noisy data are presented in order to demonstrate the capabilities and limitations of the methods.

Swan, P. R.↗
NASA NTRS2008

Applications of the Hybrid Theory to the Scattering of Electrons from HE+ and Li++ and Resonances in these Systems

Applications of the hybrid theory to the scattering of electrons from Ile+ and Li++ and resonances in these systems, A. K. Bhatia, NASA/Goddard Space Flight Center- The Hybrid theory of electron-hydrogen elastic scattering [I] is applied to the S-wave scattering of electrons from He+ and Li++. In this method, both short-range and long-range correlations are included in the Schrodinger equation at the same time. Phase shifts obtained in this calculation have rigorous lower bounds to the exact phase shifts and they are compared with those obtained using the Feshbach projection operator formalism [2], the close-coupling approach [3], and Harris-Nesbet method [4]. The agreement among all the calculations is very good. These systems have doubly-excited or Feshbach resonances embedded in the continuum. The resonance parameters for the lowest ' S resonances in He and Li+ are calculated and they are compared with the results obtained using the Feshbach projection operator formalism [5,6]. It is concluded that accurate resonance parameters can be obtained by the present method, which has the advantage of including corrections due to neighboring resonances and the continuum in which these resonances are embedded.

Bhatia, Anand K.↗