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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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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

SU-E-T-385: Evaluation of DVH Change for PTV Due to Patient Weight Loss in Prostate VMAT Using Gaussian Error Function

Purpose: We proposed a method to predict the change of dose-volume histogram (DVH) for PTV due to patient weight loss in prostate volumetric modulated arc therapy (VMAT). This method is based on a pre-calculated patient dataset and DVH curve fitting using the Gaussian error function (GEF). Methods: Pre-calculated dose-volume data from patients having weight loss in prostate VMAT was employed to predict the change of PTV coverage due to reduced depth in external contour. The effect of patient weight loss in treatment was described by a prostate dose-volume factor (PDVF), which was evaluated by the prostate PTV. Along with the PDVF, the GEF was used to fit into the DVH curve for the PTV. To predict a new DVH due to weight loss, parameters from the GEF describing the shape of DVH curve were determined. Since the parameters were related to the PDVF as per the specific reduced depth, we could first predict the PDVF at a reduced depth based on the prostate size from the pre-calculated dataset. Then parameters of the GEF could be determined from the PDVF to plot the new DVH for the PTV corresponding to the reduced depth. Results: A MATLAB program was built basing on the patient dataset with different prostate sizes. We input data of the prostate size and reduced depth of the patient into the program. The program then calculated the PDVF and DVH for the PTV considering the patient weight loss. The program was verified by different patient cases with various reduced depths. Conclusion: Our method can estimate the change of DVH for the PTV due to patient weight loss quickly without CT rescan and replan. This would help the radiation staff to predict the change of PTV coverage, when patient’s external contour reduced in prostate VMAT.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-E-J-164: Estimation of DVH Variation for PTV Due to Interfraction Organ Motion in Prostate VMAT Using Gaussian Error Function

Purpose: We developed a method to predict the change of DVH for PTV due to interfraction organ motion in prostate VMAT without repeating the CT scan and treatment planning. The method is based on a pre-calculated patient database with DVH curves of PTV modelled by the Gaussian error function (GEF). Methods: For a group of 30 patients with different prostate sizes, their VMAT plans were recalculated by shifting their PTVs 1 cm with 10 increments in the anterior-posterior, left-right and superior-inferior directions. The DVH curve of PTV in each replan was then fitted by the GEF to determine parameters describing the shape of curve. Information of parameters, varying with the DVH change due to prostate motion for different prostate sizes, was analyzed and stored in a database of a program written by MATLAB. Results: To predict a new DVH for PTV due to prostate interfraction motion, prostate size and shift distance with direction were input to the program. Parameters modelling the DVH for PTV were determined based on the pre-calculated patient dataset. From the new parameters, DVH curves of PTVs with and without considering the prostate motion were plotted for comparison. The program was verified with different prostate cases involving interfraction prostate shifts and replans. Conclusion: Variation of DVH for PTV in prostate VMAT can be predicted using a pre-calculated patient database with DVH curve fitting. The computing time is fast because CT rescan and replan are not required. This quick DVH estimation can help radiation staff to determine if the changed PTV coverage due to prostate shift is tolerable in the treatment. However, it should be noted that the program can only consider prostate interfraction motions along three axes, and is restricted to prostate VMAT plan using the same plan script in the treatment planning system.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Density-functional errors in ionization potential with increasing system size

This work investigates the effects of molecular size on the accuracy of density-functional ionization potentials for a set of 28 hydrocarbons, including series of alkanes, alkenes, and oligoacenes. As the system size increases, delocalization error introduces a systematic underestimation of the ionization potential, which is rationalized by considering the fractional-charge behavior of the electronic energies. The computation of the ionization potential with many density-functional approximations is not size-extensive due to excessive delocalization of the incipient positive charge. While inclusion of exact exchange reduces the observed errors, system-specific tuning of long-range corrected functionals does not generally improve accuracy. These results emphasize that good performance of a functional for small molecules is not necessarily transferable to larger systems.

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

An inverse problem strategy based on forward model evaluations: Gradient-based optimization without adjoint solves

This study presents a new nonlinear programming formulation for the solution of inverse problems. First, a general inverse problem formulation based on the compliance error functional is presented. The proposed error functional enables the computation of the Lagrange multipliers, and thus the first order derivative information, at the expense of just one model evaluation. Therefore, the calculation of the Lagrange multipliers does not require the solution of the computationally intensive adjoint problem. This leads to significant speedups for large-scale, gradient-based inverse problems.

42 ENGINEERING↗
DOE OSTI2014

SU-E-T-432: A Rapid and Comprehensive Procedure for Daily Proton QA

Purpose: The objective is to develop a rapid and comprehensive daily QA procedure implemented at the S. Lee Kling Proton Therapy Center at Barnes-Jewish Hospital. Methods: A scribed phantom with imbedded fiducials is used for checking lasers accuracy followed by couch isocentricity and for X-ray imaging congruence with isocenter. A Daily QA3 device (Sun Nuclear, FL) was used to check output, range and profiles. Five chambers in the central region possess various build-ups. After converting the thickness of the inherent build-ups into water equivalent thickness (WET) for proton, range of any beam can be checked with additional build-up on the Daily QA3 device. In our procedure, 3 beams from 3 bands (large, small and deep) with nominal range of 20 cm are checked daily. 17cm plastic water with WET of 16.92cm are used as additional build-up so that four chambers sit on the SOBP plateau at various depths and one sit on the distal fall off. Reading from the five chambers are fitted to an error function that has been parameterized to match the SOBP with the same nominal range. Shifting of the error function to maximize the correlation between measurements and the error function is deemed as the range shift from the nominal value. Results: We have found couch isocentricity maintained over 180 degrees. Imaging system exhibits accuracy in regard to imaging and mechanical isocenters. Ranges are within 1mm accuracy from measurements in water tank, and sensitive to change of sub-millimeter. Data acquired since the start of operation show outputs, profiles and range stay within 1% or 1mm from baselines. The whole procedure takes about 40 minutes. Conclusion: Taking advantage of the design of Daily QA3 device turns the device originally designed for photon and electron into a comprehensive and rapid tool for proton daily QA.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Solution of D dimensional Dirac equation for hyperbolic tangent potential using NU method and its application in material properties

The analytical solution of D-dimensional Dirac equation for hyperbolic tangent potential is investigated using Nikiforov-Uvarov method. In the case of spin symmetry the D dimensional Dirac equation reduces to the D dimensional Schrodinger equation. The D dimensional relativistic energy spectra are obtained from D dimensional relativistic energy eigen value equation by using Mat Lab software. The corresponding D dimensional radial wave functions are formulated in the form of generalized Jacobi polynomials. The thermodynamically properties of materials are generated from the non-relativistic energy eigen-values in the classical limit. In the non-relativistic limit, the relativistic energy equation reduces to the non-relativistic energy. The thermal quantities of the system, partition function and specific heat, are expressed in terms of error function and imaginary error function which are numerically calculated using Mat Lab software.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Using the Diffusion Equation to Predict CST Resin Breakthroughs - 19051

The crystalline silicotitanate, CST, resin manufactured by UOP Honeywell is well-suited for single-use decontamination of caustic liquid wastes at Hanford and Savannah River Sites. There are many measurements of column loading and breakthrough for CST resin decontamination of Cs-137 in various Hanford and SRS waste simulants. Such measurements provide a very good basis for estimating CST resin demand and these more refined predictions make the CST column loading as efficient as possible given the very expensive CST resin. Although there are a variety of tools for predicting chromatographic resin column performance, [1-4], there is a particularly useful method that is suitable as a simple spreadsheet model [4]. This spreadsheet model is an analytical error function for the mass transfer zone (mtz) diffusion width in resin columns and is well-suited for resin breakthrough and column loading. This paper describes just such an error function spreadsheet model and how well the error function agrees with more traditional models and fits the observed small scale breakthrough curves for CST that can then better predict large scale column loading efficiency. The very high sorption of Cs onto CST tends to be slower than that of other lower sorption resins and as a result of the slow CST kinetics, there is also a marked asymmetry in many CST breakthrough curves. The CST breakthrough asymmetry is largely due to the distribution of CST particle sizes because smaller particles sorb much faster than larger particles. It is then the smaller particles that determine the leading mtz at a decontamination factor of 1,000 breakthrough and therefore the decontamination efficiency for a given loading. The larger CST particles correspondingly determine the tailing mtz width and therefore the overall loading efficiency and it is important to model both leading and tailing mtz widths to best optimize CST for a particular Cs-137 decontamination application. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Nodal variational principle for excited states

It is proven that the exact excited-state wave function and energy may be obtained by minimizing the energy expectation value of trial wave functions that are constrained only to have the correct nodes of the state of interest. This excited-state nodal minimum principle has the advantage that it requires neither minimization with the constraint of wave-function orthogonality to all lower eigenstates nor the antisymmetry of the trial wave functions. It is also found that the minimization over the entire space can be partitioned into several interconnected minimizations within the individual nodal regions, and the exact excited-state energy may be obtained by a minimization in just one or several of these nodal regions. For the proofs of the theorem, it is observed that the many-electron eigenfunction (excited state as well as ground state), restricted to a nodal region, is equivalent to a ground-state wave function of one electron in a higher-dimensional space; and, alternatively, an explicit excited-state energy variational expression is utilized by generalizing the Jacobi method of multiplicative variation. In corollaries, error functions are constructed for cases for which the nodes are not necessarily exact. The exact nodes minimize the energy error functions with respect to nodal variations. In conclusion, simple numerical illustrations of the error functions are presented.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Kinetic modelling for zinc (II) ions biosorption onto Luffa cylindrica

The biosorption of Zinc (II) ions onto a biomaterial - Luffa cylindrica has been studied. This biomaterial was characterized by elemental analysis, surface area, pore size distribution, scanning electron microscopy, and the biomaterial before and after sorption, was characterized by Fourier Transform Infra Red (FTIR) spectrometer. The kinetic nonlinear models fitted were Pseudo-first order, Pseudo-second order and Intra-particle diffusion. A comparison of non-linear regression method in selecting the kinetic model was made. Four error functions, namely coefficient of determination (R{sup 2}), hybrid fractional error function (HYBRID), average relative error (ARE), and sum of the errors squared (ERRSQ), were used to predict the parameters of the kinetic models. The strength of this study is that a biomaterial with wide distribution particularly in the tropical world and which occurs as waste material could be put into effective utilization as a biosorbent to address a crucial environmental problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Halogen Thermochemistry Assessed with Density Functional Theory: Systematic Errors, Swift Corrections and Effects on Electrochemistry

Abstract Despite its sizable errors, density functional theory (DFT) is extensively used to evaluate thermochemical properties of gases, liquids and their interfaces with solids. As numerous halogen‐containing compounds appear as reactants, products and/or electrolytes in electrochemical reactions, and ionic effects are currently an active area of research, it is important to evaluate the accuracy of DFT for halogen thermochemistry. Herein, we assess the formation energies of interhalogens, hydrogen halides, diatomic and atomic halogens and their ions using six widespread functionals at the GGA, meta‐GGA and hybrid levels. We observe that DFT errors with respect to experiments are correlated with the electronegativity of the species and there are systematic trends across functionals, such that swift corrections were devised. Specifically, the average of the mean absolute errors for the six functionals decreased from 0.19 eV before the corrections to 0.08 eV after them. Besides, the overall maximum absolute error (MAX) decreased from 0.76 to 0.44 eV and the average of the MAXs decreased from 0.51 to 0.24 eV. Finally, we illustrate the qualitative and quantitative impact of gas‐phase errors on the predictions of surface Pourbaix diagrams.

Chemistry↗
DOE OSTI2018

A new computational approach for the solutions of generalized pantograph-delay differential equations

In this study, a new computational approach is presented to solve the generalized pantograph-delay differential equations (PDDEs). The solutions obtained by our scheme represent by a linear combination of a special kind of basis functions, and can be deduced in a straightforward manner. Firstly, using the least squares approximation method and the Lagrange-multiplier method, the given PDDE is converted to a linear system of algebraic equations, and those unknown coefficients of the solution of the problem are determined by solving this linear system. Secondly, a PDDE related to the error function of the approximate solution is constructed based on the residual error function technique, and error estimation is presented for the suggested method. The convergence of the approximate solution is proved. Several numerical examples are given to demonstrate the accuracy and efficiency. Comparisons are made between the proposed method and other existing methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Solution of D dimensional Dirac equation for coulombic potential using NU method and its thermodynamics properties

The analytical solution of Ddimensional Dirac equation for Coulombic potential is investigated using Nikiforov-Uvarov method. The D dimensional relativistic energy spectra are obtained from relativistic energy eigenvalue equation by using Mat Lab software.The corresponding D dimensional radial wave functions are formulated in the form of generalized Jacobi and Laguerre Polynomials. In the non-relativistic limit, the relativistic energy equation reduces to the non-relativistic energy which will be applied to determine some thermodynamical properties of the system. The thermodynamical properties of the system are expressed in terms of error function and imaginary error function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Development of a video image-based QA system for the positional accuracy of dynamic tumor tracking irradiation in the Vero4DRT system

Purpose: To develop and evaluate a new video image-based QA system, including in-house software, that can display a tracking state visually and quantify the positional accuracy of dynamic tumor tracking irradiation in the Vero4DRT system. Methods: Sixteen trajectories in six patients with pulmonary cancer were obtained with the ExacTrac in the Vero4DRT system. Motion data in the cranio–caudal direction (Y direction) were used as the input for a programmable motion table (Quasar). A target phantom was placed on the motion table, which was placed on the 2D ionization chamber array (MatriXX). Then, the 4D modeling procedure was performed on the target phantom during a reproduction of the patient’s tumor motion. A substitute target with the patient’s tumor motion was irradiated with 6-MV x-rays under the surrogate infrared system. The 2D dose images obtained from the MatriXX (33 frames/s; 40 s) were exported to in-house video-image analyzing software. The absolute differences in the Y direction between the center of the exposed target and the center of the exposed field were calculated. Positional errors were observed. The authors’ QA results were compared to 4D modeling function errors and gimbal motion errors obtained from log analyses in the ExacTrac to verify the accuracy of their QA system. The patients’ tumor motions were evaluated in the wave forms, and the peak-to-peak distances were also measured to verify their reproducibility. Results: Thirteen of sixteen trajectories (81.3%) were successfully reproduced with Quasar. The peak-to-peak distances ranged from 2.7 to 29.0 mm. Three trajectories (18.7%) were not successfully reproduced due to the limited motions of the Quasar. Thus, 13 of 16 trajectories were summarized. The mean number of video images used for analysis was 1156. The positional errors (absolute mean difference + 2 standard deviation) ranged from 0.54 to 1.55 mm. The error values differed by less than 1 mm from 4D modeling function errors and gimbal motion errors in the ExacTrac log analyses (n = 13). Conclusions: The newly developed video image-based QA system, including in-house software, can analyze more than a thousand images (33 frames/s). Positional errors are approximately equivalent to those in ExacTrac log analyses. This system is useful for the visual illustration of the progress of the tracking state and for the quantification of positional accuracy during dynamic tumor tracking irradiation in the Vero4DRT system.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-F-T-548: An Extraction Method for Correction of Detector Volume Effect in Small Field Profile Measurement

Purpose: To investigate the appropriateness of Gaussian detector response function in SRS profile measurement. Methods: In-air profile data for a 6MV beam were collected by using ionization chambers and radiochromic film. Two ionization chambers (FC65-G(IBA) and PinPoint(PTWTW31009)) were used to scan the beam profile. Film was used to measure the beam penumbra. A half-blocked beam was acquired with stepping size of 0.2mm and gradient of the measured profile represents the detector response function. The field widths of 2cm and 3cm were measured at SAD. Two detector response functions were evaluated, i.e. a traditional single Gaussian and a three-Gaussian symmetric function. Two corresponding models were used to fit measured data. One was error functions with one shaping parameter. The other model was a symmetrical superposition of three sets of error functions with fixed separation and two different shaping parameters. In both fitting, resultant Gaussian kernels and corresponding σs could be calculated analytically. SNR of the fitted curves were obtained and compared. Results: Our measured data indicated that the ionization chambers had a three-peak response function. From the first modeling, SNR for FC65-G were 36.0dB and 38.3dB for 2cm and 3cm field respectively. The corresponding SNR for the PinPoint were 43.6dB and 42.5dB. From the second modeling, SNR for FC65-G were 42.5dB and 47.4dB for 2cm and 3cm field respectively. The corresponding SNR for the PinPoint were 44.0dB and 44.5 dB. Three-gaussian model had an observable improvement for FC65-G chamber. Film measured penumbra was 3–5 times smaller than that of ionization-chambers. Conclusion: Superposition of three Gaussian kernels resembles the detector response due to central electrode and chamber wall and results in a better fitting to the measurement data than a single Gaussian kernel. Our study indicated that the Three-Gaussian model was more suitable for the detector with sigma comparable to penumbra width.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Effects of Dufour and fractional derivative on unsteady natural convection flow over an infinite vertical plate with constant heat and mass fluxes

In this paper, we analyze the effects of Dufour number and fractional-order derivative on unsteady natural convection flow of a viscous and incompressible fluid over an infinite vertical plate with constant heat and mass fluxes. The fractional constitutive model is obtained using fractional calculus approach. The Caputo fractional derivative operator is used in this problem. The dimensionless system of equations has been solved by employing Laplace transformation technique. Closed form solutions for concentration, temperature and velocity are presented in the form of Wright function and complementary error function. Effects of fractional and physical parameters on temperature and velocity profiles are illustrated graphically.

97 MATHEMATICS AND COMPUTING↗