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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity in the atomic orbital basis set to reduce the scaling of computational effort with respect to molecular size. Here, we extend those algorithms to calculate the analytic gradient and nonadiabatic coupling vectors for SA-CASSCF. Combining the low computational scaling with acceleration from graphical processing units allows us to perform SA-CASSCF geometry optimizations for molecules with more than 1000 atoms. The new approach will make minimal energy conical intersection searches and nonadiabatic dynamics routine for molecular systems with O(10{sup 2}) atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Manipulating strong electromagnetic fields with the average transverse momentum of relativistic nuclear collisions

Abstract We show that an event-shape engineering based on the mean transverse momentum of charged hadrons, $$[p_t]$$ [ p t ] , provides an optimal handle on the strength of the magnetic field created in central heavy-ion collisions at high energy. This is established through quantitative evaluations of the correlation existing between the event-by-event magnetic field produced by the spectator protons in 5.02 TeV Pb + Pb collisions and the event-by-event $$[p_t]$$ [ p t ] at a given collision centrality. We argue that the event selection based on $$[p_t]$$ [ p t ] provides a better handle on the magnetic field than the more traditional selection based on the event ellipticities. Advantages brought by this new method for the experimental search of the chiral magnetic effect are discussed.

Giacalone, Giuliano (ORCID:0000000287761034)↗
DOE OSTI2016

Frame average optimization of cine-mode EPID images used for routine clinical in vivo patient dose verification of VMAT deliveries

Purpose: The in vivo 3D dose delivered to a patient during volumetric modulated arc therapy (VMAT) delivery can be calculated using electronic portal imaging device (EPID) images. These images must be acquired in cine-mode (i.e., “movie” mode) in order to capture the time-dependent delivery information. The angle subtended by each cine-mode EPID image during an arc can be changed via the frame averaging number selected within the image acquisition software. A large frame average number will decrease the EPID’s angular resolution and will result in a decrease in the accuracy of the dose information contained within each image. Alternatively, less EPID images acquired per delivery will decrease the overall 3D patient dose calculation time, which is appealing for large-scale clinical implementation. Therefore, the purpose of this study was to determine the optimal frame average value per EPID image, defined as the highest frame averaging that can be used without an appreciable loss in 3D dose reconstruction accuracy for VMAT treatments. Methods: Six different VMAT plans and six different SBRT-VMAT plans were delivered to an anthropomorphic phantom. Delivery was carried out on a Varian 2300ix model linear accelerator (Linac) equipped with an aS1000 EPID running at a frame acquisition rate of 7.5 Hz. An additional PC was set up at the Linac console area, equipped with specialized frame-grabber hardware and software packages allowing continuous acquisition of all EPID frames during delivery. Frames were averaged into “frame-averaged” EPID images using MATLAB. Each frame-averaged data set was used to calculate the in vivo dose to the patient and then compared to the single EPID frame in vivo dose calculation (the single frame calculation represents the highest possible angular resolution per EPID image). A mean percentage dose difference of low dose (<20% prescription dose) and high dose regions (>80% prescription dose) was calculated for each frame averaged scenario for each plan. The authors defined their unacceptable loss of accuracy as no more than a ±1% mean dose difference in the high dose region. Optimal frame average numbers were then determined as a function of the Linac’s average gantry speed and the dose per fraction. Results: The authors found that 9 and 11 frame averages were suitable for all VMAT and SBRT-VMAT treatments, respectively. This resulted in no more than a 1% loss to any of the dose region’s mean percentage difference when compared to the single frame reconstruction. The optimized number was dependent on the treatment’s dose per fraction and was determined to be as high as 14 for 12 Gy/fraction (fx), 15 for 8 Gy/fx, 11 for 6 Gy/fx, and 9 for 2 Gy/fx. Conclusions: The authors have determined an optimal EPID frame averaging number for multiple VMAT-type treatments. These are given as a function of the dose per fraction and average gantry speed. These optimized values are now used in the authors’ clinical, 3D, in vivo patient dosimetry program. This provides a reduction in calculation time while maintaining the authors’ required level of accuracy in the dose reconstruction.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2019

Image quality and diagnostic accuracy of complex-averaged high b value images in diffusion-weighted MRI of prostate cancer

Purpose: To evaluate the impact of complex-averaging on image quality (IQ) and diagnostic accuracy of acquired and calculated high b value (aHBV, cHBV) images in diffusion-weighted prostate MRI. Materials and methods: This retrospective study included 84 patients who underwent multiparametric prostate MRI at 3 Tesla without endorectal coil. DWIs were acquired at three different b values which included two lower b values (b = 50,900 s/mm{sup 2}) and one higher b value (aHBV at 2000 s/mm{sup 2}). The acquired data were postprocessed to generate two different types of trace-weighted images—using conventional magnitude-averaging and complex-averaging. Using lower b values (b = 50,900 s/mm{sup 2}) from both conventional and complex-averaged image sets, cHBV images (b = 2000 s/mm{sup 2}) and ADC maps were derived. All image sets were reviewed by two radiologists in different reading sessions to assess image quality and PIRADS. The diagnostic accuracy of different image sets for the detection of prostate lesions was performed by correlating PIRADS and Gleason scores. Results: Complex-averaging did not impact ADC values of the prostate lesions compared to magnitude-averaging (P = 0.08). Complex-averaging improved image quality of acquired high b value and calculated high b value images (P < 0.0001). Complex-averaging also improved the level of confidence (LOC) of the acquired high b value for both readers (P < 0.0001, P < 0.05), but only for reader A in calculated high b value (P < 0.0001). The image quality of calculated high b value images was not significantly different than acquired high b value images. The dataset combining complex-averaging and calculated high b value provided the highest diagnostic accuracy (but not statistically significant) for detection of the significant prostate lesion compared to the magnitude-averaged acquired high b value (79.55% vs. 72.73%; P = 0.317). The mean acquisition time for b = 2000 s/mm{sup 2} sequence (aHBV) was 6 min 30 s (± 1 min 16 s) out of a total of 28 min 31 s (± 4 min 26 s) for the entire mp-MRI protocol (approximately 25% of total scan time). Conclusion: Complex-averaging provides better image quality and level of confidence without significant impact on ADC values and diagnostic accuracy for detection of the significant prostate lesions . The calculated high b value images are also comparable to (and can substitute) the acquired high b value images which can help in reducing the imaging time.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS1992

Conservative-variable average states for equilibrium gas multi-dimensional fluxes

Modern split component evaluations of the flux vector Jacobians are thoroughly analyzed for equilibrium-gas average-state determinations. It is shown that all such derivations satisfy a fundamental eigenvalue consistency theorem. A conservative-variable average state is then developed for arbitrary equilibrium-gas equations of state and curvilinear-coordinate fluxes. Original expressions for eigenvalues, sound speed, Mach number, and eigenvectors are then determined for a general average Jacobian, and it is shown that the average eigenvalues, Mach number, and eigenvectors may not coincide with their classical pointwise counterparts. A general equilibrium-gas equation of state is then discussed for conservative-variable computational fluid dynamics (CFD) Euler formulations. The associated derivations lead to unique compatibility relations that constrain the pressure Jacobian derivatives. Thereafter, alternative forms for the pressure variation and average sound speed are developed in terms of two average pressure Jacobian derivatives. Significantly, no additional degree of freedom exists in the determination of these two average partial derivatives of pressure. Therefore, they are simultaneously computed exactly without any auxiliary relation, hence without any geometric solution projection or arbitrary scale factors. Several alternative formulations are then compared and key differences highlighted with emphasis on the determination of the pressure variation and average sound speed. The relevant underlying assumptions are identified, including some subtle approximations that are inherently employed in published average-state procedures. Finally, a representative test case is discussed for which an intrinsically exact average state is determined. This exact state is then compared with the predictions of recent methods, and their inherent approximations are appropriately quantified.

Iannelli, G. S.↗