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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

SU-E-T-670: Radiotherapy Vault Shielding Evaluation Method for a Flattening Filter-Free (FFF) Linac-Practical Considerations and Recommendations

Purpose: To date, there isn’t formal approach for flattening filter-free (FFF) linac vault shielding evaluation, thus, we propose an extension to NCRP#151 to accommodate the recent large number of FFF linac installations.Methods and Materials: We extended the approach in NCRP#151 to design two Truebeam vaults in our new cancer center for hypofractionated treatments. Monte Carlo calculations have characterized primary, scattered, leakage and neutron radiations from FFF-modes. These calculations have shown that: a) FFF primary beam is softer on the central-axis compared to flattening filtered (FF), b) the lateral dose profile is peaked on the central axis and less integral target current is required to generate the same tumor dose with the FF beam. Thus, the TVLs for FFF mode are smaller than those of the FF mode and the scatter functions of the FF mode (NCRP#151) may not be appropriate for FFF-mode, c) the neutron source strength and fluence for 18X-FFF is smaller than 18X-FF, but it is not of a concern here, no 18X-FFF-mode is available on the linac under investigation. Results: These barrier thickness are smaller (12% reduction on the average) than those computed for conventional FF mode with same realistic primary workload since, the primary TVLs used here are smaller and the WL is smaller than the conventional (almost half reduced), keeping the TADR in tolerance. Conclusions: A comprehensive method for shielding barrier calculations based on dedicated data for FFF-mode linacs is highly desired. Meanwhile, we provide an extension to NCRP#151 to accommodate the shielding design of such installations. It is also shown that if a vault is already designed for IMRT/VMAT and SABR hypofractionated treatments with FFF-mode linac, the vault can also be used for a FFF mode linac replacement, leaving some leeway for slightly higher workload on the FFF linac.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

SU-F-T-22: Clinical Implications When Using TG-186 (ACE) Heterogeneity Software

Purpose: The purpose of this study is to compare dosimetric calculations using traditional TG-43 formalism and Oncentra Brachy Advanced Collapsed cone Engine (ACE) TG-186 calculation algorithm in clinical setting. Methods: We analyzed dosimetry of four patients treated with accelerated partial breast irradiation using a multi-channel intracavitary device (SAVI). All patients were treated to 34 Gy in 10 fractions using a high-dose-rate (192) Ir source. The plans were designed and treated using the TG-43 model. ACE was used to assess the effect heterogeneity correction on various dosimetric parameters. Mass density was estimated using Hounsfield units. Results: Compared to TG-43 formalism, ACE estimated lower doses to targets and organs at risk. The mean difference was 19.8% (range 15.3–24.1%) for PTV-eval V200, 12.0% (range 9.7–17.7%) for PTV-eval V150, 4.3% (range 3.3–6.5%) for PTV-eval D95, 3.3% (range 1.4–5.4%) for PTV-eval D90, 5.4% (range 2.9–9.9%) for maximum rib dose, and 5.7% (2.4–7.4%) for maximum skin dose. There was no correlation between the magnitude of the difference and the PTV-eval volume, air volume, or tissue-applicator conformance. Conclusion: Based on our preliminary study, the TG-43 algorithm appears to overestimate the dose to targets and organs at risk when compared to the ACE TG-186 software. We hypothesize that air adjacent to the SAVI struts contributes to lack of scatter thereby contributing a significant difference in dose calculation when using ACE. We believe that ACE calculation provides a more realistic isodose distribution than TG-43. We plan to further investigate the impact of heterogeneity correction on brachytherapy planning for a wide variety of clinical scenarios, include skin, cervix/uterus, prostate, and lung.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Investigation of finite-volume methods to capture shocks and turbulence spectra in compressible flows

The aim of the present paper is to provide a comparison between several finite-volume methods of different numerical accuracy: the second-order Godunov method with PPM interpolation and the high-order finite-volume WENO method. In this work, the results show that while on a smooth problem the high-order method performs better than the second-order one, when the solution contains a shock all the methods collapse to first-order accuracy. In the context of the decay of compressible homogeneous isotropic turbulence with shocklets, the actual overall order of accuracy of the methods reduces to second-order, despite the use of fifth-order reconstruction schemes at cell interfaces. Most important, results in terms of turbulent spectra are similar regardless of the numerical methods employed, except that the PPM method fails to provide an accurate representation in the high-frequency range of the spectra. It is found that this specific issue comes from the slope-limiting procedure and a novel hybrid PPM/WENO method is developed that has the ability to capture the turbulent spectra with the accuracy of a high-order method, but at the cost of the second-order Godunov method. Overall, it is shown that virtually the same physical solution can be obtained much faster by refining a simulation with the second-order method and carefully chosen numerical procedures, rather than running a coarse high-order simulation. Our results demonstrate the importance of evaluating the accuracy of a numerical method in terms of its actual spectral dissipation and dispersion properties on mixed smooth/shock cases, rather than by the theoretical formal order of convergence rate.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

SU-E-T-517: Analytic Formalism to Compute in Real Time Dose Distributions Delivered by HDR Units

Purpose: Develop an analytical algorithm to compute the dose delivered by Ir-192 dwell positions with high accuracy using the 3-dimensional (3D) dose distribution of an HDR source. Using our analytical function, the dose delivered by an HDR unit as treatment progresses can be determined using the actual delivered temporal and positional data of each individual dwell. Consequently, true delivered dose can be computed when each catheter becomes active. We hypothesize that the knowledge of such analytical formulation will allow developing HDR systems with a real time treatment evaluation tool to avoid mistreatments. Methods: In our analytic formulation, the dose is computed by using the full anisotropic function data of the TG 43 formalism with 3D ellipsoidal function. The discrepancy between the planned dose and the delivered dose is computed using an analytic perturbation method over the initial dose distribution. This methodology speeds up the computation because only changes in dose discrepancies originated by spatial and temporal deviations are computed. A dose difference map at the point of interest is obtained from these functions and this difference can be shown during treatment in real time to examine the treatment accuracy. Results: We determine the analytical solution and a perturbation function for the 3 translational 3 rotational, and 1D temporal errors in source distributions. The analytic formulation is a sequence of simple equations that can be processed in any modern computer in few seconds. Because computations are based in an analytical solution, small deviations of the dose when sub-millimeter positional changes occur can be detected. Conclusions: We formulated an analytical method to compute 4D dose distributions and dose differences based on an analytical solution and perturbations to the original dose. This method is highly accurate and can be.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states

Here, in this work, we revisited the idea of using the coupled-cluster (CC) ground state formalism to target excited states. Our main focus was targeting doubly excited states and double core hole states. Typical equation-of-motion (EOM) approaches for obtaining these states struggle without higher-order excitations than doubles. We showed that by using a non-Aufbau determinant optimized via the maximum overlap method, the CC ground state solver can target higher energy states. Furthermore, just with singles and doubles (i.e., CCSD), we demonstrated that the accuracy of ΔCCSD and ΔCCSD(T) (triples) far surpasses that of EOM-CCSD for doubly excited states. The accuracy of ΔCCSD(T) is nearly exact for doubly excited states considered in this work. For double core hole states, we used an improved ansatz for greater numerical stability by freezing core hole orbitals. The improved methods, core valence separation (CVS)-ΔCCSD and CVS-ΔCCSD(T), were applied to the calculation of the double ionization potential of small molecules. Even without relativistic corrections, we observed qualitatively accurate results with CVS-ΔCCSD and CVS-ΔCCSD(T). Remaining challenges in ΔCC include the description of open-shell singlet excited states with the single-reference CC ground state formalism as well as excited states with genuine multireference character. The tools and intuition developed in this work may serve as a stepping stone toward directly targeting arbitrary excited states using ground state CC methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

On decoupling the integrals of cosmological perturbation theory

ABSTRACT Perturbation theory (PT) is often used to model statistical observables capturing the translation and rotation-invariant information in cosmological density fields. PT produces higher order corrections by integration over linear statistics of the density fields weighted by kernels resulting from recursive solution of the fluid equations. These integrals quickly become high dimensional and naively require increasing computational resources the higher the order of the corrections. Here, we show how to decouple the integrands that often produce this issue, enabling PT corrections to be computed as a sum of products of independent 1D integrals. Our approach is related to a commonly used method for calculating multiloop Feynman integrals in quantum field theory, the Gegenbauer Polynomial x-Space Technique. We explicitly reduce the three terms entering the 2-loop power spectrum, formally requiring 9D integrations, to sums over successive 1D radial integrals. These 1D integrals can further be performed as convolutions, rendering the scaling of this method Nglog Ng with Ng the number of grid points used for each fast Fourier transform. This method should be highly enabling for upcoming large-scale structure redshift surveys where model predictions at an enormous number of cosmological parameter combinations will be required by Monte Carlo Markov Chain searches for the best-fitting values.

Slepian, Zachary↗
DOE OSTI2016

The ReaxFF reactive force-field: Development, applications, and future directions

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. As a result, this article provides an overview of the development, application, and future directions of the ReaxFF method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Theoretical description of proton-deuteron interactions using exact two-body dynamics of the femtoscopic correlation method

Modeling proton-deuteron interactions is particularly challenging. Due the deuteron's large size, the interaction can extend over several femtometers. The degree to which it can be modeled as a two-body problem might also be questioned. One way to study these interactions is through femtoscopic correlation measurements of particle pairs, extracting information using available theoretical models. In this work, we examine two approaches for describing proton-deuteron correlations: the Lednický-Lyuboshits formalism and full numerical solutions of the Schrödinger equation. Here, our results show that the differences between these methods are significant. Furthermore, we demonstrate that incorporating higher-order partial waves—particularly the p wave—is essential for accurately capturing the dynamics of proton–deuteron interactions and the full potential of the strong force.

Nucleon induced nuclear reactions↗
DOE OSTI2025

Designing open quantum systems with known steady states: Davies generators and beyond

We provide a systematic framework for constructing generic models of nonequilibrium quantum dynamics with a target stationary (mixed) state. Our framework identifies (almost) all combinations of Hamiltonian and dissipative dynamics that relax to a steady state of interest, generalizing the Davies’ generator for dissipative relaxation at finite temperature to nonequilibrium dynamics targeting arbitrary stationary states. We focus on Gibbs states of stabilizer Hamiltonians, identifying local Lindbladians compatible therewith by constraining the rates of dissipative and unitary processes. Moreover, given terms in the Lindbladian not compatible with the target state, our formalism identifies the operations – including syndrome measurements and local feedback – one must apply to correct these errors. Our methods also reveal new models of quantum dynamics: for example, we provide a “measurement-induced phase transition” in which measurable two-point functions exhibit critical (power-law) scaling with distance at a critical ratio of the transverse field and rate of measurement and feedback. Time-reversal symmetry – defined naturally within our formalism – can be broken both in effectively classical and intrinsically quantum ways. Our framework provides a systematic starting point for exploring the landscape of dynamical universality classes in open quantum systems, as well as identifying new protocols for quantum error correction.

Guo, Jinkang [Department of Physics and Center for↗
DOE OSTI2019

Nonadiabatic molecular dynamics with decoherence and detailed balance under a density matrix ensemble formalism

The mixed quantum-classical nonadiabatic molecular dynamics (NAMD) is a powerful tool to study many phenomena, especially ultrafast carrier transport and cooling. Carrier decoherence and detailed balance are two major issues in NAMD. So far, there is no computationally inexpensive approach to incorporate both effects. While the decoherence effect can be easily included in the state density matrix formalism and the detailed balance can be included in surface hopping or the wave function collapse approach, it is difficult to include both of them in a unified formalism. In this work we introduce a state density matrix formalism (referred to as P-matrix) including both the decoherence and detailed balance effects for NAMD. This method is able to explicitly treat the decoherence between different pairs of adiabatic states. Moreover, the off-diagonal density matrix elements are divided into two parts, corresponding to energy-increasing and energy-decreasing transitions. The detailed balance is then enforced by a Boltzmann factor applied to the energy-increasing transition part. The P-matrix formalism is applied to study hot-hole cooling and transfer processes in Si quantum dot (QD) systems. The calculated hot-carrier relaxation time is consistent with experiments. In a QD-pair system, the hot-hole cooling time shows weak dependence on the QD spacing. However, the hot-carrier transfer rate from one QD to another is found to decrease exponentially with the QD-QD distance. When the QD spacing is small ( ~ 1 nm), the hot-carrier transfer can be very efficient. It is also shown that the explicit treatment of decoherence time is important in order to treat this hot-carrier transfer correctly.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

P -wave π π scattering and the ρ resonance from lattice QCD

Here we calculate the parameters describing elastic I = 1, P-wave ππ scattering using lattice QCD with 2 +1 flavors of clover fermions. Our calculation is performed with a pion mass of m π ≈ 320 MeV and a lattice size of L ≈ 3.6 fm. We construct the two-point correlation matrices with both quark-antiquark and two-hadron interpolating fields using a combination of smeared forward, sequential and stochastic propagators. The spectra in all relevant irreducible representations for total momenta |$\vec{P}$| ≤ $\sqrt{3}\frac{2π}{L}$ are extracted with two alternative methods: a variational analysis as well as multiexponential matrix fits. We perform an analysis using Lüscher’s formalism for the energies below the inelastic thresholds, and investigate several phase shift models, including possible nonresonant contributions. We find that our data are well described by the minimal Breit-Wigner form, with no statistically significant nonresonant component. In determining the ρ resonance mass and coupling we compare two different approaches: fitting the individually extracted phase shifts versus fitting the t-matrix model directly to the energy spectrum. We find that both methods give consistent results, and at a pion mass of am π = 0.18295 (36) stat obtain gρππ = 5.69(13) stat (16) sys , am ρ = 0.4609(16) stat (14) sys , and am ρ /am N = 0.7476(38) stat (23) sys , where the first uncertainty is statistical and the second is the systematic uncertainty due to the choice of fit ranges.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

SU-F-BRE-01: A Rapid Method to Determine An Upper Limit On a Radiation Detector's Correction Factor During the QA of IMRT Plans

Purpose: Discrepancies in the verification of the absorbed dose to water from an IMRT plan using a radiation dosimeter can be wither caused by 1) detector specific nonstandard field correction factors as described by the formalism of Alfonso et al. 2) inaccurate delivery of the DQA plan. The aim of this work is to develop a simple/fast method to determine an upper limit on the contribution of composite field correction factors to these discrepancies. Methods: Indices that characterize the non-flatness of the symmetrised collapsed delivery (VSC) of IMRT fields over detector-specific regions of interest were shown to be correlated with IMRT field correction factors. The indices introduced are the uniformity index (UI) and the mean fluctuation index (MF). Each one of these correlation plots have 10 000 fields generated with a stochastic model. A total of eight radiation detectors were investigated in the radial orientation. An upper bound on the correction factors was evaluated by fitting values of high correction factors for a given index value. Results: These fitted curves can be used to compare the performance of radiation dosimeters in composite IMRT fields. Highly water-equivalent dosimeters like the scintillating detector (Exradin W1) and a generic alanine detector have been found to have corrections under 1% over a broad range of field modulations (0 – 0.12 for MF and 0 – 0.5 for UI). Other detectors have been shown to have corrections of a few percent over this range. Finally, a full Monte Carlo simulations of 18 clinical and nonclinical IMRT field showed good agreement with the fitted curve for the A12 ionization chamber. Conclusion: This work proposes a rapid method to evaluate an upper bound on the contribution of correction factors to discrepancies found in the verification of DQA plans.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2016

Upwind methods for the Baer–Nunziato equations and higher-order reconstruction using artificial viscosity

This article is devoted to the numerical discretisation of the hyperbolic two-phase flow model of Baer and Nunziato. A special attention is paid on the discretisation of intercell flux functions in the framework of Finite Volume and Discontinuous Galerkin approaches, where care has to be taken to efficiently approximate the non-conservative products inherent to the model equations. Various upwind approximate Riemann solvers have been tested on a bench of discontinuous test cases. New discretisation schemes are proposed in a Discontinuous Galerkin framework following the criterion of Abgrall and the path-conservative formalism. A stabilisation technique based on artificial viscosity is applied to the high-order Discontinuous Galerkin method and compared against classical TVD-MUSCL Finite Volume flux reconstruction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Massively parallel and linear-scaling algorithm for second-order Moller–Plesset perturbation theory applied to the study of supramolecular wires

Here, we present a scalable cross-platform hybrid MPI/OpenMP/OpenACC implementation of the Divide–Expand–Consolidate (DEC) formalism with portable performance on heterogeneous HPC architectures. The Divide–Expand–Consolidate formalism is designed to reduce the steep computational scaling of conventional many-body methods employed in electronic structure theory to linear scaling, while providing a simple mechanism for controlling the error introduced by this approximation. Our massively parallel implementation of this general scheme has three levels of parallelism, being a hybrid of the loosely coupled task-based parallelization approach and the conventional MPI +X programming model, where X is either OpenMP or OpenACC. We demonstrate strong and weak scalability of this implementation on heterogeneous HPC systems, namely on the GPU-based Cray XK7 Titan supercomputer at the Oak Ridge National Laboratory. Using the “resolution of the identity second-order Moller–Plesset perturbation theory” (RI-MP2) as the physical model for simulating correlated electron motion, the linear-scaling DEC implementation is applied to 1-aza-adamantane-trione (AAT) supramolecular wires containing up to 40 monomers (2440 atoms, 6800 correlated electrons, 24 440 basis functions and 91 280 auxiliary functions). This represents the largest molecular system treated at the MP2 level of theory, demonstrating an efficient removal of the scaling wall pertinent to conventional quantum many-body methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

A review on snake robot testbeds in granular and restricted maneuverability spaces

Here this article reviews the state of the art in evaluating snake robots for small spaces such as a collapsed building where the snake is either locomoting in restricted maneuverability spaces, such as narrow pipes or tunnels, or pushing through granular regions, such as dirt and rubble. It makes recommendations on designing a testbed that can enable a comprehensive evaluation of a snake robot’s overall capability and an objective comparison of different snakes. A survey of 31 papers reveals that 20 testbeds were used to test snake robots in restricted maneuverability environments. All of those were built specifically to test a particular snake robot rather than for comparison with other snake robots, but each offers insights into designing comprehensive, comparative testbeds. The article analyzed these 20 testbeds in terms of how well they addressed the previously established disaster robotics metrics of scale (a dimensionless number) and four traversability elements, i.e. verticality, tortuosity, accessibility elements, and surface properties. This review suggests that two kinds of general testbeds are in need for the snake robot community: (1) a testbed with high physical fidelity for measuring suitability for a target application, and (2) a testbed which provides a dimensionless comparison of different snake robots. The review is expected to benefit the community in several ways. It can help form a consensus on a suite of metrics and test methods to incorporate into a testbed for evaluating and comparing different types of snake robots and capturing the performance of snake robots in more realistic work envelopes. The metrics and test methods can also pro-actively inform snake robot design as they offer more formally quantified work envelopes, thus accelerating technology transfer. The use of scale and traversability is expected to be applicable to robots in general.

42 ENGINEERING↗
DOE OSTI2013

TOWARD A COMPLETE ACCOUNTING OF ENERGY AND MOMENTUM FROM STELLAR FEEDBACK IN GALAXY FORMATION SIMULATIONS

We investigate the momentum and energy budget of stellar feedback during different stages of stellar evolution, and study its impact on the interstellar medium (ISM) using simulations of local star-forming regions and galactic disks at the resolution affordable in modern cosmological zoom-in simulations. In particular, we present a novel subgrid model for the momentum injection due to radiation pressure and stellar winds from massive stars during early, pre-supernova (pre-SN) evolutionary stages of young star clusters. Early injection of momentum acts to clear out dense gas in star-forming regions, hence limiting star formation. The reduced gas density mitigates radiative losses of thermal feedback energy from subsequent SN explosions. The detailed impact of stellar feedback depends sensitively on the implementation and choice of parameters. Somewhat encouragingly, we find that implementations in which feedback is efficient lead to approximate self-regulation of the global star formation efficiency. We compare simulation results using our feedback implementation to other phenomenological feedback methods, where thermal feedback energy is allowed to dissipate over timescales longer than the formal gas cooling time. We find that simulations with maximal momentum injection suppress star formation to a similar degree as is found in simulations adopting adiabatic thermal feedback. However, different feedback schemes are found to produce significant differences in the density and thermodynamic structure of the ISM, and are hence expected to have a qualitatively different impact on galaxy evolution.

79 ASTRONOMY AND ASTROPHYSICS↗