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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Direction-Modulated Brachytherapy for High-Dose-Rate Treatment of Cervical Cancer. I: Theoretical Design

Purpose: To demonstrate that utilization of the direction-modulated brachytherapy (DMBT) concept can significantly improve treatment plan quality in the setting of high-dose-rate (HDR) brachytherapy for cervical cancer. Methods and Materials: The new, MRI-compatible, tandem design has 6 peripheral holes of 1.3-mm diameter, grooved along a nonmagnetic tungsten-alloy rod (ρ = 18.0 g/cm{sup 3}), enclosed in Delrin tubing (polyoxymethylene, ρ = 1.41 g/cm{sup 3}), with a total thickness of 6.4 mm. The Monte Carlo N-Particle code was used to calculate the anisotropic {sup 192}Ir dose distributions. An in-house-developed inverse planning platform, geared with simulated annealing and constrained-gradient optimization algorithms, was used to replan 15 patient cases (total 75 plans) treated with a conventional tandem and ovoids (T and O) applicator. Prescription dose was 6 Gy. For replanning, we replaced the conventional tandem with that of the new DMBT tandem for optimization but left the ovoids in place and kept the dwell positions as originally planned. All DMBT plans were normalized to match the high-risk clinical target volume V100 coverage of the T and O plans. Results: In general there were marked improvements in plan quality for the DMBT plans. On average, D2cc for the bladder, rectum, and sigmoid were reduced by 0.59 ± 0.87 Gy (8.5% ± 28.7%), 0.48 ± 0.55 Gy (21.1% ± 27.2%), and 0.10 ± 0.38 Gy (40.6% ± 214.9%) among the 75 plans, with best single-plan reductions of 3.20 Gy (40.8%), 2.38 Gy (40.07%), and 1.26 Gy (27.5%), respectively. The high-risk clinical target volume D90 was similar, with 6.55 ± 0.96 Gy and 6.59 ± 1.06 Gy for T and O and DMBT, respectively. Conclusions: Application of the DMBT concept to cervical cancer allowed for improved organ at risk sparing while achieving similar target coverage on a sizeable patient population, as intended, by maximally utilizing the anatomic information contained in 3-dimensional imaging. A series of mechanical and clinical validations are to be followed.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Accelerating Monte Carlo molecular simulations by reweighting and reconstructing Markov chains: Extrapolation of canonical ensemble averages and second derivatives to different temperature and density conditions

Accurate determination of thermodynamic properties of petroleum reservoir fluids is of great interest to many applications, especially in petroleum engineering and chemical engineering. Molecular simulation has many appealing features, especially its requirement of fewer tuned parameters but yet better predicting capability; however it is well known that molecular simulation is very CPU expensive, as compared to equation of state approaches. We have recently introduced an efficient thermodynamically consistent technique to regenerate rapidly Monte Carlo Markov Chains (MCMCs) at different thermodynamic conditions from the existing data points that have been pre-computed with expensive classical simulation. This technique can speed up the simulation more than a million times, making the regenerated molecular simulation almost as fast as equation of state approaches. In this paper, this technique is first briefly reviewed and then numerically investigated in its capability of predicting ensemble averages of primary quantities at different neighboring thermodynamic conditions to the original simulated MCMCs. Moreover, this extrapolation technique is extended to predict second derivative properties (e.g. heat capacity and fluid compressibility). The method works by reweighting and reconstructing generated MCMCs in canonical ensemble for Lennard-Jones particles. In this paper, system's potential energy, pressure, isochoric heat capacity and isothermal compressibility along isochors, isotherms and paths of changing temperature and density from the original simulated points were extrapolated. Finally, an optimized set of Lennard-Jones parameters (ε, σ) for single site models were proposed for methane, nitrogen and carbon monoxide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Enhancing Neutron Beam Production with a Convoluted Moderator

We describe a new concept for a neutron moderating assembly resulting in the more efficient production of slow neutron beams. The Convoluted Moderator, a heterogeneous stack of interleaved moderating material and nearly transparent single-crystal spacers, is a directionally-enhanced neutron beam source, improving beam effectiveness over an angular range comparable to the range accepted by neutron beam lines and guides. We have demonstrated gains of 50% in slow neutron intensity for a given fast neutron production rate while simultaneously reducing the wavelength-dependent emission time dispersion by 25%, both coming from a geometric effect in which the neutron beam lines view a large surface area of moderating material in a relatively small volume. Additionally, we have confirmed a Bragg-enhancement effect arising from coherent scattering within the single-crystal spacers. We have not observed hypothesized refractive effects leading to additional gains at long wavelength. In addition to confirmation of the validity of the Convoluted Moderator concept, our measurements provide a series of benchmark experiments suitable for developing simulation and analysis techniques for practical optimization and eventual implementation at slow neutron source facilities.

Grooved moderator↗
DOE OSTI2018

Area-preserving scheme for efficiency enhancement in single-pass tapered free electron lasers

Efficiency enhancement of a single-pass short-wavelength high-gain tapered free electron laser (FEL) has recently been intensively studied. The goal is to sustain the growth of radiation power in the post-saturation regime. Among the various schemes, the undulator tapering is considered an effective route to achieve higher power extraction efficiency. The tapering strategy can be of constant or varying resonant phase along the undulator axis. In this paper we propose an efficiency-enhancement scheme based on preservation of the longitudinal phase space area which ensures trapping of resonant particles in the ponderomotive bucket as long as possible along the undulator axis before significant particle depletion occurs. In the meanwhile such a scheme takes advantage of the increase of the radiation field amplitude to precipitate the particle deceleration process at the middle stage of undulator tapering. We analyze such an area-preserving scheme of undulator tapering by formulating the post-saturation FEL interaction in a one-dimensional (1-D) model via introduction of the particle trapping fraction. The output performance is evaluated through numerical iteration and confirmed with 1-D particle tracking simulations. The results show that the optimal power extraction efficiency based on the proposed scheme, together with a prebunched beam, can be greatly improved within relatively short taper length compared with other schemes before radiation diffraction effect becomes significant. Besides, the undesired sideband effects are found to be effectively suppressed. For the proposed area-preserving taper scheme, we also derive an analytical approximate formula for the resonant phase as a function of undulator axis. In conclusion, we expect that the analysis can shed light on the aim to further enhance the power extraction efficiency in single-pass tapered FELs.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Gaussian mixture model clustering algorithms for the analysis of high-precision mass measurements

The development of the phase-imaging ion-cyclotron resonance (PI-ICR) technique for use in Penning trap mass spectrometry (PTMS) increased the speed and precision with which PTMS experiments can be carried out. In PI-ICR, data sets of the locations of individual ion hits on a detector are created showing how ions cluster together into spots according to their cyclotron frequency. Ideal data sets would consist of a single, 2D-spherical spot with no other noise, but in practice data sets typically contain multiple spots, non-spherical spots, or significant noise, all of which can make determining the locations of spot centers non-trivial. A method for assigning groups of ions to their respective spots and determining the spot centers is therefore essential for further improving precision and confidence in PI-ICR experiments. Here, we present the class of Gaussian mixture model (GMM) clustering algorithms as an optimal solution. We show that on simulated PI-ICR data, several types of GMM clustering algorithms perform better than other clustering algorithms over a variety of typical scenarios encountered in PI-ICR. The mass spectra of 163Gd, 163 mGd, 162 Tb, and 162 mTb measured using PI-ICR at the Canadian Penning trap mass spectrometer were checked using GMMs, producing results that were in close agreement with the previously published values.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Orientation and Stability of Asymmetric Magnetic Reconnection X Line

Here, the orientation and stability of the reconnection x line in asymmetric geometry is studied using three-dimensional (3-D) particle-in-cell simulations. We initiate reconnection at the center of a large simulation domain to minimize the boundary effect. The resulting x line has sufficient freedom to develop along an optimal orientation, and it remains laminar. Companion 2-D simulations indicate that this x line orientation maximizes the reconnection rate. The divergence of the nongyrotropic pressure tensor breaks the frozen-in condition, consistent with its 2-D counterpart. We then design 3-D simulations with one dimension being short to fix the x line orientation but long enough to allow the growth of the fastest growing oblique tearing modes. This numerical experiment suggests that reconnection tends to radiate secondary oblique tearing modes if it is externally (globally) forced to proceed along an orientation not favored by the local physics. Finally, the development of oblique structure easily leads to turbulence inside small periodic systems.

3-D magnetic reconnection↗
DOE OSTI2017

Mitigating oil spills in the water column

The scale and scope of uncontrolled oil spills can be devastating. Diverse marine environments and fragile ecologies are some of the most susceptible to the many ill effects, while the economic costs can be crippling. A notoriously difficult challenge with no known technological solution is the successful removal of oil dispersed in the water column. Here, we address this problem through cheap and reusable oil sorbents based on the chemical modification of polymer foams. Interfacial chemistry was optimized and subsequently tested in a simulated marine environment at the National Oil Spill Response Research & Renewable Energy Test Facility, Ohmsett. We find favorable performance for surface oil mitigation and, for the first time, demonstrate the advanced sorbent's efficiency and efficacy at pilot scale in extraction of crude oil and refined petroleum products dispersed in the water column. As a result, this is a potentially disruptive technology, opening a new field of environmental science focused on sub-surface pollutant sequestration.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Influence of Network Model Detail on Estimated Health Effects of Drinking Water Contamination Events

Network model detail can influence the accuracy of results from analyses of water distribution systems. Previous work has shown the limitations of skeletonized network models when considering water quality and hydraulic effects. Loss of model detail is potentially less important for aggregated effects such as the systemwide health effects associated with a contamination event, but has received limited attention. The influence of model detail on such effects is examined here by comparing results obtained for contamination events using three large network models and several skeletonized versions of the models. Loss of model detail decreases the accuracy of estimated aggregated adverse effects related to contamination events. It has the potential to have a large negative influence on the results of consequence assessments and the design of contamination warning systems. However, the adverse influence on analysis results can be minimized by restricting attention to high percentile effects (i.e., 95th percentile or higher).

Davis, Michael J.↗
DOE OSTI2014

Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods

An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing fully variational two-component (2c) multi-reference configuration interaction singles and doubles (MRCISD) method. The proposed scheme follows related implementations of quasi-degenerate perturbation theory (QDPT) model space techniques. Our model space is built either from uncontracted, large-scale scalar relativistic MRCISD wavefunctions or based on the scalar-relativistic solutions of the linear-response-theory-based multi-configurational averaged quadratic coupled cluster method (LRT-MRAQCC). The latter approach allows for a consistent, approximatively size-consistent and size-extensive treatment of spin-orbit coupling. The approach is described in detail and compared to a number of related techniques. The inherent accuracy of the QDPT approach is validated by comparing cuts of the potential energy surfaces of acrolein and its S, Se, and Te analoga with the corresponding data obtained from matching fully variational spin-orbit MRCISD calculations. The conceptual availability of approximate analytic gradients with respect to geometrical displacements is an attractive feature of the 2c-QDPT-MRCISD and 2c-QDPT-LRT-MRAQCC methods for structure optimization and ab inito molecular dynamics simulations.

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

Numerical modelling of the flow and isotope separation in centrifuge Iguasu for different lengths of the rotor

Numerical modelling and optimization of the gas flow and isotope separation in the Iguasu gas centrifuge (GC) for uranium enrichment have been performed for different lengths of the rotor. The calculations show that the specific separative power of the GC reduces with the length of the rotor. We show that the reduction of the specific separative power is connected with the growth of the pressure in the optimal regime and corresponding growth of temperature to prevent the working gas sublimation. The specific separative power remains constant with the growth of the rotor length provided that the temperature of the gas is taken to be constant.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2016

The optimization of high resolution topographic data for 1D hydrodynamic models

The main focus of our research presented in this paper is to optimize and use high resolution topographical data (HRTD) for hydrological modelling. Optimization of HRTD is done by generating adaptive mesh by measuring distance of coarse mesh and the surface of the dataset and adapting the mesh from the perspective of keeping the geometry as close to initial resolution as possible. Technique described in this paper enables computation of very accurate 1-D hydrodynamic models. In the paper, we use HEC-RAS software as a solver. For comparison, we have chosen the amount of generated cells/grid elements (in whole discretization domain and selected cross sections) with respect to preservation of the accuracy of the computational domain. Generation of the mesh for hydrodynamic modelling is strongly reliant on domain size and domain resolution. Topographical dataset used in this paper was created using LiDAR method and it captures 5.9km long section of a catchment of the river Olše. We studied crucial changes in topography for generated mesh. Assessment was done by commonly used statistical and visualization methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A Ka-band radial relativistic backward wave oscillator with GW-class output power

A novel radial relativistic backward wave oscillator with a reflector is proposed and designed to generate GW-level high power microwaves at Ka-band. The segmented radial slow wave structure and the reflector are matched to enhance interaction efficiency. We choose the volume wave TM{sub 01} mode as the working mode due to the volume wave characteristic. The main structural parameters of the novel device are optimized by particle-in-cell simulation. High power microwaves with power of 2 GW and a frequency of 29.4 GHz are generated with 30% efficiency when the electron beam voltage is 383 kV, the beam current is 17 kA, and the guiding magnetic field is only 0.6 T. Simultaneously, the highest electric field in the novel Ka-band device is just about 960 kV/cm in second slow wave structure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

First spectroscopic observation of gold(I) butadiynylide: Photodetachment velocity map imaging of the AuC{sub 4}H anion

The velocity map imaging technique was used in the investigation of gold(I) butadiynylide, AuC{sub 4}H{sup −}, with images recorded at two excitation wavelengths. The resultant photodetachment spectra show a well defined vibrational progression in the neutral with an energy spacing of 343 ± 3 cm{sup −1}. The adiabatic electron affinity was determined to be 1.775 ± 0.005 eV and assigned to the X{sup 1}Σ{sup +}←X{sup 2}Σ{sup +} transition between the anionic and neutral ground states. Franck-Condon simulations performed on density functional theory optimized geometries assisted the assignment of linear geometries to the neutral and anion and the observed vibrational progression to that of the Au–C{sub 4}H stretch.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Long-Range Monostatic Remote Sensing of Geomaterial Structure Weak Vibrations

We study analytically and numerically signal sensitivity in remote sensing measurements of weak mechanical vibration of structures made of typical construction geomaterials, such as concrete. The analysis includes considerations of electromagnetic beam atmospheric absorption, reflection, scattering, diffraction and losses. Comparison is made between electromagnetic frequencies of 35GHz (Ka-band), 94GHz (W-band) and 260GHz (WR-3 waveguide band), corresponding to atmospheric transparency windows of the electromagnetic spectrum. Numerical simulations indicate that 94GHz frequency is optimal in terms of signal sensitivity and specificity for long-distance (> 1.5km) sensing of weak multi-mode vibrations.

Heifetz, Alexander↗
DOE OSTI2019

Variational control forces for enhanced sampling of nonequilibrium molecular dynamics simulations

We introduce a variational algorithm to estimate the likelihood of a rare event within a nonequilibrium molecular dynamics simulation through the evaluation of an optimal control force. Optimization of a control force within a chosen basis is made possible by explicit forms for the gradients of a cost function in terms of the susceptibility of driven trajectories to changes in variational parameters. We consider probabilities of time-integrated dynamical observables as characterized by their large deviation functions and find that in many cases, the variational estimate is quantitatively accurate. Additionally, we provide expressions to exactly correct the variational estimate that can be evaluated directly. We benchmark this algorithm against the numerically exact solution of a model of a driven particle in a periodic potential, where the control force can be represented with a complete basis. Additionally, we then demonstrate the utility of the algorithm in a model of repulsive particles on a line, which undergo a dynamical phase transition, resulting in singular changes to the form of the optimal control force. In both systems, we find fast convergence and are able to evaluate large deviation functions with significant increases in statistical efficiency over alternative Monte Carlo approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Global energy balance simulations of shattered pellet injection

The dynamics of shattered pellet injection (SPI) shutdowns are simulated using a time-dependent global energy balance model, based on a modification of the KPRAD framework. The new SPI particle source in the model calculates the ablation of individual pellet fragments that enter the plasma as a temporally resolved plume, thus capturing the effects of earlier fragments on the ablation of those that follow, which has a significant impact on the overall assimilation. Despite the reduced physics and the global averaging of all quantities, results from a large number of DIII-D, KSTAR, and JET experiments are well reproduced, including the plasma cooling timescales, particle assimilation, and current quench (CQ) rates. Cooling timescales and CQ rates are in good agreement for pellets containing as little as ∼1% neon, while particle assimilations are most accurate for neon fractions above ∼15% by number of atoms. Below this, the assimilation tends to be overestimated due to the lack of radial transport in the particle balance, which becomes important in the low-Z limit. Predictive simulations of mixed-composition dual-SPI shutdowns in ITER are compared against those with the 3D non-linear magnetohydrodynamic code JOREK and are found to reproduce overall trends observed in the higher-fidelity modeling across a range of injection scenarios. The general success of the model points to the critical role of energy balance in determining SPI particle assimilation and the subsequent disruption dynamics and highlights the value of these simulations for experimental interpretation and for optimizing the deployment of computationally expensive, higher-fidelity models.

energy balance model↗
DOE OSTI2020

Protein folding from heterogeneous unfolded state revealed by time-resolved X-ray solution scattering

One of the most challenging tasks in biological science is to understand how a protein folds. In theoretical studies, the hypothesis adopting a funnel-like free-energy landscape has been recognized as a prominent scheme for explaining protein folding in views of both internal energy and conformational heterogeneity of a protein. Despite numerous experimental efforts, however, comprehensively studying protein folding with respect to its global conformational changes in conjunction with the heterogeneity has been elusive. Here we investigate the redox-coupled folding dynamics of equine heart cytochrome c (cyt-c) induced by external electron injection by using time-resolved X-ray solution scattering. A systematic kinetic analysis unveils a kinetic model for its folding with a stretched exponential behavior during the transition toward the folded state. With the aid of the ensemble optimization method combined with molecular dynamics simulations, we found that during the folding the heterogeneously populated ensemble of the unfolded state is converted to a narrowly populated ensemble of folded conformations. These observations obtained from the kinetic and the structural analyses of X-ray scattering data reveal that the folding dynamics of cyt-c accompanies many parallel pathways associated with the heterogeneously populated ensemble of unfolded conformations, resulting in the stretched exponential kinetics at room temperature. This finding provides direct evidence with a view to microscopic protein conformations that the cyt-c folding initiates from a highly heterogeneous unfolded state, passes through still diverse intermediate structures, and reaches structural homogeneity by arriving at the folded state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗