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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A Dual-Gated Structures for Lossless Ion Manipulations-Ion Mobility Orbitrap Mass Spectrometry Platform for Combined Ultra-High-Resolution Molecular Analysis

High-resolution ion mobility spectrometry-mass spectrometry (HR-IMS-MS) instruments have enormously advanced the ability to characterize complex biological mixtures. Unfortunately, HR-IMS and HR-MS measurements are typically performed independently due to mismatches in analysis time scales. Here we overcome this limitation by using a dual-gated ion injection approach to couple an 11-meter path length structures for lossless ion manipulations (SLIM) module to a Q-Exactive Plus Orbitrap MS. The dual-gate setup was implemented by placing one ion gate before the SLIM module and a second ion gate after. The dual-gated ion injection approach allowed the new SLIM-Orbitrap platform to simultaneously perform an 11-meter SLIM separation, Orbitrap mass analysis using the highest selectable mass resolution setting (up to 140k), and high-energy collision induced dissociation (HCD) in ~25 minutes over an $m/z$ range of ~1500 amu. The SLIM-Orbitrap was initially characterized using a mixture of standard phosphazene cations and demonstrated an average SLIM CCS resolving power (Rp CCS ) of ~218 and SLIM peak capacity of ~156 while simultaneously obtaining high mass resolutions. SLIM-Orbitrap analysis with fragmentation was then performed on mixtures of standard peptides and two reverse peptides (SDGRG 1+ , GRGDS 1+ , Rp CCS = 305) to demonstrate the utility of combined HR-IMS-MS/MS measurements for peptide identification. Our new HR-IMS-MS/MS capability was further demonstrated by analyzing a complex lipid mixture and showcasing SLIM separations on isobaric lipids. In conclusion, this new SLIM-Orbitrap platform demonstrates a critical new capability for proteomics and lipidomics applications, and the high-resolution multimodal data obtainable with this system establishes the foundation for reference-free identification of unknown ion structures.

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

Adiabatic nonlinear waves with trapped particles. I. General formalism

A Lagrangian formalism is developed for a general nondissipative quasiperiodic nonlinear wave with trapped particles in collisionless plasma. The adiabatic time-averaged Lagrangian density L is expressed in terms of the single-particle oscillation-center Hamiltonians; once those are found, the complete set of geometrical-optics equations is derived without referring to the Maxwell-Vlasov system. The number of trapped particles is assumed fixed; in particular, those may reside close to the bottom of the wave trapping potential, so they never become untrapped. Then their contributions to the wave momentum and the energy flux depend mainly on the trapped-particle density, as an independent parameter, and the phase velocity rather than on the wave amplitude a explicitly; hence, L acquires a-independent terms. Also, the wave action is generally not conserved, because it can be exchanged with resonant oscillations of the trapped-particle density. The corresponding modification of the wave envelope equation is found explicitly and the new action flow velocity is derived. Applications of these results are left to the other two papers of the series, where specific problems are addressed pertaining to properties and dynamics of waves with trapped particles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Wave function for harmonically confined electrons in time-dependent electric and magnetostatic fields

We derive via the interaction “representation” the many-body wave function for harmonically confined electrons in the presence of a magnetostatic field and perturbed by a spatially homogeneous time-dependent electric field—the Generalized Kohn Theorem (GKT) wave function. In the absence of the harmonic confinement – the uniform electron gas – the GKT wave function reduces to the Kohn Theorem wave function. Without the magnetostatic field, the GKT wave function is the Harmonic Potential Theorem wave function. We further prove the validity of the connection between the GKT wave function derived and the system in an accelerated frame of reference. Finally, we provide examples of the application of the GKT wave function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Relativistic mixtures of charged and uncharged particles

Mixtures of relativistic gases within the framework of Boltzmann equation are analyzed. Three systems are considered. The first one refers to a mixture of uncharged particles by using Grad’s moment method, where the relativistic mixture is characterized by the moments of the distribution functions: particle four-flows, energy-momentum tensors, and third-order moment tensors. In the second Fick’s law for a mixture of relativistic gases of non-disparate rest masses in a Schwarzschild metric are derived from an extension of Marle and McCormack model equations applied to a relativistic truncated Grad’s distribution function, where it is shown the dependence of the diffusion coefficient on the gravitational potential. The third one consists in the derivation of the relativistic laws of Ohm and Fourier for a binary mixtures of electrons with protons and electrons with photons subjected to external electromagnetic fields and in presence of gravitational fields by using the Anderson and Witting model of the Boltzmann equation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Controlling systems that drift through a tipping point

Slow parameter drift is common in many systems (e.g., the amount of greenhouse gases in the terrestrial atmosphere is increasing). In such situations, the attractor on which the system trajectory lies can be destroyed, and the trajectory will then go to another attractor of the system. We consider the case where there are more than one of these possible final attractors, and we ask whether we can control the outcome (i.e., the attractor that ultimately captures the trajectory) using only small controlling perturbations. Specifically, we consider the problem of controlling a noisy system whose parameter slowly drifts through a saddle-node bifurcation taking place on a fractal boundary between the basins of multiple attractors. We show that, when the noise level is low, a small perturbation of size comparable to the noise amplitude applied at a single point in time can ensure that the system will evolve toward a target attracting state with high probability. For a range of noise levels, we find that the minimum size of perturbation required for control is much smaller within a time period that starts some time after the bifurcation, providing a “window of opportunity” for driving the system toward a desirable state. We refer to this procedure as tipping point control.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Conformation and interactions of dopamine hydrochloride in solution

The aqueous solution of dopamine hydrochloride has been investigated using neutron and X-ray total scattering data together with Monte-Carlo based modelling using Empirical Potential Structure Refinement. The conformation of the protonated dopamine molecule is presented and the results compared to the conformations found in crystal structures, dopamine-complexed protein crystal structures and predicted from theoretical calculations and pharmacophoric models. It is found that protonated dopamine adopts a range of conformations in solution, highlighting the low rotational energy barrier between different conformations, with the preferred conformation being trans-perpendicular. The interactions between each of the species present (protonated dopamine molecules, water molecules, and chloride anions) have been determined and are discussed with reference to interactions observed in similar systems both in the liquid and crystalline state, and predicted from theoretical calculations. The expected strong hydrogen bonds between the strong hydrogen bond donors and acceptors are observed, together with evidence of weaker CH hydrogen bonds and π interactions also playing a significant role in determining the arrangement of adjacent molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Implicit versus explicit momentum relaxation time solution for semiconductor nanowires

We discuss the necessity of the exact implicit Momentum Relaxation Time (MRT) solution of the Boltzmann transport equation in order to achieve reliable carrier mobility results in semiconductor nanowires. Firstly, the implicit solution for a 1D electron gas with a isotropic bandstructure is presented resulting in the formulation of a simple matrix system. Using this solution as a reference, the explicit approach is demonstrated to be inaccurate for the calculation of inelastic anisotropic mechanisms such as polar optical phonons, characteristic of III-V materials. Its validity for elastic and isotropic mechanisms is also evaluated. Finally, the implications of the MRT explicit approach inaccuracies on the total mobility of Si and III-V NWs are studied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Analytical study of nighttime scintillations using GPS at low latitude station Bhopal

Sporadically structured ionosphere (i.e. in-homogeneities in refractive index) can cause fluctuations (due to refraction effects) on the radio signal that is passing through it. These fluctuations are called ionospheric scintillations. Low latitude region is suitable for studying these scintillations. The influence of the ionosphere on the propagation of the radio wave becomes very marked with reference to communication or navigational radio system at very low frequency (VLF) to a high frequency (HF), which operate over the distances of 1000 km or more. Radio wave communication at different frequencies depends on structure of the ionosphere. With the advent of the artificial satellites, they are used as a prime mode of radio wave communication. Some natural perturbation termed as irregularities, are present in the form of electron density of the ionosphere that cause disruption in the radio and satellite communications. Therefore the study of the ionospheric irregularities is of practical importance, if one wishes to understand the upper atmosphere completely. In order to make these communications uninterrupted the knowledge of irregularities, which are present in the ionosphere are very important. These irregularities can be located and estimated with the help of Ionospheric TEC and Scintillation. Scintillation is generally confined to nighttime hours, particularly around equatorial and low latitudes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Data analysis of photon beam position at PLS-II

In the third generation light source, photon beam position stability is critical issue on user experiment. Generally photon beam position monitors have been developed for the detection of the real photon beam position and the position is controlled by feedback system in order to keep the reference photon beam position. In the PLS-II, photon beam position stability for front end of particular beam line, in which photon beam position monitor is installed, has been obtained less than rms 1μm for user service period. Nevertheless, detail analysis for photon beam position data in order to demonstrate the performance of photon beam position monitor is necessary, since it can be suffers from various unknown noises. (for instance, a back ground contamination due to upstream or downstream dipole radiation, undulator gap dependence, etc.) In this paper, we will describe the start to end study for photon beam position stability and the Singular Value Decomposition (SVD) analysis to demonstrate the reliability on photon beam position data.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

The fastest unbound stars in the universe

The discovery of hypervelocity stars (HVSs) leaving our galaxy with speeds of nearly 10{sup 3} km s{sup −1} has provided strong evidence of the existence of a massive compact object at the galaxy’s center. HVSs ejected via the disruption of stellar binaries can occasionally yield a star with v{sub ∞} ≲ 10{sup 4} km s{sup −1}; here we show that this mechanism can be extended to massive black hole (MBH) mergers, where the secondary star is replaced by a MBH with mass M{sub 2}≳10{sup 5}M{sub ⊙}. We find that stars that are originally bound to the secondary MBH are frequently ejected with v{sub ∞}>10{sup 4} km s{sup −1}, and occasionally with velocities ∼10{sup 5} km s{sup −1} (one third the speed of light). For this reason we refer to stars ejected from these systems as “semi-relativistic” hypervelocity stars (SHSs). Bound to no galaxy, the velocities of these stars are so great that they can cross a significant fraction of the observable universe in the time since their ejection (several Gpc). We demonstrate that if a significant fraction of MBH mergers undergoes a phase in which their orbital eccentricity is ≳0.5 and their periapse distance is tens of the primary’s Schwarzschild radius, the space density of fast-moving (v{sub ∞}>10{sup 4} km s{sup −1}) SHSs may be as large as 10{sup 3} Mpc{sup −3}. Hundreds of SHSs will be giant stars that can be detected by future all-sky infrared surveys such as WFIRST or Euclid and proper motion surveys such as LSST, with spectroscopic follow-up being possible with the James Webb Space Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Diversity and Evolution of Sensor Histidine Kinases in Eukaryotes

Histidine kinases (HKs) are primary sensor proteins that act in cell signaling pathways generically referred to as “two-component systems” (TCSs). TCSs are among the most widely distributed transduction systems used by both prokaryotic and eukaryotic organisms to detect and respond to a broad range of environmental cues. The structure and distribution of HK proteins are now well documented in prokaryotes, but information is still fragmentary for eukaryotes. Here, we have taken advantage of recent genomic resources to explore the structural diversity and the phylogenetic distribution of HKs in the prominent eukaryotic supergroups. Searches of the genomes of 67 eukaryotic species spread evenly throughout the phylogenetic tree of life identified 748 predicted HK proteins. Independent phylogenetic analyses of predicted HK proteins were carried out for each of the major eukaryotic supergroups. This allowed most of the compiled sequences to be categorized into previously described HK groups. Beyond the phylogenetic analysis of eukaryotic HKs, this study revealed some interesting findings: 1) characterization of some previously undescribed eukaryotic HK groups with predicted functions putatively related to physiological traits; 2) discovery of HK groups that were previously believed to be restricted to a single kingdom in additional supergroups, and 3) indications that some evolutionary paths have led to the appearance, transfer, duplication, and loss of HK genes in some phylogenetic lineages. This study provides an unprecedented overview of the structure and distribution of HKs in the Eukaryota and represents a first step toward deciphering the evolution of TCS signaling in living organisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Colloquium: Ice rule and emergent frustration in particle ice and beyond

Geometric frustration and the ice rule are two concepts that are intimately connected and widespread across condensed matter. The first refers to the inability of a system to satisfy competing interactions in the presence of spatial constraints. The second, in its more general sense, represents a prescription for the minimization of the topological charges in a constrained system. Both can lead to manifolds of high susceptibility and nontrivial, constrained disorder where exotic behaviors can appear and even be designed deliberately. This Colloquium describes the emergence of geometric frustration and the ice rule in soft condensed matter. It excludes the extensive developments of mathematical physics within the field of geometric frustration, but rather focuses on systems of confined microscopic or mesoscopic particles that emerge as a novel paradigm exhibiting spin degrees of freedom. In such systems, geometric frustration can be engineered artificially by controlling the spatial topology and geometry of the lattice, the position of the individual particle units, or their relative filling fraction. These capabilities enable the creation of novel and exotic phases of matter and also potentially lead toward technological applications related to memory and logic devices that are based on the motion of topological defects. The rapid progress in theory and experiments is reviewed and the intimate physical connections with other frustrated systems at different length scales are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Modeling and Predicting Performance of High Performance Computing Applications on Hardware Accelerators

Computers with hardware accelerators, also referred to as hybrid-core systems, speedup applications by offloading certain compute operations that can run faster on accelerators. Thus, it is not surprising that many of top500 supercomputers use accelerators. However, in addition to procurement cost, significant programming and porting effort is required to realize the potential benefit of such accelerators. Hence, before building such a system it is prudent to answer the question 'what is the projected performance benefit from accelerators for the workloads of interest?'. We address this question by way of a performance-modeling framework that predicts realizable application performance on accelerators rapidly and accurately without going to the considerable effort of porting and tuning. The modeling framework first automatically identifies commonly found compute patterns in scientific applications which we term idioms, which may benefit by accelerator technology. Next the framework models the predicted speedup of those idioms if they were to be ported to and run on hardware accelerators. As a proof of concept we characterize two kinds of accelerators 1) the FPGA accelerators on a Convey HC-1 system and 2) an NVIDIA FERMI GPU accelerator. We model performance of the idioms gather/scatter and stream and our predictions show that where these occur in two full-scale HPC applications, Milc and HYCOM, gather/scatter speeds up by as much as 15X, and stream by as much as 14X, whereas the overall compute time of Milc improves by 3.4% and HYCOM by 20%.

Computer Science↗
DOE OSTI2012

Improving High-Performance Sparse Libraries Using Compiler-Assisted Specialization: A PETSc Case Study

Computers with hardware accelerators, also referred to as hybrid-core systems, speedup applications by offloading certain compute operations that can run faster on accelerators. Thus, it is not surprising that many of top500 supercomputers use accelerators. However, in addition to procurement cost, significant programming and porting effort is required to realize the potential benefit of such accelerators. Hence, before building such a system it is prudent to answer the question 'what is the projected performance benefit from accelerators for the workloads of interest?'. We address this question by way of a performance-modeling framework that predicts realizable application performance on accelerators rapidly and accurately without going to the considerable effort of porting and tuning. The modeling framework first automatically identifies commonly found compute patterns in scientific applications which we term idioms, which may benefit by accelerator technology. Next the framework models the predicted speedup of those idioms if they were to be ported to and run on hardware accelerators. As a proof of concept we characterize two kinds of accelerators 1) the FPGA accelerators on a Convey HC-1 system and 2) an NVIDIA FERMI GPU accelerator. We model performance of the idioms gather/scatter and stream and our predictions show that where these occur in two full-scale HPC applications, Milc and HYCOM, gather/scatter speeds up by as much as 15X, and stream by as much as 14X, whereas the overall compute time of Milc improves by 3.4% and HYCOM by 20%.

Computer Science↗
DOE OSTI2013

Evaluation of normalized metal artifact reduction (NMAR) in kVCT using MVCT prior images for radiotherapy treatment planning

Purpose: To evaluate the metal artifacts in kilovoltage computed tomography (kVCT) images that are corrected using a normalized metal artifact reduction (NMAR) method with megavoltage CT (MVCT) prior images.Methods: Tissue characterization phantoms containing bilateral steel inserts are used in all experiments. Two MVCT images, one without any metal artifact corrections and the other corrected using a modified iterative maximum likelihood polychromatic algorithm for CT (IMPACT) are translated to pseudo-kVCT images. These are then used as prior images without tissue classification in an NMAR technique for correcting the experimental kVCT image. The IMPACT method in MVCT included an additional model for the pair/triplet production process and the energy dependent response of the MVCT detectors. An experimental kVCT image, without the metal inserts and reconstructed using the filtered back projection (FBP) method, is artificially patched with the known steel inserts to get a reference image. The regular NMAR image containing the steel inserts that uses tissue classified kVCT prior and the NMAR images reconstructed using MVCT priors are compared with the reference image for metal artifact reduction. The Eclipse treatment planning system is used to calculate radiotherapy dose distributions on the corrected images and on the reference image using the Anisotropic Analytical Algorithm with 6 MV parallel opposed 5 × 10 cm{sup 2} fields passing through the bilateral steel inserts, and the results are compared. Gafchromic film is used to measure the actual dose delivered in a plane perpendicular to the beams at the isocenter.Results: The streaking and shading in the NMAR image using tissue classifications are significantly reduced. However, the structures, including metal, are deformed. Some uniform regions appear to have eroded from one side. There is a large variation of attenuation values inside the metal inserts. Similar results are seen in commercially corrected image. Use of MVCT prior images without tissue classification in NMAR significantly reduces these problems. The radiation dose calculated on the reference image is close to the dose measured using the film. Compared to the reference image, the calculated dose difference in the conventional NMAR image, the corrected images using uncorrected MVCT image, and IMPACT corrected MVCT image as priors is ∼15.5%, ∼5%, and ∼2.7%, respectively, at the isocenter.Conclusions: The deformation and erosion of the structures present in regular NMAR corrected images can be largely reduced by using MVCT priors without tissue segmentation. The attenuation value of metal being incorrect, large dose differences relative to the true value can result when using the conventional NMAR image. This difference can be significantly reduced if MVCT images are used as priors. Reduced tissue deformation, better tissue visualization, and correct information about the electron density of the tissues and metals in the artifact corrected images could help delineate the structures better, as well as calculate radiation dose more correctly, thus enhancing the quality of the radiotherapy treatment planning.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

A synthetic diamond diode in volumetric modulated arc therapy dosimetry

Purpose: The aim of this work is to investigate the behavior of a single crystal diamond diode (SCDD) for volumetric modulated arc therapy (VMAT) dose verifications. This delivery technique is one of the most severe test of a dosimeter performance due to the modulation of the dose rate achieved by simultaneously changing the velocity of the gantry and the position of the collimator leaves. The performed measurements with VMAT photon beams can therefore contribute to an overall global validation of the device to be used in dose distribution verifications.Methods: The SCDD response to 6 MVRX has been tested and compared with reference ionization chambers and treatment planning system (TPS) calculations in different experiments: (a) measurements of output factors for small field sizes (square fields of side ranging between 8 mm and 104 mm) by SCDD and A1SL ionization chamber; (b) angular dependence evaluation of the entire experimental set-up by SCDD, A1SL, and Farmer ionization chambers; and (c) acquisition of dose profiles for a VMAT treatment of a pulmonary disease in latero-lateral and gantry-target directions by SCDD and A1SL ionization chamber.Results: The output factors measured by SCDD favorably compare with the ones obtained by A1SL, whose response is affected by the lack of charged particle equilibrium and by averaging effect when small fields are involved. From the experiment on angular dependence, a good agreement is observed among the diamond diode, the ion chambers, and the TPS. In VMAT profiles, the absorbed doses measured by SCDD and A1SL compare well with the TPS calculated ones. An overall better agreement is observed in the case of the diamond dosimeter, which is also showing a better accuracy in terms of distance to agreement in the high gradient regions.Conclusions: Synthetic diamond diodes, whose performance were previously studied for conformal and IMRT radiotherapy techniques, were found to be suitable detectors also for dosimetric measurements in volumetric arc therapy treatments.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

SU-F-T-428: An Optimization-Based Commissioning Tool for Finite Size Pencil Beam Dose Calculations

Purpose: Finite size pencil beam (FSPB) algorithms are commonly used to pre-calculate the beamlet dose distribution for IMRT treatment planning. FSPB commissioning, which usually requires fine tuning of the FSPB kernel parameters, is crucial to the dose calculation accuracy and hence the plan quality. Yet due to the large number of beamlets, FSPB commissioning could be very tedious. This abstract reports an optimization-based FSPB commissioning tool we have developed in MatLab to facilitate the commissioning. Methods: A FSPB dose kernel generally contains two types of parameters: the profile parameters determining the dose kernel shape, and a 2D scaling factors accounting for the longitudinal and off-axis corrections. The former were fitted using the penumbra of a reference broad beam’s dose profile with Levenberg-Marquardt algorithm. Since the dose distribution of a broad beam is simply a linear superposition of the dose kernel of each beamlet calculated with the fitted profile parameters and scaled using the scaling factors, these factors could be determined by solving an optimization problem which minimizes the discrepancies between the calculated dose of broad beams and the reference dose. Results: We have commissioned a FSPB algorithm for three linac photon beams (6MV, 15MV and 6MVFFF). Dose of four field sizes (6*6cm2, 10*10cm2, 15*15cm2 and 20*20cm2) were calculated and compared with the reference dose exported from Eclipse TPS system. For depth dose curves, the differences are less than 1% of maximum dose after maximum dose depth for most cases. For lateral dose profiles, the differences are less than 2% of central dose at inner-beam regions. The differences of the output factors are within 1% for all the three beams. Conclusion: We have developed an optimization-based commissioning tool for FSPB algorithms to facilitate the commissioning, providing sufficient accuracy of beamlet dose calculation for IMRT optimization.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2013

Analysis and optimization of gyrokinetic toroidal simulations on homogenous and heterogenous platforms

The Gyrokinetic Toroidal Code (GTC) uses the particle-in-cell method to efficiently simulate plasma microturbulence. This paper presents novel analysis and optimization techniques to enhance the performance of GTC on large-scale machines. We introduce cell access analysis to better manage locality vs. synchronization tradeoffs on CPU and GPU-based architectures. Finally, our optimized hybrid parallel implementation of GTC uses MPI, OpenMP, and NVIDIA CUDA, achieves up to a 2× speedup over the reference Fortran version on multiple parallel systems, and scales efficiently to tens of thousands of cores.

97 MATHEMATICS AND COMPUTING↗