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NASA NTRSDate not supplied

Simulation of Fluid Flow and Collection Efficiency at Low Stokes Number

Numerical simulations of fluid flow and collection efficiency for a Science Engineering Associates (SEA) Robust probe are presented. The cases cover a range of freestream velocity from 10-135 m/s, and particle sizes from 1-200 µm. This combination produces results for Stokes numbers in the range of 0.07-1092. A blended modified Stokes (defined in the paper) is introduced which covers a range of 0.07-146. Of particular interest is the collection efficiency of the sensing element (a forward-facing half-pipe), Etot, in the low Stokes number regime. It was observed that the collection efficiency of the sensing area approached one for large Stokes numbers (>100) as expected. As blended modified Stokes number approached one, the Etot dropped to approximately 0.5. By blended modified Stokes numbers of 0.3, the Etot has dropped to essentially zero. Plotting collection versus blended modified Stokes number, the different freestream velocities collapsed quite well on to a single curve. The paper presents a discussion on the flowfield and local collection efficiency, beta, in an effort to explain the predictions. Of particular interest is what is essentially a shadow zone in plain sight. As the Stokes number is reduced, the local beta along the centerline of the half-pipe goes to zero. This occurs at Stokes numbers where the overall collection, Etot, is still appreciable. An empirical relation was developed to allow for corrected collection values at low Stokes numbers. The correlation remains within 2% for blended modified Stokes numbers above 1, and within 6% for all cases.

Instrumentation↗
NASA NTRSDate not supplied

Presentation Summary: State of the AGN: Progress Toward Understanding Black Hole Accretion Processes

Accretion of plasma onto black holes power some of the most powerfulsystems in the cosmos. Supermassive black holes at the centers ofgalaxies represent the high-mass limit of these objects and so accountfor the most luminous accretors. As a result, their influence spansvast spatial and temporal scales of cosmic phenomena: intraclusterheating, intergalactic media, galactic feedback and star formation,kiloparsec-scale jets/outflows, variability over time scales of minutesto centuries, and luminous multi-wavelength electromagnetic emissionextending all the way down to its event horizon. Their intrigue isheightened by the fact that they lie at the intersection of variousphysical laws---e.g., general relativistic gravity,magnetohydrodynamics, radiation, high-energy particle physics,thermodynamics, and photo-ionization---which all must be reconciled toarrive at a fundamental understanding and probe for new physics, liketests of general relativity. These physics ingredients must beincorporated into simulations performed somehow on dynamical scalesranging from that of the event horizon to parsec-scales. Fortunately,new computational and theoretical techniques---such as GPU computing,radiation transport, and and novel gridding techniques---are enablingprogress to larger scales, more degrees of freedom, and even to binarysystems. Some of the topics we will survey include recent progress onsimulating the relationship between the disk-jet interaction, howtilted black holes behave, radiation-dominated flow, and how binaryAGN affect the standard picture of black hole accretion. Along theway, we will highlight how new technologies have enabled thesescientific rewards. Future directions and open questions will beprovided to inspire discussion and interaction during the session.

Black Holes↗
DOE OSTI2015

2015 Los Alamos Space Weather Summer School Research Reports

The fifth Los Alamos Space Weather Summer School was held June 1st - July 24th, 2015, at Los Alamos National Laboratory (LANL). With renewed support from the Institute of Geophysics, Planetary Physics, and Signatures (IGPPS) and additional support from the National Aeronautics and Space Administration (NASA) and the Department of Energy (DOE) Office of Science, we hosted a new class of five students from various U.S. and foreign research institutions. The summer school curriculum includes a series of structured lectures as well as mentored research and practicum opportunities. Lecture topics including general and specialized topics in the field of space weather were given by a number of researchers affiliated with LANL. Students were given the opportunity to engage in research projects through a mentored practicum experience. Each student works with one or more LANL-affiliated mentors to execute a collaborative research project, typically linked with a larger ongoing research effort at LANL and/or the student’s PhD thesis research. This model provides a valuable learning experience for the student while developing the opportunity for future collaboration. This report includes a summary of the research efforts fostered and facilitated by the Space Weather Summer School. These reports should be viewed as work-in-progress as the short session typically only offers sufficient time for preliminary results. At the close of the summer school session, students present a summary of their research efforts. Titles of the papers included in this report are as follows: Full particle-in-cell (PIC) simulation of whistler wave generation, Hybrid simulations of the right-hand ion cyclotron anisotropy instability in a sub-Alfvénic plasma flow, A statistical ensemble for solar wind measurements, Observations and models of substorm injection dispersion patterns, Heavy ion effects on Kelvin-Helmholtz instability: hybrid study, Simulating plasmaspheric electron densities with a two-component electric field model, Ion and electron heating by whistler turbulence: parametric studies via particle-in-cell simulation, and The statistics of relativistic electron pitch angle distribution in the Earth’s radiation belt based on the Van Allen Probes measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Impacts of Focused Ion Beam Processing on the Fabrication of Nanoscale Functionalized Probes

Herein, we examine the impact of Ga + ion kinetic energy and the target material type on the extent of ion implantation and structural damage in atomic force microscopy probes made of Al 2 O 3 and ZnO manufactured by focused ion beam (FIB) using scanning transmission electron microscopy and energy-dispersive X-ray mapping. Penetration of Ga into the Al 2 O 3 lattice induced structural distortions and amorphization. For ZnO probes, Ga is uniformly dispersed across the surface, resulting in the formation of distinct clusters. Atom probe tomography further validates the Ga distributions in Al 2 O 3 and ZnO nanoprobes. Complementary Monte Carlo simulations with the transport of ions in the matter program indicated that the introduction of Ga + prompts the generation of cation and anion vacancies, an occurrence more pronounced in Al 2 O 3 compared to ZnO. In conclusion, this study not only enriches the knowledge of ion-matter interactions, but also serves as a practical guide for the fabrication of nanoscale functionalized AFM probes.

Al2O3↗
DOE OSTI2016

Experimental evaluation of neural probe’s insertion induced injury based on digital image correlation method

Purpose: The application of neural probes in clinic has been challenged by probes’ short lifetime when implanted into brain tissue. The primary goal is to develop an evaluation system for testing brain tissue injury induced by neural probe’s insertion using microscope based digital image correlation method. Methods: A brain tissue phantom made of silicone rubber with speckle pattern on its surface was fabricated. To obtain the optimal speckle pattern, mean intensity gradient parameter was used for quality assessment. The designed testing system consists of three modules: (a) load module for simulating neural electrode implantation process; (b) data acquisition module to capture micrographs of speckle pattern and to obtain reactive forces during the insertion of the probe; (c) postprocessing module for extracting tissue deformation information from the captured speckle patterns. On the basis of the evaluation system, the effects of probe wedge angle, insertion speed, and probe streamline on insertion induced tissue injury were investigated. Results: The optimal quality speckle pattern can be attained by the following fabrication parameters: spin coating rate—1000 r/min, silicone rubber component A: silicone rubber component B: softener: graphite = 5 ml: 5 ml: 2 ml: 0.6 g. The probe wedge angle has a significant effect on tissue injury. Compared to wedge angle 40° and 20°, maximum principal strain of 60° wedge angle was increased by 40.3% and 87.5%, respectively; compared with a relatively higher speed (500 μm/s), the maximum principle strain within the tissue induced by slow insertion speed (100 μm/s) was increased by 14.3%; insertion force required by probe with convex streamline was smaller than the force of traditional probe. Based on the experimental results, a novel neural probe that has a rounded tip covered by a biodegradable silk protein coating with convex streamline was proposed, which has both lower insertion and micromotion induced tissue injury. Conclusions: The established evaluation system has provided a simulation environment for testing brain tissue injury produced by various insertion conditions. At the same time, it eliminates the adverse effect of biological factors on tissue deformation during the experiment, improving the repeatability of measurement results. As a result, the evaluation system will provide support on novel neural probe design that can reduce the acute tissue injury during the implantation of the probe.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2017

Fast-ion transport by Alfvén eigenmodes above a critical gradient threshold

Experiments on the DIII-D tokamak have identified how multiple simultaneous Alfvén eigenmodes (AEs) lead to overlapping wave-particle resonances and stochastic fast-ion transport in fusion grade plasmas [C. S. Collins et al., Phys. Rev. Lett. 116, 095001 (2016)]. The behavior results in a sudden increase in fast-ion transport at a threshold that is well above the linear stability threshold for Alfvén instability. A novel beam modulation technique [W. W. Heidbrink et al., Nucl. Fusion 56, 112011 (2016)], in conjunction with an array of fast-ion diagnostics, probes the transport by measuring the fast-ion flux in different phase-space volumes. Well above the threshold, simulations that utilize the measured mode amplitudes and structures predict a hollow fast-ion profile that resembles the profile measured by fast-ion Dα spectroscopy; the modelling also successfully reproduces the temporal response of neutral-particle signals to beam modulation. The use of different modulated sources probes the details of phase-space transport by populating different regions in phase space and by altering the amplitude of the AEs. Both effects modulate the phase-space flows.

Heidbrink, W. W.↗
DOE OSTI2012

On physical interpretation of two dimensional time-correlations regarding time delay velocities and eddy shaping

Time delay estimation (TDE) techniques are frequently used to estimate the flow velocity from fluctuating measurements. Tilted structures carried by the flow lead to misinterpretation of the time delays in terms of velocity direction and amplitude. It affects TDE measurements from probes, and is also intrinsically important for beam emission spectroscopy and gas puff imaging measurements. Local eddy shapes estimated from 2D fluctuating field are necessary to gain a more accurate flow estimate from TDE, as illustrated by Langmuir probe array measurements. A least square regression approach is proposed to estimate both flow field and shaping parameters. The technique is applied to a test case built from numerical simulation of interchange fluctuations. The local eddy shape does not only provide corrections for the velocity field but also quantitative information about the statistical interaction mechanisms between local eddies and E Multiplication-Sign B flow shear. The technique is then tested on gaz puff imaging data collected at the edge of EAST tokamak plasmas. It is shown that poloidal asymmetries of the fluctuation fields-velocity and eddy shape-are consistent at least qualitatively with a ballooning type of turbulence immersed in a radially sheared equilibrium flow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Ratios of collective flow observables in high-energy isobar collisions are insensitive to final-state interactions

The ratios of bulk observables, such as harmonic flow v 2 and v 3 , between high-energy 96 Ru + 96 Ru and 96 Zr + 96 Zr collisions were recently argued to be a clean probe of the nuclear structure differences between 96 Ru and 96 Zr . Using a transport model simulation of isobar collisions, we quantify this claim from the dependence of the ratios v 2,Ru /v 2, Zr and v 3,Ru /v 3,Zr on various final-state effects, such as the shear viscosity, hadronization, and hadronic cascade. Although the v 2 and v 3 change by more than 50% when varying the final-state effects, the ratios are unchanged. In addition, these ratios are independent of the transverse momentum p T and hadron species, despite of up to a factor of 2 change in v n . Further, the ratio of mean transverse momentum $\langle$p T $\rangle$ is found to be controlled by the nuclear skin and nuclear radius but is only slightly impacted by the final-state effects. Therefore, these isobar ratios serve as a clean probe of the initial condition of the quark-gluon plasma, which, in turn, is controlled by the collective structure of the colliding nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Numerical simulations used for a validity check on the laser induced photo-detachment diagnostic method in electronegative plasmas

Laser photo-detachment is used as a method to measure or determine the negative ion density and temperature in electronegative plasmas. In essence, the method consists of producing an electropositive channel (negative ion free region) via pulsed laser photo-detachment within an electronegative plasma bulk. Electrostatic probes placed in this channel measure the change in the electron density. A second pulse might be used to track the negative ion recovery. From this, the negative ion density and temperature can be determined. We study the formation and relaxation of the electropositive channel via a two-dimensional Particle-In-Cell/Mote Carlo collision model. The simulation is mainly carried out in a Hydrogen plasma with an electronegativity of α = 1, with a parametric study for α up to 20. The temporal and spatial evolution of the plasma potential and the electron densities shows the formation of a double layer (DL) confining the photo-detached electrons within the electropositive channel. This DL evolves into two fronts that move in the opposite directions inside and outside of the laser spot region. As a consequence, within the laser spot region, the background and photo-detached electron energy distribution function relaxes/thermalizes via collisionless effects such as Fermi acceleration and Landau damping. Moreover, the simulations show that collisional effects and the DL electric field strength might play a non-negligible role in the negative ion recovery within the laser spot region, leading to a two-temperature negative ion distribution. The latter result might have important effects in the determination of the negative ion density and temperature from laser photo detachment diagnostic.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

High Energy Density Physics of Inertial Confinement Fusion Ablator Materials

The historic December 5, 2022 experiment at Lawrence Livermore National Lab’s (LLNL) National Ignition Facility (NIF) reached fusion energy ignition for the first time. This is the most important scientific breakthrough of the 21st century paves the way to future clean inertial fusion energy (IFE). The diamond (high density carbon (HDC)) ablator material used in this experiment displays detrimental effects due to the development of hydrodynamic instabilities at the diamond/fuel interface under shock compression. New alternatives to diamond ablators are required to step up the energy yield in ICF experiments. The unique combination of mechanical strength (approaching that of diamond), the ability to accommodate high-Z dopants (in contrast to diamond), and the tunability of the properties (through synthesis material with varying sp 3 content) make amorphous carbon (a-C) a promising material for next-generation IFE ablative capsules. However, despite its critical importance to the IFE program, the behavior of a-C carbon at extreme temperatures and pressures remains largely unexplored. The primary goals of this project were to perform groundbreaking dynamic compression experiments and predictive simulations to uncover the fundamental high-energy-density physics of amorphous carbon. Our goals were (1) to uncover the metastability range of amorphous carbon and probe phase transitions to diamond or metastable supercooled liquid carbon; (2) to acquire high-quality equation of state (EOS) data and develop an experimentally validated EOS from machine-learning MD simulations of the complex states of carbon; and (3) to uncover the complex behavior of carbon liquid in both thermodynamically stable and metastable supercooled states by accessing large areas of carbon phase diagram with amorphous samples with variable sp 3 content. Our proposed experimental program included measurements of equation of state and diffraction measurements using the Omega EP laser at the Laboratory of Laser Energetics at the University of Rochester. The theoretical/simulation program involved the development of machine-learning models of the complex response of amorphous carbon under dynamic compression by performing molecular dynamics simulations at experimental time and length scales using leadership class DOE supercomputers. Simulations guided experiments to observe predicted phenomena and acquire critical experimental data in specific pressure-temperature domains to validate theoretical models. This research delivered fundamental properties of novel amorphous carbon IFE ablator material, including phase diagram and EOS. These results will aid in IFE target design and implosion experiments. A unique combination of predictive simulations and dynamic and static experiments provided a highly inspirational intellectual environment for graduate students and postdocs involved in this project.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Predicting kinetic nanocrystal shapes through multi-scale theory and simulation: Polyvinylpyrrolidone-mediated growth of Ag nanocrystals

In the shape-controlled synthesis of colloidal Ag nanocrystals, structure-directing agents, particularly polyvinylpyrrolidone (PVP), are known to be a key additive in making nanostructures with well-defined shapes. Although many Ag nanocrystals have been successfully synthesized using PVP, the mechanism by which PVP actuates shape control remains elusive. Here, we present a multi-scale theoretical framework for kinetic Wulff shape predictions that accounts for the chemical environment, which we used to probe the kinetic influence of the adsorbed PVP film. Within this framework, we use umbrella-sampling molecular dynamics simulations to calculate the potential of mean force and diffusion coefficient profiles of Ag atom deposition onto Ag(100) and Ag(111) in ethylene glycol solution with surface-adsorbed PVP. We use these profiles to calculate the mean-first passage times and implement extensive Brownian dynamics simulations, which allows the kinetic effects to be quantitatively evaluated. Our results show that PVP films can regulate the flux of Ag atoms to be greater towards Ag(111) than Ag(100). PVP’s preferential binding towards Ag(100) over Ag(111) gives PVP its flux-regulating capabilities through the lower free-energy barrier of Ag atoms to cross the lower-density PVP film on Ag(111) and enhanced Ag trapping by the extended PVP film on Ag(111). Under kinetic control, {100}-faceted nanocrystals will be formed when the Ag flux is greater towards Ag(111). Furthermore, the predicted kinetic Wulff shapes are in agreement with the analogous experimental system.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Determination of the Alfvén Oscillation Location in the TUMAN-3M Tokamak Plasma

The Alfvén oscillations have been studied in ohmically heated deuterium discharges with LH-transition in the TUMAN-3M tokamak in order to clarify their location in a plasma column. The Alfvén oscillation location was determined by comparison of the oscillation frequency measured with magnetic probes and that calculated from local density assuming the typical dispersion relation for Alfvén waves f = (2π){sup −1}k{sub ||}v{sub A}, where v{sub A} is the Alfvén velocity and k{sub ||} is the the parallel wave number in the direction of the magnetic field. It was found that they are localized in central part of plasma column inside r/a < 0.5 region. Candidate sets of mode numbers have been determined.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Effect of Diphenyl Content on Viscoelasticity of Poly(dimethyl- co -diphenyl)siloxane Melt and Network

Polydimethylsiloxane (PDMS) is one of the most widely used polymeric materials for sealants, adhesives, lubricants, and thermal as well as electrical insulation. At low temperatures, however, PDMS is subject to crystallization that can cause deterioration in mechanical function. A common way to suppress such crystallization is through the incorporation of phenylsiloxane into the backbone of polysiloxane. Nevertheless, the introduction of phenyl components, even in small quantities, could potentially change the properties of the siloxane in a significant way. In this work, a series of mechanical tests and finite element simulations were performed to study the macroscale viscoelasticity of two poly(dimethyl-co-diphenyl)siloxane formulations in order to understand the effects of a few percent diphenyl contents on the viscoelasticity of the polysiloxane material. Here, we utilized the small-angle X-ray scattering to investigate the microscopic structures of the copolymers and broadband dielectric spectroscopy and rheology to probe the chain dynamics at the microscale. The results of these characterizations were used to inform the finite element simulations. We found that the degree of cross-linking does not significantly alter the microstructure but can profoundly affect the viscoelastic response of the copolymer networks. The corresponding hysteretic behavior is interpreted in terms of reptation-like motion and relaxation of the effective free chains in the cured polymer network. The relaxation of the copolymer chains is slowed significantly by even a small increase in the molar ratio of the diphenyl component.

36 MATERIALS SCIENCE↗
DOE OSTI2013

FAINT SUBMILLIMETER GALAXY COUNTS AT 450 {mu}m

We present the results of SCUBA-2 observations at 450 {mu}m and 850 {mu}m of the field lensed by the massive cluster A370. With a total survey area >100 arcmin{sup 2} and 1{sigma} sensitivities of 3.92 and 0.82 mJy beam{sup -1} at 450 and 850 {mu}m, respectively, we find a secure sample of 20 sources at 450 {mu}m and 26 sources at 850 {mu}m with a signal-to-noise ratio (S/N) > 4. Using the latest lensing model of A370 and Monte Carlo simulations, we derive the number counts at both wavelengths. The 450 {mu}m number counts probe a factor of four deeper than the counts recently obtained from the Herschel Space Telescope at similar wavelengths, and we estimate that {approx}47%-61% of the 450 {mu}m extragalactic background light resolved into individual sources with 450 {mu}m fluxes greater than 4.5 mJy. The faint 450 {mu}m sources in the 4{sigma} sample have positional accuracies of 3 arcsec, while brighter sources (S/N >6{sigma}) are good to 1.4 arcsec. Using a deep radio map (1{sigma} {approx} 6 {mu}Jy) we find that the percentage of submillimeter sources having secure radio counterparts is 85% for 450 {mu}m sources with intrinsic fluxes >6 mJy and 67% for 850 {mu}m sources with intrinsic fluxes >4 mJy. We also find that 67% of the >4{sigma} 450 {mu}m sources are detected at 850 {mu}m, while the recovery rate at 450 {mu}m of >4{sigma} 850 {mu}m sources is 54%. Combined with the source redshifts estimated using millimetric flux ratios, the recovered rate is consistent with the scenario where both 450 {mu}m and 20 cm emission preferentially select lower redshift dusty sources, while 850 {mu}m emission traces a higher fraction of dusty sources at higher redshifts. We identify potential counterparts in various wavelengths from X-ray to mid-infrared and measure the multiwavelength photometry, which we then use to analyze the characteristics of the sources. We find three X-ray counterparts to our robust submillimeter sample (S/N > 5), giving an active galactic nucleus fraction for our 450 (850) {mu}m sample of 3/8 (3/9) or 38% (33%). We also find a correlation between the K{sub s} band and the 850 {mu}m/20 cm flux ratio.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Active virus-host interactions at sub-freezing temperatures in Arctic peat soil

Abstract Background Winter carbon loss in northern ecosystems is estimated to be greater than the average growing season carbon uptake and is primarily driven by microbial decomposers. Viruses modulate microbial carbon cycling via induced mortality and metabolic controls, but it is unknown whether viruses are active under winter conditions (anoxic and sub-freezing temperatures). Results We used stable isotope probing (SIP) targeted metagenomics to reveal the genomic potential of active soil microbial populations under simulated winter conditions, with an emphasis on viruses and virus-host dynamics. Arctic peat soils from the Bonanza Creek Long-Term Ecological Research site in Alaska were incubated under sub-freezing anoxic conditions with H 2 18 O or natural abundance water for 184 and 370 days. We sequenced 23 SIP-metagenomes and measured carbon dioxide (CO 2 ) efflux throughout the experiment. We identified 46 bacterial populations (spanning 9 phyla) and 243 viral populations that actively took up 18 O in soil and respired CO 2 throughout the incubation. Active bacterial populations represented only a small portion of the detected microbial community and were capable of fermentation and organic matter degradation. In contrast, active viral populations represented a large portion of the detected viral community and one third were linked to active bacterial populations. We identified 86 auxiliary metabolic genes and other environmentally relevant genes. The majority of these genes were carried by active viral populations and had diverse functions such as carbon utilization and scavenging that could provide their host with a fitness advantage for utilizing much-needed carbon sources or acquiring essential nutrients. Conclusions Overall, there was a stark difference in the identity and function of the active bacterial and viral community compared to the unlabeled community that would have been overlooked with a non-targeted standard metagenomic analysis. Our results illustrate that substantial active virus-host interactions occur in sub-freezing anoxic conditions and highlight viruses as a major community-structuring agent that likely modulates carbon loss in peat soils during winter, which may be pivotal for understanding the future fate of arctic soils' vast carbon stocks.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Dwarf Galaxies at Cosmic Noon: New JWST Constraints on Satellite Models and Subhalo Tidal Evolution

The advent of JWST has revolutionized the study of faint satellite galaxies at z ≳ 1, enabling statistical constraints on galaxy evolution and the galaxy–halo connection in a previously unexplored mass and redshift regime. We compare satellite abundances at 1 < z < 3.5 from recent JWST observations with predictions from cosmological dark-matter-only zoom-in simulations. We identify and quantify several sources of biases that can impact theoretical satellite counts, finding that assumptions about subhalo tidal evolution introduce the largest uncertainty in predictions for the satellite mass function. Using a flexible galaxy disruption model, we explore a range of disruption scenarios, spanning hydrodynamically motivated and idealized prescriptions, to bracket plausible physical outcomes. We show that varying galaxy durability can change the predicted satellite mass functions by a factor of ∼3.5. The JWST data and our fiducial model are consistent within 1σ–2σ across the full redshift (1 < z < 3.5) and stellar mass (M⋆ > 10 7 M ⊙ ) range probed. We find evidence that subhalos are at least as long-lived as predicted by hydrodynamic simulations. Our framework will enable robust constraints on the tidal evolution of subhalos with future observations. This work presents the first direct comparison between cosmological models and observations of the high-redshift satellite population in this low-mass regime. These results showcase JWST’s emerging power to test structure formation in the first half of the Universe in a new domain and to constrain the physical processes driving the evolution of low-mass galaxies across cosmic time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study

The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

MO-G-BRF-06: Radiotherapy and Prompt Oxygen Dynamics

Purpose: Adaptive radiotherapy requires a knowledge of the changing local tumor oxygen concentrations for times on the order of the treatment time, a time scale far shorter than cell death and proliferation. This knowledge will be needed to guide hypofractionated radiotherapy. Methods: A diffuse optical probe system was developed to spatially average over the whole interior of athymic Sprague Dawley nude mouse xenografts of human head and neck cancers. The blood volume and hemoglobin saturation was measured in real time. The quantities were measured with spectral fitting before and after 10 Gy of radiation is applied. An MRI BOLD scan is acquired before and after 10 Gy that measures regional changes in R2* which is inversely proportional to oxygen availability. Simulations were performed to fit the blood oxygen dynamics and infer changes in hypoxia within the tumor. Results: The optical probe measured nearly constant blood volume and a significant drop in hemoglobin saturation of about 30% after 10 Gy over the time scale of less than 30 minutes. The averaged R2* within the tumor volume increased by 15% after the 10 Gy dose, which is consistent with the optical results. The simulations and experiments support likely dynamic metabolic changes and/or fast vasoconstrictive signals are occurring that change the oxygen concentrations significantly, but not cell death or proliferation. Conclusion: Significant oxygen changes were observed to occur within 30 minutes, coinciding with the treatment time scale. This dynamic is very important for patient specific adaptive therapy. For hypofractionated therapy, the local instantaneous oxygen content is likely the most important variable to control. The invention of a bedside device for the purpose of measuring the instantaneous response to large radiation doses would be an important step to future improvements in outcome.

60 APPLIED LIFE SCIENCES↗