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DOE OSTI2018

The Global Statistical Response of the Outer Radiation Belt During Geomagnetic Storms

Using the total radiation belt electron content calculated from Van Allen Probe phase space density, the time-dependent and global response of the outer radiation belt during storms is statistically studied. Using phase space density reduces the impacts of adiabatic changes in the main phase, allowing a separation of adiabatic and nonadiabatic effects and revealing a clear modality and repeatable sequence of events in storm time radiation belt electron dynamics. This sequence exhibits an important first adiabatic invariant (μ)-dependent behavior in the seed (150 MeV/G), relativistic (1,000 MeV/G), and ultrarelativistic (4,000 MeV/G) populations. The outer radiation belt statistically shows an initial phase dominated by loss followed by a second phase of rapid acceleration, while the seed population shows little loss and immediate enhancement. Lastly, the time sequence of the transition to the acceleration is also strongly μ dependent and occurs at low μ first, appearing to be repeatable from storm to storm.

58 GEOSCIENCES↗

DOE OSTI2013

The Lattice Boltzmann Method applied to neutron transport

In this paper the applicability of the Lattice Boltzmann Method to neutron transport is investigated. One of the main features of the Lattice Boltzmann method is the simultaneous discretization of the phase space of the problem, whereby particles are restricted to move on a lattice. An iterative solution of the operator form of the neutron transport equation is presented here, with the first collision source as the starting point of the iteration scheme. A full description of the discretization scheme is given, along with the quadrature set used for the angular discretization. An angular refinement scheme is introduced to increase the angular coverage of the problem phase space and to mitigate lattice ray effects. The method is applied to a model problem to investigate its applicability to neutron transport and the results are compared to a reference solution calculated, using MCNP. (authors)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Status of the Spallation Neutron Source beam test facility and progress of beam dynamics studies

The Spallation Neutron Source (SNS) Beam Test Facility (BTF) supports the study of beam dynamics in the front end of a high power LINAC. The BTF combines a replica of the SNS front end, including nearly-identical ion source, RFQ and MEBT, with extensive phase space diagnostics and a FODO transport line. Diagnostic capabilities include direct measurement of 6D phase space distribution and detection of halo distributions to a sensitivity of greater than one part-per-million. The goal of on-going BTF studies is to demonstrate accurate particle-in-cell modeling of halo growth and evolution by leveraging unprecedented accuracy in the description of the initial beam distribution. This work is motivated by operational experience at the SNS, which currently operates with beam loss that cannot be described by any model. This paper summarizes progress in the BTF beam study program as well as diagnostics development and recent upgrades to the beamline configuration.

Ruisard, Kiersten↗

DOE OSTI2014

CONSTRAINTS ON THE EMISSION GEOMETRIES AND SPIN EVOLUTION OF GAMMA-RAY MILLISECOND PULSARS

Millisecond pulsars (MSPs) are a growing class of gamma-ray emitters. Pulsed gamma-ray signals have been detected from more than 40 MSPs with the Fermi Large Area Telescope (LAT). The wider radio beams and more compact magnetospheres of MSPs enable studies of emission geometries over a broader range of phase space than non-recycled radio-loud gamma-ray pulsars. We have modeled the gamma-ray light curves of 40 LAT-detected MSPs using geometric emission models assuming a vacuum retarded-dipole magnetic field. We modeled the radio profiles using a single-altitude hollow-cone beam, with a core component when indicated by polarimetry; however, for MSPs with gamma-ray and radio light curve peaks occurring at nearly the same rotational phase, we assume that the radio emission is co-located with the gamma rays and caustic in nature. The best-fit parameters and confidence intervals are determined using a maximum likelihood technique. We divide the light curves into three model classes, with gamma-ray peaks trailing (Class I), aligned (Class II), or leading (Class III) the radio peaks. Outer gap and slot gap (two-pole caustic) models best fit roughly equal numbers of Class I and II, while Class III are exclusively fit with pair-starved polar cap models. Distinguishing between the model classes based on typical derived parameters is difficult. We explore the evolution of the magnetic inclination angle with period and spin-down power, finding possible correlations. While the presence of significant off-peak emission can often be used as a discriminator between outer gap and slot gap models, a hybrid model may be needed.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

TH-A-19A-10: Fast Four Dimensional Monte Carlo Dose Computations for Proton Therapy of Lung Cancer

Purpose: To develop and validate a fast and accurate four dimensional (4D) Monte Carlo (MC) dose computation system for proton therapy of lung cancer and other thoracic and abdominal malignancies in which the delivered dose distributions can be affected by respiratory motion of the patient. Methods: A 4D computer tomography (CT) scan for a lung cancer patient treated with protons in our clinic was used to create a time dependent patient model using our in-house, MCNPX-based Monte Carlo system (“MC{sup 2}”). The beam line configurations for two passively scattered proton beams used in the actual treatment were extracted from the clinical treatment plan and a set of input files was created automatically using MC{sup 2}. A full MC simulation of the beam line was computed using MCNPX and a set of phase space files for each beam was collected at the distal surface of the range compensator. The particles from these phase space files were transported through the 10 voxelized patient models corresponding to the 10 phases of the breathing cycle in the 4DCT, using MCNPX and an accelerated (fast) MC code called “FDC”, developed by us and which is based on the track repeating algorithm. The accuracy of the fast algorithm was assessed by comparing the two time dependent dose distributions. Results: The error of less than 1% in 100% of the voxels in all phases of the breathing cycle was achieved using this method with a speedup of more than 1000 times. Conclusion: The proposed method, which uses full MC to simulate the beam line and the accelerated MC code FDC for the time consuming particle transport inside the complex, time dependent, geometry of the patient shows excellent accuracy together with an extraordinary speed.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

Experimental observation of spin-dependent electron many-body effects in CdTe

In semiconductors, the spin degree of freedom is usually disregarded in the theoretical treatment of electron many-body effects such as band-gap renormalization and screening of the Coulomb enhancement factor. Nevertheless, as was observed experimentally in GaAs, not only the single-particle phase-space filling but also many-body effects are spin sensitive. In this paper, we report on time- and polarization-resolved differential transmission pump-probe measurements in CdTe, which has the same zincblende crystal structure but different material parameters compared to that of GaAs. We show experimentally that at room temperature in CdTe—unlike in GaAs—the pump-induced decrease of transmission due to the band-gap renormalization can even exceed the transmission increase due to the phase-space filling, which enables to measure directly the spin-sensitivity of the band-gap renormalization. We also observed that the influence of the band-gap renormalization is more prominent at low temperatures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Persistent topological features of dynamical systems

Inspired by an early work of Muldoon et al., Physica D 65, 1–16 (1993), we present a general method for constructing simplicial complex from observed time series of dynamical systems based on the delay coordinate reconstruction procedure. The obtained simplicial complex preserves all pertinent topological features of the reconstructed phase space, and it may be analyzed from topological, combinatorial, and algebraic aspects. In focus of this study is the computation of homology of the invariant set of some well known dynamical systems that display chaotic behavior. Persistent homology of simplicial complex and its relationship with the embedding dimensions are examined by studying the lifetime of topological features and topological noise. The consistency of topological properties for different dynamic regimes and embedding dimensions is examined. The obtained results shed new light on the topological properties of the reconstructed phase space and open up new possibilities for application of advanced topological methods. The method presented here may be used as a generic method for constructing simplicial complex from a scalar time series that has a number of advantages compared to the mapping of the same time series to a complex network.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

SU-E-T-405: Evaluation of the Raystation Electron Monte Carlo Algorithm for Varian Linear Accelerators

Purpose: To evaluate the Raystation v4.51 Electron Monte Carlo algorithm for Varian Trilogy, IX and 2100 series linear accelerators and commission for clinical use. Methods: Seventy two water and forty air scans were acquired with a water tank in the form of profiles and depth doses, as requested by vendor. Data was imported into Rayphysics beam modeling module. Energy spectrum was modeled using seven parameters. Contamination photons were modeled using five parameters. Source phase space was modeled using six parameters. Calculations were performed in clinical version 4.51 and percent depth dose curves and profiles were extracted to be compared to water tank measurements. Sensitivity tests were performed for all parameters. Grid size and particle histories were evaluated per energy for statistical uncertainty performance. Results: Model accuracy for air profiles is poor in the shoulder and penumbra region. However, model accuracy for water scans is acceptable. All energies and cones are within 2%/2mm for 90% of the points evaluated. Source phase space parameters have a cumulative effect. To achieve distributions with satisfactory smoothness level a 0.1cm grid and 3,000,000 particle histories were used for commissioning calculations. Calculation time was approximately 3 hours per energy. Conclusion: Raystation electron Monte Carlo is acceptable for clinical use for the Varian accelerators listed. Results are inferior to Elekta Electron Monte Carlo modeling. Known issues were reported to Raysearch and will be resolved in upcoming releases. Auto-modeling is limited to open cone depth dose curves and needs expansion.

43 PARTICLE ACCELERATORS↗

DOE OSTI2014

What is the fate of runaway positrons in tokamaks?

In this study, massive runaway positrons are generated by runaway electrons in tokamaks. The fate of these positrons encodes valuable information about the runaway dynamics. The phase space dynamics of a runaway position is investigated using a Lagrangian that incorporates the tokamak geometry, loop voltage, radiation and collisional effects. It is found numerically that runaway positrons will drift out of the plasma to annihilate on the first wall, with an in-plasma annihilation possibility less than 0.1%. The dynamics of runaway positrons provides signatures that can be observed as diagnostic tools.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Hamiltonian dynamics of an exotic action for gravity in three dimensions

The Hamiltonian dynamics and the canonical covariant formalism for an exotic action in three dimensions are performed. By working with the complete phase space, we report a complete Hamiltonian description of the theory such as the extended action, the extended Hamiltonian, the algebra among the constraints, the Dirac’s brackets and the correct gauge transformations. In addition, we show that in spite of exotic action and tetrad gravity with a cosmological constant give rise to the same equations of motion, they are not equivalent, in fact, we show that their corresponding Dirac’s brackets are quite different. Finally, we construct a gauge invariant symplectic form which in turn represents a complete Hamiltonian description of the covariant phase space. -- Highlights: •We report a detailed Hamiltonian analysis for an exotic action of gravity. •We show that Palatini and exotic actions are not equivalent. •The exotic action is a non-commutative theory. •The fundamental gauge transformations of the theory are Λ-deformed Poincaré transformations. •A Lorentz and gauge invariant symplectic two-form is constructed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

EXPLAINING THE OBSERVED VELOCITY DISPERSION OF DWARF GALAXIES BY BARYONIC MASS LOSS DURING THE FIRST COLLAPSE

In the widely adopted {Lambda} cold dark matter ({Lambda}CDM) scenario for galaxy formation, dwarf galaxies are the building blocks of larger galaxies. Since they formed at relatively early epochs when the background density was relatively high, they are expected to retain their integrity as satellite galaxies when they merge to form larger entities. Although many dwarf spheroidal galaxies are found in the galactic halo around the Milky Way, their phase-space density (or velocity dispersion) appears to be significantly smaller than that expected for satellite dwarf galaxies in the {Lambda}CDM scenario. In order to account for this discrepancy, we consider the possibility that they may have lost a significant fraction of their baryonic matter content during the first infall at the Hubble expansion turnaround. Such mass loss arises naturally due to the feedback by relatively massive stars that formed in their centers briefly before the maximum contraction. Through a series of N-body simulations, we show that the timely loss of a significant fraction of the dSphs initial baryonic matter content can have profound effects on their asymptotic half-mass radius, velocity dispersion, phase-space density, and the mass fraction between residual baryonic and dark matter.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Validation of a Monte Carlo model for the MLC-Elekta Precise with MCNP6 - Paper 76

Cancer treatment using radiotherapy techniques needs an accurate prediction of the dose delivered to the patient at each position. Treatment planning systems (TPS) allow the optimization of the dose delivered to the tumor volume while minimizing the dose absorbed by the surrounding healthy tissue. Commercial treatment planning systems use empirical deterministic algorithms that do not correctly estimate the dose in the surroundings of heterogeneities. This lack of accuracy is taken into account as bigger security margins in the treatment, reducing the potential effect of the treatment. However, Monte Carlo (MC) simulation techniques have proved to predict the dose distribution more accurately and also representing experimental data better. Nevertheless, the clinical application of these techniques has been limited by the long calculation times they require. As high performance computers decrease in cost MC simulations become more feasible to be used in TPS. The present work improves a simplified model of the MLC-Elekta Precise linear accelerator (linac or unit from now on) previously developed and correctly validated by the group. A multileaf collimator (MLC) has been modelled according to the manufacturer specifications and added to the previous model to allow higher conformity in the studies. The full geometry has been entered to the MCNP6 Monte Carlo code to simulate the transport of particles through the linac. The geometry also includes a cubic water phantom for dosimetry studies and validation with experimental data. The experimental data employed for the dose distribution comparison has been measured at the linac from the linac Hospital Universitari Clinic de Valencia (Spain). Additionally, particles are stored in a phase space surface before their entrance in the water to be analyzed and for performance optimization. Given the results presented, we conclude that this first approach to validate a model of the Elekta Precise linac from the Hospital Cl nic Universitari de Valancia represents well the depth-dose distribution, but fails at representing the dose profiles. It has been shown that they predict too much penumbra, probably caused by the filtration between the leaves. In order to solve this problems, further work is needed to improve the simulated model. This work will mainly focus on the multileaf collimator. Also, the codes developed by the group to analyze phase space files produced by MCNP6 have proven highly useful. As work progress and the codes are debugged, they will be published so that the community can take advantage of them.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2016

Gyrokinetic particle simulation of fast-electron driven beta-induced Aflvén eigenmode

The fast-electron driven beta-induced Alfvén eigenmode (e-BAE) in toroidal plasmas is investigated for the first time using global gyrokinetic particle simulations, where the fast electron is described by the drift kinetic equation. The simulation shows that the e-BAE propagates in the fast electron diamagnetic direction and its polarization is close to an ideal MHD mode. The phase space structure shows that only the fast electron processional resonance is responsible for the e-BAE excitations while fast-ion driven BAE can be excited through all the channels, including transit, bounce, and processional resonance.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

SU-E-T-46: A Monte Carlo Investigation of Radiation Interactions with Gold Nanoparticles in Water for 6 MV, 85 KeV and 40 KeV Photon Beams

Purpose: To determine the effect of gold-nanoparticles (AuNPs) on energy deposition in water for different irradiation conditions. Methods: TOPAS version B12 Monte Carlo code was used to simulate energy deposition in water from monoenergetic 40 keV and 85 keV photon beams and a 6 MV Varian Clinac photon beam (IAEA phase space file, 10x10 cm{sup 2}, SSD 100 cm). For the 40 and 85 keV beams, monoenergetic 2x2 mm{sup 2} parallel beams were used to irradiate a 30x30x10 µm {sup 3} water mini-phantom located at 1.5 cm depth in a 30x30x50 cm{sup 3} water phantom. 5000 AuNPs of 50 nm diameter were randomly distributed inside the mini-phantom. Energy deposition was scored in the mini-phantom with the AuNPs’ material set to gold and then water. For the 6 MV beam, we created another phase space (PHSP) file on the surface of a 2 mm diameter sphere located at 1.5 cm depth in the water phantom. The PHSP file consisted of all particles entering the sphere including backscattered particles. Simulations were then performed using the new PHSP as the source with the mini-phantom centered in a 2 mm diameter water sphere in vacuum. The g4em-livermore reference list was used with “EMRangeMin/EMRangeMax = 100 eV/7 MeV” and “SetProductionCutLowerEdge = 990 eV” to create the new PHSP, and “SetProductionCutLowerEdge = 100 eV” for the mini-phantom simulations. All other parameters were set as defaults (“finalRange = 100 µm”). Results: The addition of AuNPs resulted in an increase in the mini-phantom energy deposition of (7.5 ± 8.7)%, (1.6 ± 8.2)%, and (−0.6 ± 1.1)% for 40 keV, 85 keV and 6 MV beams respectively. Conclusion: Enhanced energy deposition was seen at low photon energies, but decreased with increasing energy. No enhancement was observed for the 6 MV beam. Future work is required to decrease the statistical uncertainties in the simulations. This research is partially supported from institutional funds from the Center for Radiation Oncology Research, The University of Texas MD Anderson Cancer Center.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

Assessing the structure of classical molecular optimal control landscapes

Here we consider laser-driven optimal control landscape of a molecule from a classical mechanical perspective. The goal of optimal control in the present work is to steer the molecule from an initial state to a target state, denoted by two distinct points in phase space. Thus, a particular control objective is given as the difference between the final achieved phase space point and the target. The corresponding control landscape is defined as the latter control objective as a functional of the control field. While previous examination of the landscape critical points (i.e., a suboptimal point on the landscape where there is a zero gradient) has shown that the landscape topology is generally trap-free, the structure of the landscape away from these critical points is not well understood. We explore the landscape structure by examining an underlying metric defined as the ratio R of the gradient-based optimization path length of the control field evolution to the Euclidean distance between a given initial control field and the resultant optimal control field, where the latter field corresponds to a point at the top of the landscape. We analyze the path length-to-distance ratio R analytically for a linear forced harmonic oscillator and numerically for a nonlinear forced Morse oscillator. For the linear forced harmonic oscillator, we find that R ≤ $\sqrt{2}$ and reaches its minimum value of 1 (i.e., corresponding to “a straight shot” through control space) in the large target time limit, as well as at special finite target times. The ratio R is similarly small for Morse oscillator simulations when following a steepest-ascent path to the top of the landscape, implying that the landscape is quite smooth and devoid of gnarled features. This conclusion is exemplified for a path discovered with R≃ 1.0 where simply following the initial gradient direction takes the climb very close to the top of the landscape. These findings are consistent with a variety of previous like simulations examining R in quantum control scenarios.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Comparison of heavy-ion transport simulations: Collision integral in a box

Simulations by transport codes are indispensable to extract valuable physical information from heavy-ion collisions. In order to understand the origins of discrepancies among different widely used transport codes, we compare 15 such codes under controlled conditions of a system confined to a box with periodic boundary, initialized with Fermi-Dirac distributions at saturation density and temperatures of either 0 or 5 MeV. In such calculations, one is able to check separately the different ingredients of a transport code. In this second publication of the code evaluation project, we only consider the two-body collision term; i.e., we perform cascade calculations. When the Pauli blocking is artificially suppressed, the collision rates are found to be consistent for most codes (to within 1 % or better) with analytical results, or completely controlled results of a basic cascade code. In orderto reach that goal, it was necessary to eliminate correlations within the same pair of colliding particles that can be present depending on the adopted collision prescription. In calculations with active Pauli blocking, the blocking probability was found to deviate from the expected reference values. The reason is found in substantial phase-space fluctuations and smearing tied to numerical algorithms and model assumptions in the representation of phase space. This results in the reduction of the blocking probability in most transport codes, so that the simulated system gradually evolves away from the Fermi-Dirac toward a Boltzmann distribution. Since the numerical fluctuations are weaker in the Boltzmann-Uehling-Uhlenbeck codes, the Fermi-Dirac statistics is maintained there for a longer time than in the quantum molecular dynamics codes. As a result of this investigation, we are able to make judgements about the most effective strategies in transport simulations for determining the collision probabilities and the Pauli blocking. Finally, investigation in a similar vein of other ingredients in transport calculations, like the mean-field propagation or the production of nucleon resonances and mesons, will be discussed in the future publications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Dynamics-based halo model for large scale structure

Accurate modeling of the one-to-two halo transition has long been difficult to achieve. Here, we demonstrate that physically motivated halo definitions that respect the bimodal phase-space distribution of dark matter particles near halos resolves this difficulty. Specifically, the two phase-space components are overlapping and correspond to (1) particles orbiting the halo and (2) particles infalling into the halo for the first time. Motivated by this decomposition, García et al. [Mon. Not. R. Astron. Soc. 521, 2464 (2023)] advocated for defining halos as the collection of particles orbiting their self-generated potential. This definition identifies the traditional one-halo term of the halo-mass correlation function with the distribution of orbiting particles around a halo, while the two-halo term governs the distribution of infalling particles. We use dark matter simulations to demonstrate that the distribution of orbiting particles is finite and can be characterized by a single physical scale 𝑟 h , which we refer to as the halo radius. The two-halo term is described using a simple yet accurate empirical model based on the Zel’dovich correlation function. We further demonstrate that the halo radius imprints itself on the distribution of infalling particles at small scales. Our final model for the halo-mass correlation function is accurate at the ≈ 2% level for 𝑟∈ [0.1, 50] ℎ −1 Mpc. The Fourier transform of our best-fit model describes the halo-mass power spectrum with comparable accuracy for 𝑘 ∈ [0.06, 6.0] ℎ Mpc −1 .

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Designing Morphotropic Phase Composition in BiFeO 3

In classical morphotropic piezoelectric materials, rhombohedral and tetragonal phase variants can energetically compete to form a mixed phase regime with improved functional properties. Even though the discovery of morphotropic-like phases in multiferroic BiFeO 3 films has broadened this definition, accessing these phase spaces is still typically accomplished through isovalent substitution or heteroepitaxial strain which do not allow for continuous modification of phase composition postsynthesis. In this work, we show that it is possible to use low-energy helium implantation to tailor morphotropic phases of epitaxial BiFeO 3 films postsynthesis in a continuous and iterative manner. Applying this strain doping approach to morphotropic films creates a new phase space based on internal and external lattice stress that can be seen as an analogue to temperature–composition phase diagrams of classical morphotropic ferroelectric systems.

36 MATERIALS SCIENCE↗