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At least 685 records · Page 38

Activation of Water by Thorium Cation: A Guided Ion Beam and Quantum Chemical Study

The reaction of atomic thorium cations with deuterated water as a function of kinetic energy from thermal to 10 eV was studied using guided ion beam tandem mass spectrometry. At thermal energies, both ThO{sup +} + D{sub 2} and DThO{sup +} + D are formed in barrierless exothermic processes and reproduce results in the literature obtained using ion cyclotron resonance mass spectrometry. As the energy is increased, the branching ratio between these two channels changes such that the dominant product changes from ThO{sup +} to DThO{sup +} and back to ThO{sup +}, until ThD{sup +} + OD is energetically available and is the dominant product channel. To help understand these experimental results, a variety of theoretical approaches were tried and used to establish a potential energy surface, which compares well with previous theoretical studies. Utilizing the theoretical results, the kinetic energy dependent branching ratio between the ThO{sup +} + D{sub 2} and DThO{sup +} + D channels was calculated using both RRKM and phase space theory (PST). The results indicate that consideration of angular momentum conservation (as in PST) and spin-orbit corrected energies are needed to reproduce experimental results quantitatively. The PST modeling also provides relative energies for the two competing transition states that lead to the primary products, for which theory provides reasonable agreement. .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Kinetic electron and ion instability of the lunar wake simulated at physical mass ratio

The solar wind wake behind the moon is studied with 1D electrostatic particle-in-cell (PIC) simulations using a physical ion to electron mass ratio (unlike prior investigations); the simulations also apply more generally to supersonic flow of dense magnetized plasma past non-magnetic objects. In this work, a hybrid electrostatic Boltzmann electron treatment is first used to investigate the ion stability in the absence of kinetic electron effects, showing that the ions are two-stream unstable for downstream wake distances (in lunar radii) greater than about three times the solar wind Mach number. Simulations with PIC electrons are then used to show that kinetic electron effects can lead to disruption of the ion beams at least three times closer to the moon than in the hybrid simulations. This disruption occurs as the result of a novel wake phenomenon: the non-linear growth of electron holes spawned from a narrow dimple in the electron velocity distribution. Most of the holes arising from the dimple are small and quickly leave the wake, approximately following the unperturbed electron phase-space trajectories, but some holes originating near the center of the wake remain and grow large enough to trigger disruption of the ion beams. Lastly, non-linear kinetic-electron effects are therefore essential to a comprehensive understanding of the 1D electrostatic stability of such wakes, and possible observational signatures in ARTEMIS data from the lunar wake are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory—e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states—and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Suppression of Space Charge Induced Beam Halo in Nonlinear Focusing Channel

An intense non-uniform particle beam exhibits strong emittance growth and halo formation in focusing channels due to nonlinear space charge forces of the beam. This phenomenon limits beam brightness and results in particle losses. The problem is connected with irreversible distortion of phase space volume of the beam in conventional focusing structures due to filamentation in phase space. Emittance growth is accompanied by halo formation in real space, which results in inevitable particle losses. We discuss a new approach for solving a self-consistent problem for a matched non-uniform beam in two-dimensional geometry. The resulting solution is applied to the problem of beam transport, while avoiding emittance growth and halo formation by the use of nonlinear focusing field. Conservation of a beam distribution function is demonstrated analytically and by particle-in-cell simulation for a beam with a realistic beam distribution.

43 PARTICLE ACCELERATORS↗

THE CONVERGENCE OF PARTICLE-IN-CELL SCHEMES FOR COSMOLOGICAL DARK MATTER SIMULATIONS

Particle methods are a ubiquitous tool for solving the Vlasov–Poisson equation in comoving coordinates, which is used to model the gravitational evolution of dark matter (DM) in an expanding universe. However, these methods are known to produce poor results on idealized test problems, particularly at late times, after the particle trajectories have crossed. To investigate this, we have performed a series of one- and two-dimensional “Zel’dovich pancake” calculations using the popular particle-in-cell (PIC) method. We find that PIC can indeed converge on these problems provided that the following modifications are made. The first modification is to regularize the singular initial distribution function by introducing a small but finite artificial velocity dispersion. This process is analogous to artificial viscosity in compressible gas dynamics, and, as with artificial viscosity, the amount of regularization can be tailored so that its effect outside of a well-defined region—in this case, the high-density caustics—is small. The second modification is the introduction of a particle remapping procedure that periodically reexpresses the DM distribution function using a new set of particles. We describe a remapping algorithm that is third-order accurate and adaptive in phase space. This procedure prevents the accumulation of numerical errors in integrating the particle trajectories from growing large enough to significantly degrade the solution. Once both of these changes are made, PIC converges at second order on the Zel’dovich pancake problem, even at late times, after many caustics have formed. Furthermore, the resulting scheme does not suffer from the unphysical, small-scale “clumping” phenomenon known to occur on the pancake problem when the perturbation wavevector is not aligned with one of the Cartesian coordinate axes.

79 ASTRONOMY AND ASTROPHYSICS↗

Issues in measure-preserving three dimensional flow integrators: Self-adjointness, reversibility, and non-uniform time stepping

Properties of integration schemes for solenoidal fields in three dimensions are studied, with a focus on integrating magnetic field lines in a plasma using adaptive time stepping. It is shown that implicit midpoint (IM) and a scheme we call three-dimensional leapfrog (LF) can do a good job (in the sense of preserving KAM tori) of integrating fields that are reversible, or (for LF) have a “special divergence-free” (SDF) property. We review the notion of a self-adjoint scheme, showing that such schemes are at least second order accurate and can always be formed by composing an arbitrary scheme with its adjoint. We also review the concept of reversibility, showing that a reversible but not exactly volume-preserving scheme can lead to a fractal invariant measure in a chaotic region, although this property may not often be observable. We also show numerical results indicating that the IM and LF schemes can fail to preserve KAM tori when the reversibility property (and the SDF property for LF) of the field is broken. We discuss extensions to measure preserving flows, the integration of magnetic field lines in a plasma and the integration of rays for several plasma waves. The main new result of this paper relates to non-uniform time stepping for volume-preserving flows. We investigate two potential schemes, both based on the general method of Feng and Shang [Numer. Math. 71, 451 (1995)], in which the flow is integrated in split time steps, each Hamiltonian in two dimensions. The first scheme is an extension of the method of extended phase space, a well-proven method of symplectic integration with non-uniform time steps. This method is found not to work, and an explanation is given. The second method investigated is a method based on transformation to canonical variables for the two split-step Hamiltonian systems. This method, which is related to the method of non-canonical generating functions of Richardson and Finn [Plasma Phys. Controlled Fusion 54, 014004 (2012)], appears to work very well.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Using Clustering to Establish Climate Regimes from PCM Output

A multivariate statistical clustering technique--based on the k-means algorithm of Hartigan has been used to extract patterns of climatological significance from 200 years of general circulation model (GCM) output. Originally developed and implemented on a Beowulf-style parallel computer constructed by Hoffman and Hargrove from surplus commodity desktop PCs, the high performance parallel clustering algorithm was previously applied to the derivation of ecoregions from map stacks of 9 and 25 geophysical conditions or variables for the conterminous U.S. at a resolution of 1 sq km. Now applied both across space and through time, the clustering technique yields temporally-varying climate regimes predicted by transient runs of the Parallel Climate Model (PCM). Using a business-as-usual (BAU) scenario and clustering four fields of significance to the global water cycle (surface temperature, precipitation, soil moisture, and snow depth) from 1871 through 2098, the authors' analysis shows an increase in spatial area occupied by the cluster or climate regime which typifies desert regions (i.e., an increase in desertification) and a decrease in the spatial area occupied by the climate regime typifying winter-time high latitude perma-frost regions. The patterns of cluster changes have been analyzed to understand the predicted variability in the water cycle on global and continental scales. In addition, representative climate regimes were determined by taking three 10-year averages of the fields 100 years apart for northern hemisphere winter (December, January, and February) and summer (June, July, and August). The result is global maps of typical seasonal climate regimes for 100 years in the past, for the present, and for 100 years into the future. Using three-dimensional data or phase space representations of these climate regimes (i.e., the cluster centroids), the authors demonstrate the portion of this phase space occupied by the land surface at all points in space and time. Any single spot on the globe will exist in one of these climate regimes at any single point in time. By incrementing time, that same spot will trace out a trajectory or orbit between and among these climate regimes (or atmospheric states) in phase (or state) space. When a geographic region enters a state it never previously visited, a climatic change is said to have occurred. Tracing out the entire trajectory of a single spot on the globe yields a 'manifold' in state space representing the shape of its predicted climate occupancy. This sort of analysis enables a researcher to more easily grasp the multivariate behavior of the climate system.

Oglesby, Robert↗

Full particle orbit effects in regular and stochastic magnetic fields

Here we present a numerical study of charged particle motion in a time-independent magnetic field in cylindrical geometry. The magnetic field model consists of an unperturbed reversed-shear (non-monotonic q-profile) helical part and a perturbation consisting of a superposition of modes. Contrary to most of the previous studies, the particle trajectories are computed by directly solving the full Lorentz force equations of motion in a six-dimensional phase space using a sixth-order, implicit, symplectic Gauss-Legendre method. The level of stochasticity in the particle orbits is diagnosed using averaged, effective Poincare sections. It is shown that when only one mode is present, the particle orbits can be stochastic even though the magnetic field line orbits are not stochastic (i.e., fully integrable). The lack of integrability of the particle orbits in this case is related to separatrix crossing and the breakdown of the global conservation of the magnetic moment. Some perturbation consisting of two modes creates resonance overlapping, leading to Hamiltonian chaos in magnetic field lines. Then, the particle orbits exhibit a nontrivial dynamics depending on their energy and pitch angle. It is shown that the regions where the particle motion is stochastic decrease as the energy increases. The non-monotonicity of the q-profile implies the existence of magnetic ITBs (internal transport barriers) which correspond to shearless flux surfaces located in the vicinity of the q-profile minimum. It is shown that depending on the energy, these magnetic ITBs might or might not confine particles. That is, magnetic ITBs act as an energy-dependent particle confinement filter. Magnetic field lines in reversed-shear configurations exhibit topological bifurcations (from homoclinic to heteroclinic) due to separatrix reconnection. Finally, we show that a similar but more complex scenario appears in the case of particle orbits that depend in a non-trivial way on the energy and pitch angle of the particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The Main Sequence of Explosive Solar Active Regions: Comparison of Emerging and Mature Active Regions

For mature active regions, an active region s magnetic flux content determines the maximum free energy the active region can have. Most Large flares and CMEs occur in active regions that are near their free-energy limit. Active-region flare power radiated in the GOES 1-8 band increases steeply as the free-energy limit is approached. We infer that the free-energy limit is set by the rate of release of an active region s free magnetic energy by flares, CMEs and coronal heating balancing the maximum rate the Sun can put free energy into the active region s magnetic field. This balance of maximum power results in explosive active regions residing in a "mainsequence" in active-region (flux content, free energy content) phase space, which sequence is analogous to the main sequence of hydrogen-burning stars in (mass, luminosity) phase space.

Falconer, David↗

Space charge dominated momentum spread and compensation strategies in the post-linac section of Proton Improvement Plan-II at Fermilab

The upcoming Proton Improvement Plan-II (PIP-II), designated for enhancements to the Fermilab accelerator complex, features a new 800 MeV superconducting linac and a Beam Transfer Line (BTL) to transport the beam to the existing Booster synchrotron. To mitigate the space charge tune shift associated with a high intensity accumulated beam, the low emittance linac beam is used to paint the ring phase space both transversely and longitudinally. To prevent losses caused by particles injected outside the rf separatrix while painting longitudinal phase space, the momentum spread of the incoming beam should not exceed 2.1 x 10^-4. Detailed simulations showed that due to space charge, the rms momentum spread increases to 4 x 10^-4 while it is transported in the BTL --about twice the allowable limit. In this paper, we outline a mitigation strategy involving a debuncher cavity. We discuss location, operating frequency, and gap voltage under both nominal and perturbed beam conditions, specifically accounting for momentum jitter. The impact of cavity misalignments is also assessed. The paper concludes by recommending an optimized configuration.

43 PARTICLE ACCELERATORS↗

Rare Earth Nitrate Hybrid Double Perovskites [Me 4 N] 2 [MLn(NO 3 ) 6 ] (M = Na–Cs; Ln = La–Gd, ex. Pm)

An exploration of the synthetic and structural phase space of rare earth hybrid double perovskites A 2 B'BX 6 (A = organocation, B' = M + , B = M 3+ , X = molecular bridging anion) that include X = NO 3 – and B' = alkali metal is reported, complementing earlier studies of the [Me 4 N] 2 [KB(NO 3 ) 6 ] (B = Am, Cm, La–Nd, Sm–Lu, Y) (Me 4 N = (CH 3 ) 4 N + ) compounds. In the present efforts, the synthetic phase space of these systems is explored by varying the identity of the alkali metal ion at the B'-site. Herein, we report three new series of the form [Me 4 N] 2 [B'B(NO 3 ) 6 ] (B = La–Nd, Sm–Gd; B' = Na, Rb, Cs). The early members of the Na-series crystallize in the trigonal space group R3̅ from La to Nd where a phase transition occurs in the phase between 273 and 300 K, going from R3̅ to the high-symmetry, cubic space group Fm3̅m. The preceding trigonal members of the Na-series also undergo phase transitions to cubic symmetry at temperatures above 300 K, establishing a decreasing trend in the phase-transition temperature. The remainder of the Na-series, as well as the Rb- and Cs-series, all crystallize in Fm3̅m at 300 K. The temperature-dependent phase behavior of the synthesized phases is studied via variable-temperature spectroscopic methods and high-resolution powder X-ray diffractometry. All phases were characterized via single-crystal and powder X-ray diffraction and Fourier transform infrared (FT-IR) and Raman spectroscopic methods. These results demonstrate the versatility of the perovskite structure type to include rare earth ions, nitrate ions, and a suite of alkali metal ions and serve as a foundation for the design of functional rare earth hybrid double perovskite materials such as those possessing useful multiferroic, optical, and magnetic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Space shuttle phase B. Volume 2: Technical summary, addendum A

A study was conducted to analyze the characteristics and performance data for the booster vehicles to be used with the space shuttle operations. It was determined that the single pressure-fed booster offered the lowest program cost per flight of the pressure-fed booster arrangements studied. The fly back booster required the highest peak annual funding and highest program cost. It was recommended that the pressure-fed booster, series burn with liquid oxygen phase, be continued for further study. The flyback booster study was discontinued. Both solid and liquid propelled booster vehicles with 14 by 45 foot and 15 by 60 foot payload orbiters were considered.

Source record↗

Measurements of $ \mathrm{t}\overline{\mathrm{t}} $ differential cross sections in proton-proton collisions at $ \sqrt{\mathrm{s}}=13 $ TeV using events containing two leptons

Measurements of differential top quark pair $\mathrm{t\overline{t}}$ cross sections using events produced in proton-proton collisions at a centre-of-mass energy of 13 TeV containing two oppositely charged leptons are presented. The data were recorded by the CMS experiment at the CERN LHC in 2016 and correspond to an integrated luminosity of 35.9 fb$^{-1}$. The differential cross sections are presented as functions of kinematic observables of the top quarks and their decay products, the $\mathrm{t\overline{t}}$ system, and the total number of jets in the event. The differential cross sections are defined both with particle-level objects in a fiducial phase space close to that of the detector acceptance and with parton-level top quarks in the full phase space. All results are compared with standard model predictions from Monte Carlo simulations with next-to-leading-order (NLO) accuracy in quantum chromodynamics (QCD) at matrix-element level interfaced to parton-shower simulations. Where possible, parton-level results are compared to calculations with beyond-NLO precision in QCD. Significant disagreement is observed between data and all predictions for several observables. As a result, the measurements are used to constrain the top quark chromomagnetic dipole moment in an effective field theory framework at NLO in QCD and to extract $\mathrm{t\overline{t}}$ and leptonic charge asymmetries.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Investigating the domain of validity of the Gubser solution to the Boltzmann equation

Here, we study the evolution of the one particle distribution function that solves exactly the relativistic Boltzmann equation within the relaxation time approximation for a conformal system undergoing simultaneously azimuthally symmetric transverse and boost-invariant longitudinal expansion. We show, for arbitrary values of the shear viscosity to entropy density ratio, that the distribution function can become negative in certain kinematic regions of the available phase space depending on the boundary conditions. For thermal equilibrium initial conditions, we determine numerically the physical boundary in phase space where the distribution function is always positive definite. The requirement of positivity of this particular exact solution restricts its domain of validity, and it imposes physical constraints on its applicability.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗