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NASA NTRS1981

Energetic oxygen and sulfur ions in the Jovian magnetosphere

Observations of 1 to 20 MeV/nuc oxygen, sodium, and sulfur ions in the Jovian magnetosphere are reported. Measurements made by the cosmic ray subsystem on Voyager 1 and 2 were used to calculate abundances and energy spectra in the region from 5 to 20 Jovian radii. The phase space density of the oxygen ions calculated from the spectra has a positive radial gradient between 6 and 17 Jovian radii, indicating an inward diffusive flow. The diffusion coefficient upper limit at 9 Jovian radii is approximately 10 to the -5 power/s. This limit, combined with the analysis of Voyager plasma observations by Siscoe et al.1981, implies an upper limit to the mass loading rate near Io of approximately 10 to the 28th power ions/s. The energetic oxygen lifetime is within an order of magnitude of the strong pitch-angle diffusion lifetime in this region, with the largest total number of particles lost between 7.5 and 12.5 Jovian radii. It is shown that the losses are not due to geometric absorption by Io, absorption by dust grains, or energy loss in the plasma of the inner magnetosphere, and it is therefore postulated that the primary loss mechanism is pitch-angle scattering into the loss cone.

Gehrels, N.↗

NASA NTRS1991

Evaluating some computer enhancement algorithms that improve the visibility of cometary morphology

The observed morphology of cometary comae is determined by ejection circumstances and the interaction of the ejected material with the local environment. Anisotropic emission can provide useful information on such things as orientation of the nucleus, location of active areas on the nucleus, and the formation of ion structure near the nucleus. However, discrete coma features are usually diffuse, of low amplitude, and superimposed on a steep intensity gradient radial to the nucleus. To improve the visibility of these features, a variety of digital enhancement algorithms were employed with varying degrees of success. They usually produce some degree of spatial filtering, and are chosen to optimize visibility of certain detail. Since information in the image is altered, it is important to understand the effects of parameter selection and processing artifacts can have on subsequent interpretation. Using the criteria that the ideal algorithm must enhance low contrast features while not introducing misleading artifacts (or features that cannot be seen in the stretched, unprocessed image), the suitability of various algorithms that aid cometary studies were assessed. The strong and weak points of each are identified in the context of maintaining positional integrity of features at the expense of photometric information.

Larson, S. M.↗

NASA NTRS1991

Interstellar pickup protons at pressure-balanced structures

An improved version is presented of a recent investigation that attempted to measure the presence of interstellar pickup protons in the distant solar wind through their effects on the variations within pressure-balanced structures. The previous study's conclusion that the pickup protons, expected to be correlated with the solar wind density through the charge exchange ionization process, had become smeared in the radial direction is confirmed. It is proposed that quasi-linear diffusion of these energetic particles will produce the spatial uniformity inferred from the observations.

Isenberg, Philip A.↗

NASA NTRS1992

Energetic particle signatures of satellites and rings in Neptune's magnetosphere

The cosmic ray system on Voyager 2 found a trapped radiation environment in Neptune's inner magnetosphere which is controlled primarily by absorption at the rings and satellite surfaces. The intensity of electrons with kinetic energies approximately greater than 1 MeV shows particularly strong and narrow signatures associated with absorption by the satellite 1989N1 at an orbital radius of 4.75 Neptune radii. Closer to the planet are several signatures of the inner satellites and rings. Absorption limits the intensity of the inner radiation belt sufficiently for the maximum intensity to occur outside the orbit of 1989N1 at a magnetic L shell of about 7. Radial profiles of the electron phase space density show that electrons diffuse inward from a source in the outer magnetosphere. Many of the inward-diffusing electrons are absorbed upon reaching a satellite orbital radius, but the finite absorption efficiency allows some of the electrons to pass by unaffected. The locations of the satellite and ring signatures also provide constraints on the nondipolar components of the planetary magnetic field.

Selesnick, R. S.↗

NASA NTRS2007

Physics of the Dayside Magnetosphere: New Results From a Hybrid Kinetic Code

We use a global hybrid code kinetic model to demonstrate how kinetic processes at the bow shock and within the foreshock can dramatically modify the solar wind just before its interaction with the magnetosphere. During periods of steady radial interplanetary magnetic field (IMF) orientation, the foreshock fills with a diffuse population of suprathermal ions. The ions generate cavities marked by enhanced temperatures, depressed densities, and diminished magnetic field strengths that convect antisunward into the bow shock with the solar wind flow. Tangential discontinuities marked by inward-pointing electric fields and normals transverse to the Sun-Earth line generate hot flow anomalies marked by hot tenuous plasmas bounded by outward propagating shocks. When the motional electric field in the magnetosheath points inward towards the Earth, a solitary bow shock appears. For typical IMF orientations, the solitary shocks should appear at poorly sampled high latitudes, but for strongly northward or southward IMF orientations the solitary shocks should appear on the flanks of the magnetosphere. Although quasi-perpendicular, solitary shocks should be marked by turbulent magnetosheath flows, often directed towards the Sun-Earth line, and abrupt spike-like enhancements in the density and magnetic field strength at the shock. Finally,we show how flux transfer events generated between parallel subsolar reconnection lines are destroyed upon encountering the magnetopause at latitudes above the cusp.

Siebeck, D. G.↗

DOE OSTI2015

Molecular dynamics insight to phase transition in n-alkanes with carbon nanofillers

The present work aims to investigate the phase transition, dispersion and diffusion behavior of nanocomposites of carbon nanotube (CNT) and straight chain alkanes. These materials are potential candidates for organic phase change materials(PCMs) and have attracted flurry of research recently. Accurate experimental evaluation of the mass, thermal and transport properties of such composites is both difficult as well as economically taxing. Additionally it is crucial to understand the factors that results in modification or enhancement of their characteristic at atomic or molecular level. Classical molecular dynamics approach has been extended to elucidate the same. Bulk atomistic models have been generated and subjected to rigorous multistage equilibration. To reaffirm the approach, both canonical and constant-temperature, constant- pressure ensembles were employed to simulate the models under consideration. Explicit determination of kinetic, potential, non-bond and total energy assisted in understanding the enhanced thermal and transport property of the nanocomposites from molecular point of view. Crucial parameters including mean square displacement and simulated self diffusion coefficient precisely define the balance of the thermodynamic and hydrodynamic interactions. Radial distribution function also reflected the density variation, strength and mobility of the nanocomposites. It is expected that CNT functionalization could improve the dispersion within n-alkane matrix. This would further ameliorate the mass and thermal properties of the composite. Additionally, the determined density was in good agreement with experimental data. Thus, molecular dynamics can be utilized as a high throughput technique for theoretical investigation of nanocomposites PCMs.

36 MATERIALS SCIENCE↗

NASA NTRS2014

A Radiation Chemistry Code Based on the Greens Functions of the Diffusion Equation

Ionizing radiation produces several radiolytic species such as.OH, e-aq, and H. when interacting with biological matter. Following their creation, radiolytic species diffuse and chemically react with biological molecules such as DNA. Despite years of research, many questions on the DNA damage by ionizing radiation remains, notably on the indirect effect, i.e. the damage resulting from the reactions of the radiolytic species with DNA. To simulate DNA damage by ionizing radiation, we are developing a step-by-step radiation chemistry code that is based on the Green's functions of the diffusion equation (GFDE), which is able to follow the trajectories of all particles and their reactions with time. In the recent years, simulations based on the GFDE have been used extensively in biochemistry, notably to simulate biochemical networks in time and space and are often used as the "gold standard" to validate diffusion-reaction theories. The exact GFDE for partially diffusion-controlled reactions is difficult to use because of its complex form. Therefore, the radial Green's function, which is much simpler, is often used. Hence, much effort has been devoted to the sampling of the radial Green's functions, for which we have developed a sampling algorithm This algorithm only yields the inter-particle distance vector length after a time step; the sampling of the deviation angle of the inter-particle vector is not taken into consideration. In this work, we show that the radial distribution is predicted by the exact radial Green's function. We also use a technique developed by Clifford et al. to generate the inter-particle vector deviation angles, knowing the inter-particle vector length before and after a time step. The results are compared with those predicted by the exact GFDE and by the analytical angular functions for free diffusion. This first step in the creation of the radiation chemistry code should help the understanding of the contribution of the indirect effect in the formation of DNA damage and double-strand breaks.

Plante, Ianik↗

DOE OSTI2015

Effects of polarizability on the structural and thermodynamics properties of [C{sub n}mim][Gly] ionic liquids (n = 1–4) using EEM/MM molecular dynamic simulations

An extended electronegativity equalization method/molecular mechanics (EEM/MM) model for ionic liquids is used to investigate the structures and properties of 1-alkyl-3-methylimidazolium glycine ionic liquids [C{sub n}mim][Gly] (n = 1–4) with alkyl substituents of different lengths. The EEM/MM model describes the electrostatic interactions of atoms and their changes in different ambient environments. This property is the most outstanding characteristic of the model. EEM parameters (i.e., valence electronegativities and valence hardness parameters) are calibrated using linear regression and least-squares methods, which can accurately predict the gas-phase properties of [C{sub n}mim]{sup +}, [Gly]{sup −}, and [C{sub n}mim][Gly] ion pairs. We utilize the EEM/MM force field to systematically investigate the effects of polarizability on the accuracy of [C{sub n}mim][Gly] properties predicted through the molecular dynamic simulations. EEM/MM explicitly describes the atom-based polarizability of [C{sub n}mim][Gly]; thus, the densities, enthalpies of vaporization, self-diffusion coefficients, and conductivities of the [C{sub n}mim][Gly] are consistent with the experimental values. The calculated radial distribution functions provide a mechanistic understanding of the effects of polarizability on ionic aggregations in amino acid ionic liquids. The effects of alkyl chain length on the diffusion coefficient and conductivity are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

MPACT 4.4 Theory Manual

MPACT is a three-dimensional (3D) full-core neutron transport code capable of calculating subpin power distributions. Calculations are based on the Boltzmann transport equation for neutron fluxes for problems in which the detailed geometrical configuration of fuel components such as the pellet and cladding are explicitly retained. The cross-section data needed for the neutron transport calculation are obtained directly from a multigroup cross section library, which has traditionally been used by lattice physics codes to generate few-group homogenized cross sections for nodal core simulators. Hence, MPACT assumes neither a priori homogenization nor group condensation for the full core spatial solution. The 3D MPACT transport solution can be obtained using the method of characteristics (MOC), which employs discrete ray tracing within each fuel pin. However, for practical reactor applications, the direct application of MOC to 3D core configurations requires an excessive amount of memory and computing time due to the very large number of rays. For practical 3D full-core calculations, MPACT commonly uses an approximate “2D/1D” method that treats the radial (x and y) variables differently from the axial (z) variable. In particular, the radial dependence of the solution is calculated using transport theory, and the axial dependence is calculated using diffusion or P 3 theory. The 2D/1D method requires the core to be divided into a vertical stack of axial slices with a thickness of Δ z ≈ 5–10 cm. Each axial slice is divided radially into coarse spatial cells with boundaries that usually constitute the pin cell boundaries, for which Δ x = Δ y ≈ 1.5 cm. Then, each coarse radial cell (pin cell) is divided into 50–100 fine radial cells, which resolve the angular flux in the fuel, cladding, and moderator regions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2019

Study of argon assimilation into the post-disruption runaway electron plateau in DIII-D and comparison with a 1D diffusion model

The assimilation of argon injected into post-disruption runaway electron (RE) plateaus is studied and compared to the vertical loss rate for vertically unstable RE plateaus. A 1D diffusion model is developed to include neutral diffusion and ionization and is used to help in data interpretation. It is found that the radial mixing time scale of argon ions (~0.05 s) is comparable to the vertical loss timescale. Neutral argon becomes the dominant Ar species in the RE plateau for large Ar numbers (> 3 x 10 21 ); at the same time the neutral Ar diffusivity decreases due to plasma cooling, causing a saturation in the assimilation of injected Ar on the vertical loss time scale. Injection of Ar into vertically unstable RE plateaus in DIII-D does increase the vertical loss rate, as predicted by previous modeling of ITER. Furthermore, there is a decreasing trend in RE current at the wall strike as the Ar quantity is turned up or as the Ar is injected earlier, indicating a decrease in RE energy deposited to the wall.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2011

THE VLT-FLAMES TARANTULA SURVEY: THE FASTEST ROTATING O-TYPE STAR AND SHORTEST PERIOD LMC PULSAR-REMNANTS OF A SUPERNOVA DISRUPTED BINARY?

We present a spectroscopic analysis of an extremely rapidly rotating late O-type star, VFTS102, observed during a spectroscopic survey of 30 Doradus. VFTS102 has a projected rotational velocity larger than 500 km s{sup -1} and probably as large as 600 km s{sup -1}; as such it would appear to be the most rapidly rotating massive star currently identified. Its radial velocity differs by 40 km s{sup -1} from the mean for 30 Doradus, suggesting that it is a runaway. VFTS102 lies 12 pc from the X-ray pulsar PSR J0537-6910 in the tail of its X-ray diffuse emission. We suggest that these objects originated from a binary system with the rotational and radial velocities of VFTS102 resulting from mass transfer from the progenitor of PSR J0537-691 and the supernova explosion, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1981

Energetic particle spectra in finite shocks - The earth's bow shock

Particle acceleration and escape at the earth's bow shock wave are discussed in order to account for reported exponential fast particle spectra. A model is presented of particle acceleration in a finite two-dimensional shock perpendicular to the magnetic field, with particle parallel and perpendicular diffusion coefficients inversely proportional to each other. It is shown that the exponential particle energy per unit charge spectra observed by Ipavich et al. (1979) for the case of a radial solar wind magnetic field may be obtained if the fast particles escape the shock by means of resonant diffusion to unconnected field lines. The calculated e-folding value of the energy/charge ratio is found to be independent of the level of turbulence near the shock and in good agreement with observations. For the case of a nonradial solar wind magnetic field, the model is noted to predict that convection may be the dominant means of escape. It is also pointed out that the parallel and perpendicular diffusion coefficients may be measured indirectly at the bow shock.

Eichler, D.↗

DOE OSTI2012

Thermal plasma and fast ion transport in electrostatic turbulence in the large plasma device

The transport of thermal plasma and fast ions in electrostatic microturbulence is studied. Strong density and potential fluctuations ({delta}n/n{approx}{delta}{phi}/kT{sub e}{approx} 0.5, f {approx} 5-50 kHz) are observed in the large plasma device (LAPD) [W. Gekelman, H. Pfister, Z. Lucky et al., Rev. Sci. Instrum. 62, 2875 (1991)] in density gradient regions produced by obstacles with slab or cylindrical geometry. Wave characteristics and the associated plasma transport are modified by driving sheared E Multiplication-Sign B drift through biasing the obstacle and by modification of the axial magnetic fields (B{sub z}) and the plasma species. Cross-field plasma transport is suppressed with small bias and large B{sub z} and is enhanced with large bias and small B{sub z}. The transition in thermal plasma confinement is well explained by the cross-phase between density and potential fluctuations. Large gyroradius lithium fast ion beam ({rho}{sub fast}/{rho}{sub s} {approx} 10) orbits through the turbulent region. Scans with a collimated analyzer give detailed profiles of the fast ion spatial-temporal distribution. Fast-ion transport decreases rapidly with increasing fast-ion energy and gyroradius. Background waves with different scale lengths also alter the fast ion transport. Experimental results agree well with gyro-averaging theory. When the fast ion interacts with the wave for most of a wave period, a transition from super-diffusive to sub-diffusive transport is observed, as predicted by diffusion theory. Besides turbulent-wave-induced fast-ion transport, the static radial electric field (E{sub r}) from biasing the obstacle leads to drift of the fast-ion beam centroid. The drift and broadening of the beam due to static E{sub r} are evaluated both analytically and numerically. Simulation results indicate that the E{sub r} induced transport is predominately convective.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1988

Rapid formation of Jupiter by diffuse redistribution of water vapor in the solar nebula

In the present, water-vapor diffusive redistribution and condensation model of solid material abundance enhancement in the solar nebula's Jupiter-formation region, the assumed turbulent nebula temperatures decrease inversely with radial distance from the center, and time-scales are set by turbulent viscosities. The length scale for condensation of diffusively-transported water vapor is about 0.4 AU, and the surface density of ice in the Jupiter-formation zone undergoes enhancement by a factor of as much as 75; this surface density enhancement is enough to precipitate the rapid accretion of planetesimals into a solid core.

Stevenson, David J.↗

DOE OSTI2024

Simultaneous reproduction of experimental profiles, fluxes, transport coefficients, and turbulence characteristics via nonlinear gyrokinetic profile predictions in a DIII-D ITER similar shape plasma

Experimental conditions obtained on the DIII-D tokamak in the ITER Similar Shape (ISS) have been compared extensively with nonlinear gyrokinetic simulation using the CGYRO code [Candy et al., J. Comput. Phys. 324, 73–93 (2016)] with comparisons spanning ion and electron heat fluxes, electron and impurity particle transport, and turbulent fluctuation levels and characteristics. Bayesian optimization techniques [Rodriguez-Fernandez et al., Nucl. Fusion 62(7), 076036 (2022)], combined with nonlinear gyrokinetics, have been used to obtain simultaneously Qi, Qe, and Γe flux-matched profiles that are found to be in good agreement with experimental profile measurements. Synthetic diagnostics were used to compare measured beam emission spectroscopy and correlation electron cyclotron emission turbulent fluctuations with nonlinear simulation. Although some disagreements exist, nonlinear simulations are found to be in generally good agreement with measured fluctuation levels, spectral shapes, and measured radial trends in low-k δne/ne and δTe/Te. Low (Li and C) and mid-Z (Ca) impurity transport was also compared with these flux-matched simulations. Fully stripped, low-Z impurities are well reproduced by the gyrokinetic modeling while clear disagreement exists in comparisons with mid-Z impurities. Nonlinear gyrokinetic investigation into the Z dependence of impurity transport in the ISS conditions is also performed, demonstrating clear trends of impurity diffusion with impurity Z (both D∝Z and D∝1/Z) that vary with the radial location studied. These trends are shown to result from the local dominance of ion temperature gradient or ∇n driven trapped electron mode turbulence and may contribute to the disagreement between simulation and experiment in mid-Z impurity transport. The results of this work represent one of the most complete validation studies of the gyrokinetic model performed to date and provide an example of new capabilities for predicting performance in future fusion devices.

Physics↗

DOE OSTI2025

Cation selectivities in zwitterion grafted nanopores: effect of zwitterion architecture

Selective separation of monovalent cations is a critical challenge in applications such as water purification and lithium recovery from salt brines. Cross-linked zwitterionic amphiphilic copolymer (ZAC-X) membranes have gained attention for their exceptional anion permselectivity, attributed to self-assembled zwitterion-lined nanodomains that interact preferentially with anions according to their hydrated radii r hyd . However, these membranes show minimal selectivity among monovalent cations, despite significant differences in their hydration structures, motivating studies on the underlying mechanisms of cation transport and selectivity in this family of materials. In this study, we conducted molecular dynamics simulations of aqueous salt solutions within zwitterion-functionalized nanopores to elucidate the influence of dipole orientation of the zwitterionic (ZI) ligands on cation diffusivities, partitioning, and permeabilities. To this end, we examined two contrasting ZI ligand architectures: Motif A (surface–cation–anion, S–ZI + –ZI − ) and Motif B (surface–anion–cation, S–ZI − –ZI + ). Our results show that in Motif A, the sulfonate groups of the ZI ligands are localized near the pore center radially, leading to strong electrostatic interactions with small bare cations (Mg 2+ and Li + ). This configuration results in high cation partitioning but low cation diffusion, maintaining solution-diffusion tradeoff typical of functionalized membranes. In contrast, Motif B show that sulfonate groups shift radially toward the mid-region of the pore. This shift, especially for small bare cations, introduces steric constraints that weaken their interactions with the sulfonate groups, thereby enhancing hydration and lowering partitioning, while still maintaining their low self-diffusivity. These findings establish zwitterion dipole orientation as a powerful design lever for tuning cation selectivity in membrane systems and offer molecular-level insights for engineering next-generation ion separation materials.

Morishita, Kazuya [Univ. of Texas, Austin, TX (Uni↗

NASA NTRS1978

Molecular evolution of contracting clouds - Basic methods and initial results

The relationship between the dynamics of the interstellar gas and the thermal and chemical effects associated with interstellar molecules and dust is investigated. The evolution of a rather massive isolated initially diffuse cloud under self-gravity is studied, using the equations of hydrodynamics; only radial motions are considered, and the heat, chemical, and radiative-transfer equations are solved simultaneously with the hydrodynamic equations. The relevant chemistry is described along with the thermal model, the radiative-transfer process, and the numerical methods employed. Results for a contracting cloud are discussed in terms of the problem of initial conditions, the dynamical evolution of the cloud, its chemical and thermal evolution, time scales, and column densities. It is shown that the chemical evolution of a massive contracting diffuse cloud is sensitive to such physical properties as temperature and ion abundances, that warm and cool versions of a typical cloud evolve differently, and that the physical origin of this effect is the level of heating due to H2 formation on interstellar dust grains.

Gerola, H.↗

DOE OSTI2018

UEDGE modelling of detached divertor operation for long-leg divertor geometries in ARC

In this work, simulations of the ARC scrape-off layer and divertor configuration are carried out using UEDGE to perform the first power-handling assessment for the divertor design. A convective–diffusive anomalous transport model is implemented in the code to reproduce the radial plasma profiles anticipated for the device at the outer mid-plane. Levels of exhaust power from the core are varied, and a 0.5% fixed fraction neon impurity seeding is included in investigations to find steady-state detached solutions. Initial studies employing a super-X divertor configuration have shown that a stable detached divertor-operational window exists for reactor exhaust powers in the range of 72–92 MW, which is close to projected levels of exhaust power of 105 MW across the separatrix anticipated for ARC. Under these conditions, the divertor heat flux is fully dissipated by radiation and radial losses to the sidewalls of the divertor channel, leading to acceptable levels of power flux density on plasma-facing components. Simulations are being extended to study the performance of the X-point target geometry and to explore the sensitivity to the physics model and input parameters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗