Theory and simulation of discrete kinetic beta induced Alfven eigenmode in tokamak plasmas

International Nuclear Information System (INIS)

Wang, X; Zonca, F; Chen, L

2010-01-01

It is shown, both analytically and by numerical simulations, that, in the presence of thermal ion kinetic effects, the beta induced Alfven eigenmode (BAE)-shear Alfven wave continuous spectrum can be discretized into radially trapped eigenstates known as kinetic BAE (KBAE). While thermal ion compressibility gives rise to finite BAE accumulation point frequency, the discretization occurs via the finite Larmor radius and finite orbit width effects. Simulations and analytical theories agree both qualitatively and quantitatively. Simulations also demonstrate that KBAE can be readily excited by the finite radial gradients of energetic particles.

Kinetic Monte Carlo simulations compared with continuum models and experimental properties of pattern formation during ion beam sputtering

International Nuclear Information System (INIS)

Chason, E; Chan, W L

2009-01-01

Kinetic Monte Carlo simulations model the evolution of surfaces during low energy ion bombardment using atomic level mechanisms of defect formation, recombination and surface diffusion. Because the individual kinetic processes are completely determined, the resulting morphological evolution can be directly compared with continuum models based on the same mechanisms. We present results of simulations based on a curvature-dependent sputtering mechanism and diffusion of mobile surface defects. The results are compared with a continuum linear instability model based on the same physical processes. The model predictions are found to be in good agreement with the simulations for predicting the early-stage morphological evolution and the dependence on processing parameters such as the flux and temperature. This confirms that the continuum model provides a reasonable approximation of the surface evolution from multiple interacting surface defects using this model of sputtering. However, comparison with experiments indicates that there are many features of the surface evolution that do not agree with the continuum model or simulations, suggesting that additional mechanisms are required to explain the observed behavior.

Kinetic energy budget for electroconvective flows near ion selective membranes

Science.gov (United States)

Wang, Karen; Mani, Ali

2017-11-01

Electroconvection occurs when ions are driven from a bulk fluid through an ion-selective surface. When the driving voltage is beyond a threshold, this process undergoes a hydrodynamic instability called electroconvection, which can become chaotic due to nonlinear coupling between ion-transport, fluid flow, and electrostatic forces. Electroconvection significantly enhances ion transport and plays an important role in a wide range of electrochemical applications. We investigate this phenomenon by considering a canonical geometry consisting of a symmetric binary electrolyte between an ion-selective membrane and a reservoir using 2D direct numerical simulation (DNS). Our simulations reveal that for most practical regimes, DNS of electroconvection is expensive. Thus, a plan towards development of reduced-order models is necessary to facilitate the adoption of analysis of this phenomenon in industry. Here we use DNS to analyze the kinetic energy budget to shed light into the mechanisms sustaining flow and mixing in electroconvective flows. Our analysis reveals the relative dominance of kinetic energy sources, dissipation, and transport mechanisms sustaining electroconvection at different distances from the interface and over a wide range of input parameters. Karen Wang was supported by the National Defense Science & Engineering Graduate Fellowship (NDSEG). Ali Mani was supported by the National Science Foundation Award.

Operational High Resolution Chemical Kinetics Simulation, Phase I

Data.gov (United States)

National Aeronautics and Space Administration — Numerical simulations of chemical kinetics are critical to addressing urgent issues in both the developed and developing world. Ongoing demand for higher resolution...

Investigation of ion kinetic effects in direct-drive exploding-pusher implosions at the NIF

Energy Technology Data Exchange (ETDEWEB)

Rosenberg, M. J., E-mail: mrosenbe@mit.edu; Zylstra, A. B.; Séguin, F. H.; Rinderknecht, H. G.; Frenje, J. A.; Gatu Johnson, M.; Sio, H.; Waugh, C. J.; Sinenian, N.; Li, C. K.; Petrasso, R. D. [Plasma Science and Fusion Center, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); McKenty, P. W.; Hohenberger, M.; Radha, P. B.; Delettrez, J. A.; Glebov, V. Yu.; Betti, R.; Goncharov, V. N.; Knauer, J. P.; Sangster, T. C. [Laboratory for Laser Energetics, University of Rochester, Rochester, New York 14623 (United States); and others

2014-12-15

Measurements of yield, ion temperature, areal density (ρR), shell convergence, and bang time have been obtained in shock-driven, D{sub 2} and D{sup 3}He gas-filled “exploding-pusher” inertial confinement fusion (ICF) implosions at the National Ignition Facility to assess the impact of ion kinetic effects. These measurements probed the shock convergence phase of ICF implosions, a critical stage in hot-spot ignition experiments. The data complement previous studies of kinetic effects in shock-driven implosions. Ion temperature and fuel ρR inferred from fusion-product spectroscopy are used to estimate the ion-ion mean free path in the gas. A trend of decreasing yields relative to the predictions of 2D DRACO hydrodynamics simulations with increasing Knudsen number (the ratio of ion-ion mean free path to minimum shell radius) suggests that ion kinetic effects are increasingly impacting the hot fuel region, in general agreement with previous results. The long mean free path conditions giving rise to ion kinetic effects in the gas are often prevalent during the shock phase of both exploding pushers and ablatively driven implosions, including ignition-relevant implosions.

Computer simulation of ion recombination in irradiated nonpolar liquids

International Nuclear Information System (INIS)

Bartczak, W.M.; Hummel, A.

1986-01-01

A review on the results of computer simulation of the diffusion controlled recombination of ions is presented. The ions generated in clusters of two and three pairs of oppositely charged ions were considered. The recombination kinetics and the ion escape probability at infinite time with and without external electric field were computed. These results are compared with the calculations based on the single-pair theory. (athor)

Kinetic-magnetohydrodynamic simulation study of fast ions and toroidal Alfven eigenmodes

International Nuclear Information System (INIS)

Todo, Y.; Sato, T.

2001-01-01

Particle-magnetohydrodynamic and Fokker-Planck-magnetohydrodynamic simulations of fast ions and toroidicity-induced Alfven eigenmodes (TAE modes) have been carried out. Alpha particle losses induced by TAE mode are investigated with particle-magnetohydrodynamic simulations. Trapped particles near the passing-trapped boundary in the phase space are also lost appreciably in addition to the counter-passing particles. In Fokker-Planck-magnetohydrodynamic simulation source and slowing-down of fast ions are considered. A coherent pulsating behavior of multiple TAE modes, which occurs in neutral beam injection experiments, is observed when the slowing-down time is much longer than the damping time of the TAE modes and the fast-ion pressure is sufficiently high. For a slowing-down time comparable to the damping time, the TAE modes reach steady saturation levels. (author)

Kinetic-magnetohydrodynamic simulation study of fast ions and toroidal Alfven eigenmodes

International Nuclear Information System (INIS)

Todo, Y.; Sato, T.

1999-01-01

Particle-magnetohydrodynamic and Fokker-Planck-magnetohydrodynamic simulations of fast ions and toroidicity-induced Alfven eigenmodes (TAE modes) have been carried out. Alpha particle losses induced by TAE mode are investigated with particle-magnetohydrodynamic simulations. Trapped particles near the passing-trapped boundary in the phase space are also lost appreciably in addition to the counter-passing particles. In Fokker-Planck-magnetohydrodynamic simulation source and slowing-down of fast ions are considered. A coherent pulsating behavior of multiple TAE modes, which occurs in neutral beam injection experiments, is observed when the slowing-down time is much longer than the damping time of the TAE modes and the fast-ion pressure is sufficiently high. For a slowing-down time comparable to the damping time, the TAE modes reach steady saturation levels. (author)

Kinetic treatment of nonlinear ion-acoustic waves in multi-ion plasma

Science.gov (United States)

Ahmad, Zulfiqar; Ahmad, Mushtaq; Qamar, A.

2017-09-01

By applying the kinetic theory of the Valsove-Poisson model and the reductive perturbation technique, a Korteweg-de Vries (KdV) equation is derived for small but finite amplitude ion acoustic waves in multi-ion plasma composed of positive and negative ions along with the fraction of electrons. A correspondent equation is also derived from the basic set of fluid equations of adiabatic ions and isothermal electrons. Both kinetic and fluid KdV equations are stationary solved with different nature of coefficients. Their differences are discussed both analytically and numerically. The criteria of the fluid approach as a limiting case of kinetic theory are also discussed. The presence of negative ion makes some modification in the solitary structure that has also been discussed with its implication at the laboratory level.

Kinetic structures of quasi-perpendicular shocks in global particle-in-cell simulations

International Nuclear Information System (INIS)

Peng, Ivy Bo; Markidis, Stefano; Laure, Erwin; Johlander, Andreas; Vaivads, Andris; Khotyaintsev, Yuri; Henri, Pierre; Lapenta, Giovanni

2015-01-01

We carried out global Particle-in-Cell simulations of the interaction between the solar wind and a magnetosphere to study the kinetic collisionless physics in super-critical quasi-perpendicular shocks. After an initial simulation transient, a collisionless bow shock forms as a result of the interaction of the solar wind and a planet magnetic dipole. The shock ramp has a thickness of approximately one ion skin depth and is followed by a trailing wave train in the shock downstream. At the downstream edge of the bow shock, whistler waves propagate along the magnetic field lines and the presence of electron cyclotron waves has been identified. A small part of the solar wind ion population is specularly reflected by the shock while a larger part is deflected and heated by the shock. Solar wind ions and electrons are heated in the perpendicular directions. Ions are accelerated in the perpendicular direction in the trailing wave train region. This work is an initial effort to study the electron and ion kinetic effects developed near the bow shock in a realistic magnetic field configuration

An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

Directory of Open Access Journals (Sweden)

Kehua Zhong

2017-07-01

Full Text Available The Li+ diffusion coefficients in Li+-adsorbed graphene systems were determined by combining first-principle calculations based on density functional theory with Kinetic Monte Carlo simulations. The calculated results indicate that the interactions between Li ions have a very important influence on lithium diffusion. Based on energy barriers directly obtained from first-principle calculations for single-Li+ and two-Li+ adsorbed systems, a new equation predicting energy barriers with more than two Li ions was deduced. Furthermore, it is found that the temperature dependence of Li+ diffusion coefficients fits well to the Arrhenius equation, rather than meeting the equation from electrochemical impedance spectroscopy applied to estimate experimental diffusion coefficients. Moreover, the calculated results also reveal that Li+ concentration dependence of diffusion coefficients roughly fits to the equation from electrochemical impedance spectroscopy in a low concentration region; however, it seriously deviates from the equation in a high concentration region. So, the equation from electrochemical impedance spectroscopy technique could not be simply used to estimate the Li+ diffusion coefficient for all Li+-adsorbed graphene systems with various Li+ concentrations. Our work suggests that interactions between Li ions, and among Li ion and host atoms will influence the Li+ diffusion, which determines that the Li+ intercalation dependence of Li+ diffusion coefficient should be changed and complex.

HIDENEK: an implicit particle simulation of kinetic-MHD phenomena in three-dimensional plasmas

International Nuclear Information System (INIS)

Tanaka, Motohiko.

1993-05-01

An advanced 'kinetic-MHD' simulation method and its applications to plasma physics are given in this lecture. This method is quite suitable for studying strong nonlinear, kinetic processes associated with large space-scale, low-frequency electromagnetic phenomena of plasmas. A full set of the Maxwell equations, and the Newton-Lorentz equations of motion for particle ions and guiding-center electrons are adopted. In order to retain only the low-frequency waves and instabilities, implicit particle-field equations are derived. The present implicit-particle method is proved to reproduce the MHD eigenmodes such as Alfven, magnetosonic and kinetic Alfven waves in a thermally near-equilibrium plasma. In the second part of the lecture, several physics applications are shown. These include not only the growth of the instabilities of beam ions against the background plasmas and helical kink of the current, but they also demonstrate nonlinear results such as pitch-angle scattering of the ions. Recent progress in the simulation of the Kelvin-Helmholtz instability is also presented with a special emphasis on the mixing of plasma particles. (author)

ASPEN: A fully kinetic, reduced-description particle-in-cell model for simulating parametric instabilities

International Nuclear Information System (INIS)

Vu, H.X.; Bezzerides, B.; DuBois, D.F.

1999-01-01

A fully kinetic, reduced-description particle-in-cell (RPIC) model is presented in which deviations from quasineutrality, electron and ion kinetic effects, and nonlinear interactions between low-frequency and high-frequency parametric instabilities are modeled correctly. The model is based on a reduced description where the electromagnetic field is represented by three separate temporal envelopes in order to model parametric instabilities with low-frequency and high-frequency daughter waves. Because temporal envelope approximations are invoked, the simulation can be performed on the electron time scale instead of the time scale of the light waves. The electrons and ions are represented by discrete finite-size particles, permitting electron and ion kinetic effects to be modeled properly. The Poisson equation is utilized to ensure that space-charge effects are included. The RPIC model is fully three dimensional and has been implemented in two dimensions on the Accelerated Strategic Computing Initiative (ASCI) parallel computer at Los Alamos National Laboratory, and the resulting simulation code has been named ASPEN. The authors believe this code is the first particle-in-cell code capable of simulating the interaction between low-frequency and high-frequency parametric instabilities in multiple dimensions. Test simulations of stimulated Raman scattering, stimulated Brillouin scattering, and Langmuir decay instability are presented

Kinetic Simulation and Energetic Neutral Atom Imaging of the Magnetosphere

Science.gov (United States)

Fok, Mei-Ching H.

2011-01-01

Advanced simulation tools and measurement techniques have been developed to study the dynamic magnetosphere and its response to drivers in the solar wind. The Comprehensive Ring Current Model (CRCM) is a kinetic code that solves the 3D distribution in space, energy and pitch-angle information of energetic ions and electrons. Energetic Neutral Atom (ENA) imagers have been carried in past and current satellite missions. Global morphology of energetic ions were revealed by the observed ENA images. We have combined simulation and ENA analysis techniques to study the development of ring current ions during magnetic storms and substorms. We identify the timing and location of particle injection and loss. We examine the evolution of ion energy and pitch-angle distribution during different phases of a storm. In this talk we will discuss the findings from our ring current studies and how our simulation and ENA analysis tools can be applied to the upcoming TRIO-CINAMA mission.

The ion population of the magnetotail during the 17 April 2002 magnetic storm: Large-scale kinetic simulations and IMAGE/HENA observations

Science.gov (United States)

Peroomian, Vahé; El-Alaoui, Mostafa; Brandt, Pontus C.:son

2011-05-01

The contribution of solar wind and ionospheric ions to the ion population of the magnetotail during the 17 April 2002 geomagnetic storm was investigated by using large-scale kinetic (LSK) particle tracing calculations. We began our investigation by carrying out a global magnetohydrodynamic simulation of the storm event by using upstream solar wind and interplanetary magnetic field data from the ACE spacecraft. We launched solar wind H+ ions and ionospheric O+ ions beginning at 0900 UT, ˜2 h prior to the sudden storm commencement (SSC), until 2000 UT. We found that during this Dst ˜ -98 nT storm, solar wind ions carried the bulk of the density and energy density in the nightside ring current and plasma sheet, with the notable exception of the 90 min immediately after the SSC when O+ densities in the ring current exceeded those of H+ ions. The LSK simulation did a very good job of reproducing ion densities observed by the Los Alamos National Laboratory spacecraft at geosynchronous orbit and reproduced the changes in the inner magnetosphere and the injection of ions observed by the IMAGE spacecraft during a substorm that occurred at 1900 UT. These comparisons with observations serve to validate our results throughout the magnetotail and allow us to obtain time-dependent maps of H+ and O+ density and energy density where IMAGE cannot make measurements. In essence, this work extends the viewing window of the IMAGE spacecraft far downtail.

δf simulation of ion neoclassical transport

International Nuclear Information System (INIS)

Wang, W.; Nakajima, N.; Okamoto, M.; Murakami, S.

1999-07-01

Ion neoclassical transport with finite orbit width dynamics is calculated over whole poloidal cross section by using accurate δf method which employs an improved like-particle collision operator and an accurate weighting scheme to solve drift kinetic equation. Ion thermal transport near magnetic axis shows a great reduction from its conventional neoclassical level due to non-standard orbit topology, like that of previous δf simulation. On other hand, the direct particle loss from confinement region may strongly increase ion energy transport near the edge. It is found that ion parallel flow near the axis is also largely reduced due to non-standard orbit topology. In the presence of steep density gradient, ion thermal conductivity is significantly reduced, and an ion particle flux is driven by self-collision alone. (author)

Kinetic energy dissipation in heavy-ion collisions

International Nuclear Information System (INIS)

Fedotov, S.I.; Jolos, R.V.; Kartavenko, V.G.

1979-01-01

Kinetic energy dissipation mechanism is considered in deep inelastic heavy-ion collisions. It is shown that the significant part of the kinetic energy loss can be explained by the excitation of the nuclear matter multipole vibrations. The main contribution of the energy dissipation is given by the time dependent heavy-ion interaction potential renormalized due to the nuclear excitations, rather than by the velocity proportional frictional forces

Numerical simulation of ion temperature gradient driven modes in the presence of ion-ion collisions

International Nuclear Information System (INIS)

Xu, X.Q.

1990-08-01

Ion temperature gradient driven modes in the presence of ion-ion collisions in a toroidal geometry with trapped ions have been studied by using a 1 2/2 d linearized gyro-kinetic particle simulation code in the electrostatic limit. The purpose of the investigation is to try to understand the physics of flat density discharges, in order to test the marginal stability hypothesis. Results giving threshold conditions of L Ti /R 0 , an upper bound on k χ , and linear growth rates and mode frequencies over all wavelengths for the collisionless ion temperature gradient driven modes are obtained. The behavior of ion temperature gradient driven instabilities in the transition from slab to toroidal geometry, with trapped ions, is shown. A Monte Carlo scheme for the inclusion of ion-ion collisions, in which ions can undergo Coulomb collisional dynamical friction, velocity space diffusion and random walk of guiding centers, has been constructed. The effects of ion-ion collisions on the long wave length limit of the ion modes is discussed. 44 refs., 12 figs

Effects of dimensionality and laser polarization on kinetic simulations of laser-ion acceleration in the transparency regime

Science.gov (United States)

Stark, David; Yin, Lin; Albright, Brian; Guo, Fan

2017-10-01

The often cost-prohibitive nature of three-dimensional (3D) kinetic simulations of laser-plasma interactions has resulted in heavy use of two-dimensional (2D) simulations to extract physics. However, depending on whether the polarization is modeled as 2D-S or 2D-P (laser polarization in and out of the simulation plane, respectively), different results arise. In laser-ion acceleration in the transparency regime, VPIC particle-in-cell simulations show that 2D-S and 2D-P capture different physics that appears in 3D simulations. The electron momentum distribution is virtually two-dimensional in 2D-P, unlike the more isotropic distributions in 2D-S and 3D, leading to greater heating in the simulation plane. As a result, target expansion time scales and density thresholds for the onset of relativistic transparency differ dramatically between 2D-S and 2D-P. The artificial electron heating in 2D-P exaggerates the effectiveness of target-normal sheath acceleration (TNSA) into its dominant acceleration mechanism, whereas 2D-S and 3D both have populations accelerated preferentially during transparency to higher energies than those of TNSA. Funded by the LANL Directed Research and Development Program.

Kinetic modelling for zinc (II) ions biosorption onto Luffa cylindrica

International Nuclear Information System (INIS)

Oboh, I.; Aluyor, E.; Audu, T.

2015-01-01

The biosorption of Zinc (II) ions onto a biomaterial - Luffa cylindrica has been studied. This biomaterial was characterized by elemental analysis, surface area, pore size distribution, scanning electron microscopy, and the biomaterial before and after sorption, was characterized by Fourier Transform Infra Red (FTIR) spectrometer. The kinetic nonlinear models fitted were Pseudo-first order, Pseudo-second order and Intra-particle diffusion. A comparison of non-linear regression method in selecting the kinetic model was made. Four error functions, namely coefficient of determination (R 2 ), hybrid fractional error function (HYBRID), average relative error (ARE), and sum of the errors squared (ERRSQ), were used to predict the parameters of the kinetic models. The strength of this study is that a biomaterial with wide distribution particularly in the tropical world and which occurs as waste material could be put into effective utilization as a biosorbent to address a crucial environmental problem

Rate theory of solvent exchange and kinetics of Li(+) - BF4 (-)/PF6 (-) ion pairs in acetonitrile.

Science.gov (United States)

Dang, Liem X; Chang, Tsun-Mei

2016-09-07

In this paper, we describe our efforts to apply rate theories in studies of solvent exchange around Li(+) and the kinetics of ion pairings in lithium-ion batteries (LIBs). We report one of the first computer simulations of the exchange dynamics around solvated Li(+) in acetonitrile (ACN), which is a common solvent used in LIBs. We also provide details of the ion-pairing kinetics of Li(+)-[BF4] and Li(+)-[PF6] in ACN. Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ACN exchange process between the first and second solvation shells around Li(+). We calculate exchange rates using transition state theory and weighted them with the transmission coefficients determined by the reactive flux, Impey, Madden, and McDonald approaches, and Grote-Hynes theory. We found the relaxation times changed from 180 ps to 4600 ps and from 30 ps to 280 ps for Li(+)-[BF4] and Li(+)-[PF6] ion pairs, respectively. These results confirm that the solvent response to the kinetics of ion pairing is significant. Our results also show that, in addition to affecting the free energy of solvation into ACN, the anion type also should significantly influence the kinetics of ion pairing. These results will increase our understanding of the thermodynamic and kinetic properties of LIB systems.

Ion Kinetics in the Solar Wind: Coupling Global Expansion to Local Microphysics

Czech Academy of Sciences Publication Activity Database

Matteini, L.; Hellinger, Petr; Landi, S.; Trávníček, Pavel M.; Velli, M.

2012-01-01

Roč. 172, 1-4 (2012), s. 373-396 ISSN 0038-6308 Grant - others:ESA(XE) PECS 98068; AVO(CZ) IAA300420702 Program:IA Institutional research plan: CEZ:AV0Z10030501; CEZ:AV0Z30420517 Keywords : solar wind * ion kinetics * numerical simulations Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 5.519, year: 2012

Integrated heat transport simulation of high ion temperature plasma of LHD

International Nuclear Information System (INIS)

Murakami, S.; Yamaguchi, H.; Sakai, A.

2014-10-01

A first dynamical simulation of high ion temperature plasma with carbon pellet injection of LHD is performed by the integrated simulation GNET-TD + TASK3D. NBI heating deposition of time evolving plasma is evaluated by the 5D drift kinetic equation solver, GNET-TD and the heat transport of multi-ion species plasma (e, H, He, C) is studied by the integrated transport simulation code, TASK3D. Achievement of high ion temperature plasma is attributed to the 1) increase of heating power per ion due to the temporal increase of effective charge, 2) reduction of effective neoclassical transport with impurities, 3) reduction of turbulence transport. The reduction of turbulence transport is most significant contribution to achieve the high ion temperature and the reduction of the turbulent transport from the L-mode plasma (normal hydrogen plasma) is evaluated to be a factor about five by using integrated heat transport simulation code. Applying the Z effective dependent turbulent reduction model we obtain a similar time behavior of ion temperature after the C pellet injection with the experimental results. (author)

Kinetic energy and charge distributions of multiply charged ions produced by heavy ions and by synchrotron radiation

International Nuclear Information System (INIS)

Levin, J.C.; Biedermann, C.; Cederquist, H.; Liljeby, L.; Short, R.T.; Sellin, I.A.

1989-01-01

This paper contrasts two methods of production of multiply charged ions which may have application in future hot-atom chemistry experiments. Interest in extending the study of ion-atom collisions from MeV to keV to eV energies has grown rapidly in the last decade as previously inaccessible astrophysical, fusion, and spectroscopic problems have been addressed. One of these methods involves highly charged secondary beams formed from ions created in dilute gas samples irradiated by fast (MeV), high-charge-state, heavy ions. The measurements show, however, that such ions often have mean recoil energies two orders of magnitude higher than kinetic energies of ions in similar charge states resulting from vacancy cascades of atomic inner shells photoionized by synchrotron x rays. These results may be applicable to development of a cold source of highly charged ions featuring low energy spread and good angular definition. Results from other laboratories (Grandin et al at Ganil, Ullrich et al in Frankfurt, and Watson et al at Texas A ampersand M) will also be discussed

Computer simulation of scattered ion and sputtered species effects in ion beam sputter-deposition of high temperature superconducting thin films

International Nuclear Information System (INIS)

Krauss, A.R.; Auciello, O.

1992-01-01

Ion beam sputter-deposition is a technique currently used by many groups to produce single and multicomponent thin films. This technique provides several advantages over other deposition methods, which include the capability for yielding higher film density, accurate stoichiometry control, and smooth surfaces. However, the relatively high kinetic energies associated with ion beam sputtering also lead to difficulties if the process is not properly controlled. Computer simulations have been performed to determine net deposition rates, as well as the secondary erosion, lattice damage, and gas implantation in the films, associated with primary ions scattered from elemental Y, Ba and Cu targets used to produce high temperature superconducting Y-Ba-Cu-O films. The simulations were performed using the TRIM code for different ion masses and kinetic energies, and different deposition geometries. Results are presented for primary beams of Ar + , Kr + and Xe + incident on Ba and Cu targets at 0 degrees and 45 degrees with respect to the surface normal, with the substrate positioned at 0 degrees and 45 degrees. The calculations indicate that the target composition, mass and kinetic energy of the primary beam, angle of incidence on the target, and position and orientation of the substrate affect the film damage and trapped primary beam gas by up to 5 orders of magnitude

Accelerating action of stresses on crystallization kinetics in silicon ion-implanted layers during pulsed heating

International Nuclear Information System (INIS)

Aleksandrov, L.N.

1985-01-01

Numerical simulation of the effect of stressed in ion-implanted layers on kinetics of amorphous phase transformations is performed. The suggested model of accounting stresses including concentration ones is based on the locality of action of interstitial addition atoms and on general structural inhomogeneity of amorphous semiconductor leading to the formation of areas of the facilitated phase transition. Accounting of effect of energy variation of silicon atoms interaction on probability of displacement events and atoms building in lattice points or atomic bonds disintegration allows one to trace the accelerating action of introduced by ion implantation stresses on the kinetics of layer crystallization during pulsed heating

Anomalous electron transport in Hall-effect thrusters: Comparison between quasi-linear kinetic theory and particle-in-cell simulations

Science.gov (United States)

Lafleur, T.; Martorelli, R.; Chabert, P.; Bourdon, A.

2018-06-01

Kinetic drift instabilities have been implicated as a possible mechanism leading to anomalous electron cross-field transport in E × B discharges, such as Hall-effect thrusters. Such instabilities, which are driven by the large disparity in electron and ion drift velocities, present a significant challenge to modelling efforts without resorting to time-consuming particle-in-cell (PIC) simulations. Here, we test aspects of quasi-linear kinetic theory with 2D PIC simulations with the aim of developing a self-consistent treatment of these instabilities. The specific quantities of interest are the instability growth rate (which determines the spatial and temporal evolution of the instability amplitude), and the instability-enhanced electron-ion friction force (which leads to "anomalous" electron transport). By using the self-consistently obtained electron distribution functions from the PIC simulations (which are in general non-Maxwellian), we find that the predictions of the quasi-linear kinetic theory are in good agreement with the simulation results. By contrast, the use of Maxwellian distributions leads to a growth rate and electron-ion friction force that is around 2-4 times higher, and consequently significantly overestimates the electron transport. A possible method for self-consistently modelling the distribution functions without requiring PIC simulations is discussed.

Gyrokinetic Simulations of Solar Wind Turbulence from Ion to Electron Scales

International Nuclear Information System (INIS)

Howes, G. G.; TenBarge, J. M.; Dorland, W.; Numata, R.; Quataert, E.; Schekochihin, A. A.; Tatsuno, T.

2011-01-01

A three-dimensional, nonlinear gyrokinetic simulation of plasma turbulence resolving scales from the ion to electron gyroradius with a realistic mass ratio is presented, where all damping is provided by resolved physical mechanisms. The resulting energy spectra are quantitatively consistent with a magnetic power spectrum scaling of k -2.8 as observed in in situ spacecraft measurements of the 'dissipation range' of solar wind turbulence. Despite the strongly nonlinear nature of the turbulence, the linear kinetic Alfven wave mode quantitatively describes the polarization of the turbulent fluctuations. The collisional ion heating is measured at subion-Larmor radius scales, which provides evidence of the ion entropy cascade in an electromagnetic turbulence simulation.

Making waves: Kinetic processes controlling surface evolution during low energy ion sputtering

International Nuclear Information System (INIS)

Chan, W.L.; Chason, Eric

2007-01-01

When collimated beams of low energy ions are used to bombard materials, the surface often develops a periodic pattern or ''ripple'' structure. Different types of patterns are observed to develop under different conditions, with characteristic features that depend on the substrate material, the ion beam parameters, and the processing conditions. Because the patterns develop spontaneously, without applying any external mask or template, their formation is the expression of a dynamic balance among fundamental surface kinetic processes, e.g., erosion of material from the surface, ion-induced defect creation, and defect-mediated evolution of the surface morphology. In recent years, a comprehensive picture of the different kinetic mechanisms that control the different types of patterns that form has begun to emerge. In this article, we provide a review of different mechanisms that have been proposed and how they fit together in terms of the kinetic regimes in which they dominate. These are grouped into regions of behavior dominated by the directionality of the ion beam, the crystallinity of the surface, the barriers to surface roughening, and nonlinear effects. In sections devoted to each type of behavior, we relate experimental observations of patterning in these regimes to predictions of continuum models and to computer simulations. A comparison between theory and experiment is used to highlight strengths and weaknesses in our understanding. We also discuss the patterning behavior that falls outside the scope of the current understanding and opportunities for advancement

Electron and ion kinetics in a micro hollow cathode discharge

Energy Technology Data Exchange (ETDEWEB)

Kim, G J; Iza, F; Lee, J K [Electronics and Electrical Engineering Department, Pohang University of Science and Technology, Pohang, 790-784 (Korea, Republic of)

2006-10-21

Electron and ion kinetics in a micro hollow cathode discharge are investigated by means of two-dimensional axisymmetric particle-in-cell Monte Carlo collision simulations. Argon discharges at 10 and 300 Torr are studied for various driving currents. Electron and ion energy probability functions (IEPF) are shown at various times and locations to study the spatio-temporal behaviour of the discharge. The electron energy probability function (EEPF) evolves from the Druyvesteyn type in the early stages of the discharge into a two (or three) temperature distribution when steady state is reached. In steady state, secondary electrons accelerated across the cathode fall populate the high energy tail of the EEPF while the low energy region is populated by trapped electrons. The IEPF evolves from a Maxwellian in the negative glow (bulk) to a two temperature distribution on the cathode surface. The overpopulation of low energy ions near the cathode surface is attributed to a larger collision cross section for low energy ions and ionization within the cathode fall.

Electron and ion kinetics in a micro hollow cathode discharge

International Nuclear Information System (INIS)

Kim, G J; Iza, F; Lee, J K

2006-01-01

Electron and ion kinetics in a micro hollow cathode discharge are investigated by means of two-dimensional axisymmetric particle-in-cell Monte Carlo collision simulations. Argon discharges at 10 and 300 Torr are studied for various driving currents. Electron and ion energy probability functions (IEPF) are shown at various times and locations to study the spatio-temporal behaviour of the discharge. The electron energy probability function (EEPF) evolves from the Druyvesteyn type in the early stages of the discharge into a two (or three) temperature distribution when steady state is reached. In steady state, secondary electrons accelerated across the cathode fall populate the high energy tail of the EEPF while the low energy region is populated by trapped electrons. The IEPF evolves from a Maxwellian in the negative glow (bulk) to a two temperature distribution on the cathode surface. The overpopulation of low energy ions near the cathode surface is attributed to a larger collision cross section for low energy ions and ionization within the cathode fall

Calmodulin-lanthanide ion exchange kinetics

International Nuclear Information System (INIS)

Buccigross, J.; O'Donnell, C.; Nelson, D.

1985-01-01

A flow dialysis apparatus suitable for the study of high affinity metal binding proteins has been utilized to study calmodulin-metal exchange kinetics. Calmodulin labeled with Eu-155 and Gd-153 was dialyzed against buffer containing various competing metal ions. The rate of metal exchange was monitored by a gamma-ray scintillation detector. The kinetics of exchange are first order, and the rates fall into two categories: Ca (II) and CD (II) in one, and the lanthanides Eu (III), Gd (III), and La (III) in the other

Kinetic Framework for the Magnetosphere-Ionosphere-Plasmasphere-Polar Wind System: Modeling Ion Outflow

Science.gov (United States)

Schunk, R. W.; Barakat, A. R.; Eccles, V.; Karimabadi, H.; Omelchenko, Y.; Khazanov, G. V.; Glocer, A.; Kistler, L. M.

2014-12-01

A Kinetic Framework for the Magnetosphere-Ionosphere-Plasmasphere-Polar Wind System is being developed in order to provide a rigorous approach to modeling the interaction of hot and cold particle interactions. The framework will include ion and electron kinetic species in the ionosphere, plasmasphere and polar wind, and kinetic ion, super-thermal electron and fluid electron species in the magnetosphere. The framework is ideally suited to modeling ion outflow from the ionosphere and plasmasphere, where a wide range for fluid and kinetic processes are important. These include escaping ion interactions with (1) photoelectrons, (2) cusp/auroral waves, double layers, and field-aligned currents, (3) double layers in the polar cap due to the interaction of cold ionospheric and hot magnetospheric electrons, (4) counter-streaming ions, and (5) electromagnetic wave turbulence. The kinetic ion interactions are particularly strong during geomagnetic storms and substorms. The presentation will provide a brief description of the models involved and discuss the effect that kinetic processes have on the ion outflow.

Simulating electron clouds in heavy-ion accelerators

International Nuclear Information System (INIS)

Cohen, R.H.; Friedman, A.; Covo, M. Kireeff; Lund, S.M.; Molvik, A.W.; Bieniosek, F.M.; Seidl, P.A.; Vay, J.-L.; Stoltz, P.; Veitzer, S.

2005-01-01

Contaminating clouds of electrons are a concern for most accelerators of positively charged particles, but there are some unique aspects of heavy-ion accelerators for fusion and high-energy density physics which make modeling such clouds especially challenging. In particular, self-consistent electron and ion simulation is required, including a particle advance scheme which can follow electrons in regions where electrons are strongly magnetized, weakly magnetized, and unmagnetized. The approach to such self-consistency is described, and in particular a scheme for interpolating between full-orbit (Boris) and drift-kinetic particle pushes that enables electron time steps long compared to the typical gyroperiod in the magnets. Tests and applications are presented: simulation of electron clouds produced by three different kinds of sources indicates the sensitivity of the cloud shape to the nature of the source; first-of-a-kind self-consistent simulation of electron-cloud experiments on the high-current experiment [L. R. Prost, P. A. Seidl, F. M. Bieniosek, C. M. Celata, A. Faltens, D. Baca, E. Henestroza, J. W. Kwan, M. Leitner, W. L. Waldron, R. Cohen, A. Friedman, D. Grote, S. M. Lund, A. W. Molvik, and E. Morse, 'High current transport experiment for heavy ion inertial fusion', Physical Review Special Topics, Accelerators and Beams 8, 020101 (2005)], at Lawrence Berkeley National Laboratory, in which the machine can be flooded with electrons released by impact of the ion beam on an end plate, demonstrate the ability to reproduce key features of the ion-beam phase space; and simulation of a two-stream instability of thin beams in a magnetic field demonstrates the ability of the large-time-step mover to accurately calculate the instability

A method for ion distribution function evaluation using escaping neutral atom kinetic energy samples

International Nuclear Information System (INIS)

Goncharov, P.R.; Ozaki, T.; Veshchev, E.A.; Sudo, S.

2008-01-01

A reliable method to evaluate the probability density function for escaping atom kinetic energies is required for the analysis of neutral particle diagnostic data used to study the fast ion distribution function in fusion plasmas. Digital processing of solid state detector signals is proposed in this paper as an improvement of the simple histogram approach. Probability density function for kinetic energies of neutral particles escaping from the plasma has been derived in a general form taking into account the plasma ion energy distribution, electron capture and loss rates, superposition along the diagnostic sight line and the magnetic surface geometry. A pseudorandom number generator has been realized that enables a sample of escaping neutral particle energies to be simulated for given plasma parameters and experimental conditions. Empirical probability density estimation code has been developed and tested to reconstruct the probability density function from simulated samples assuming. Maxwellian and classical slowing down plasma ion energy distribution shapes for different temperatures and different slowing down times. The application of the developed probability density estimation code to the analysis of experimental data obtained by the novel Angular-Resolved Multi-Sightline Neutral Particle Analyzer has been studied to obtain the suprathermal particle distributions. The optimum bandwidth parameter selection algorithm has also been realized. (author)

Mass-selective isolation of ions stored in a quadrupole ion trap. A simulation study

Science.gov (United States)

March, Raymond E.; Londry, Frank A.; Alfred, Roland L.; Franklin, Anthony M.; Todd, John F. J.

1992-01-01

Trajectories of single ions stored in the quadrupole ion trap have been calculated using a simulation program described as the specific program for quadrupolar resonance (SPQR). Previously, the program has been used for the investigation of quadrupolar resonance excitation of ions with a static working point (or co-ordinates) in the stability diagram. The program has been modified to accommodate continuous d.c. and/or r.f. voltage ramps so as to permit calculation of ion trajectories while the working point is being changed. The modified program has been applied to the calculation of ion trajectories during ion isolation, or mass-selective storage, in the ion trap. The quadrupolar resonance excitation aspect of SPQR was not used in this study. Trajectories are displayed as temporal variations of ion kinetic energy, and axial and radial excursions from the centre of the ion trap. The working points of three ion species (m/z 144, 146 and 148), located initially on the qz, axis with qz [approximate] 0.12, were moved to the vicinity of the upper apex by a combination of r.f. and d.c. voltages applied in succession. Stable trajectories were maintained only for the ion species of m/z 146 for which the working point lay within this apex; the other ion species were ejected either radially or axially. The d.c. voltage was then reduced to zero so as to restore the working point of the isolated ion species to the qz axis. The amplitude of the r.f voltage was reduced to its initial value so as to retrieve the initial working point for m/z 146. The process extended over a real time of 2.9 ms, and was collision-free. The trajectory of the isolated ion was stable during this process; the ion species with m/z value lower than that of the target ion, that is, m/z 144, was ejected axially at the [beta]z = 1 boundary, while that with higher m/z value, that is, m/z 148, was ejected radially at the [beta]r = 0 boundary, as expected. The moderating effects of buffer gas were not taken

The kinetics and thermodynamics of adsorption of heavy metal ions ...

African Journals Online (AJOL)

Titanium-Pillared and Un-Pillared bentonite clays were studied in order to evaluate the thermodynamics and kinetics of heavy metal ion removal from aqueous solutions. The results showed that the maximum sorption of Cu, Cd, Hg and Pb ions occurred within 30 minutes. A pseudo-second order kinetic model was used to ...

Rate theory of solvent exchange and kinetics of Li+ − BF4−/PF6− ion pairs in acetonitrile

International Nuclear Information System (INIS)

Dang, Liem X.; Chang, Tsun-Mei

2016-01-01

In this paper, we describe our efforts to apply rate theories in studies of solvent exchange around Li + and the kinetics of ion pairings in lithium-ion batteries (LIBs). We report one of the first computer simulations of the exchange dynamics around solvated Li + in acetonitrile (ACN), which is a common solvent used in LIBs. We also provide details of the ion-pairing kinetics of Li + -[BF 4 ] and Li + -[PF 6 ] in ACN. Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ACN exchange process between the first and second solvation shells around Li + . We calculate exchange rates using transition state theory and weighted them with the transmission coefficients determined by the reactive flux, Impey, Madden, and McDonald approaches, and Grote-Hynes theory. We found the relaxation times changed from 180 ps to 4600 ps and from 30 ps to 280 ps for Li + -[BF 4 ] and Li + -[PF 6 ] ion pairs, respectively. These results confirm that the solvent response to the kinetics of ion pairing is significant. Our results also show that, in addition to affecting the free energy of solvation into ACN, the anion type also should significantly influence the kinetics of ion pairing. These results will increase our understanding of the thermodynamic and kinetic properties of LIB systems.

Ion Kinetics in the Solar Wind: Coupling Global Expansion to Local Microphysics

Czech Academy of Sciences Publication Activity Database

Matteini, L.; Hellinger, Petr; Landi, S.; Trávníček, Pavel M.; Velli, M.

2012-01-01

Roč. 172, 1-4 (2012), s. 373-396 ISSN 0038-6308 R&D Projects: GA AV ČR IAA300420702 Grant - others:ESA(XE) PECS 98068 Institutional research plan: CEZ:AV0Z30420517; CEZ:AV0Z10030501 Keywords : Solar wind * Ion kinetics * Numerical simulations Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 5.519, year: 2012 http://link.springer.com/article/10.1007%2Fs11214-011-9774-z#

Diffusion kinetics of the glucose/glucose oxidase system in swift heavy ion track-based biosensors

Energy Technology Data Exchange (ETDEWEB)

Fink, Dietmar, E-mail: fink@xanum.uam.mx [Nuclear Physics Institute, 25068 Řež (Czech Republic); Departamento de Fisica, Universidad Autónoma Metropolitana-Iztapalapa, PO Box 55-534, 09340 México, DF (Mexico); Vacik, Jiri; Hnatowicz, V. [Nuclear Physics Institute, 25068 Řež (Czech Republic); Muñoz Hernandez, G. [Departamento de Fisica, Universidad Autónoma Metropolitana-Iztapalapa, PO Box 55-534, 09340 México, DF (Mexico); Garcia Arrelano, H. [Departamento de Ciencias Ambientales, División de Ciencias Biológicas y de la Salud, Universidad Autónoma Metropolitana-Lerma, Av. de las Garzas No. 10, Col. El Panteón, Lerma de Villada, Municipio de Lerma, Estado de México CP 52005 (Mexico); Alfonta, Lital [Avram and Stella Goldstein-Goren Department of Biotechnology Engineering, Ben-Gurion University of the Negev, PO Box 653, Beer-Sheva 84105 (Israel); Kiv, Arik [Department of Materials Engineering, Ben-Gurion University of the Negev, PO Box 653, Beer-Sheva 84105 (Israel)

2017-05-01

Highlights: • Application of swift heavy ion tracks in biosensing. • Obtaining yet unknown diffusion coefficients of organic matter across etched ion tracks. • Obtaining diffusion coefficients of organics in etched ion tracks of biosensors. • Comparison with Renkin’s equation to predict the effective etched track diameter in the given experiments. - Abstract: For understanding of the diffusion kinetics and their optimization in swift heavy ion track-based biosensors, recently a diffusion simulation was performed. This simulation aimed at yielding the degree of enrichment of the enzymatic reaction products in the highly confined space of the etched ion tracks. A bunch of curves was obtained for the description of such sensors that depend only on the ratio of the diffusion coefficient of the products to that of the analyte within the tracks. As hitherto none of these two diffusion coefficients is accurately known, the present work was undertaken. The results of this paper allow one to quantify the previous simulation and hence yield realistic predictions of glucose-based biosensors. At this occasion, also the influence of the etched track radius on the diffusion coefficients was measured and compared with earlier prediction.

Computer simulations of electromagnetic cool ion beam instabilities. [in near earth space

Science.gov (United States)

Gary, S. P.; Madland, C. D.; Schriver, D.; Winske, D.

1986-01-01

Electromagnetic ion beam instabilities driven by cool ion beams at propagation parallel or antiparallel to a uniform magnetic field are studied using computer simulations. The elements of linear theory applicable to electromagnetic ion beam instabilities and the simulations derived from a one-dimensional hybrid computer code are described. The quasi-linear regime of the right-hand resonant ion beam instability, and the gyrophase bunching of the nonlinear regime of the right-hand resonant and nonresonant instabilities are examined. It is detected that in the quasi-linear regime the instability saturation is due to a reduction in the beam core relative drift speed and an increase in the perpendicular-to-parallel beam temperature; in the nonlinear regime the instabilities saturate when half the initial beam drift kinetic energy density is converted to fluctuating magnetic field energy density.

Kinetic theory for electron dynamics near a positive ion

International Nuclear Information System (INIS)

Wrighton, Jeffrey M; Dufty, James W

2008-01-01

A theoretical description of time correlation functions for electron properties in the presence of a positive ion of charge number Z is given. The simplest case of an electron gas distorted by a single ion is considered. A semi-classical representation with a regularized electron–ion potential is used to obtain a linear kinetic theory that is asymptotically exact at short times. This Markovian approximation includes all initial (equilibrium) electron–electron and electron–ion correlations through renormalized pair potentials. The kinetic theory is solved in terms of single-particle trajectories of the electron–ion potential and a dielectric function for the inhomogeneous electron gas. The results are illustrated by a calculation of the autocorrelation function for the electron field at the ion. The dependence on charge number Z is shown to be dominated by the bound states of the effective electron–ion potential. On this basis, a very simple practical representation of the trajectories is proposed and shown to be accurate over a wide range including strong electron–ion coupling. This simple representation is then used for a brief analysis of the dielectric function for the inhomogeneous electron gas

Kinetic Simulations of Dense Plasma Focus Breakdown

Science.gov (United States)

Schmidt, A.; Higginson, D. P.; Jiang, S.; Link, A.; Povilus, A.; Sears, J.; Bennett, N.; Rose, D. V.; Welch, D. R.

2015-11-01

A dense plasma focus (DPF) device is a type of plasma gun that drives current through a set of coaxial electrodes to assemble gas inside the device and then implode that gas on axis to form a Z-pinch. This implosion drives hydrodynamic and kinetic instabilities that generate strong electric fields, which produces a short intense pulse of x-rays, high-energy (>100 keV) electrons and ions, and (in deuterium gas) neutrons. A strong factor in pinch performance is the initial breakdown and ionization of the gas along the insulator surface separating the two electrodes. The smoothness and isotropy of this ionized sheath are imprinted on the current sheath that travels along the electrodes, thus making it an important portion of the DPF to both understand and optimize. Here we use kinetic simulations in the Particle-in-cell code LSP to model the breakdown. Simulations are initiated with neutral gas and the breakdown modeled self-consistently as driven by a charged capacitor system. We also investigate novel geometries for the insulator and electrodes to attempt to control the electric field profile. The initial ionization fraction of gas is explored computationally to gauge possible advantages of pre-ionization which could be created experimentally via lasers or a glow-discharge. Prepared by LLNL under Contract DE-AC52-07NA27344.

Diffusion kinetics of the glucose/glucose oxidase system in swift heavy ion track-based biosensors

Science.gov (United States)

Fink, Dietmar; Vacik, Jiri; Hnatowicz, V.; Muñoz Hernandez, G.; Garcia Arrelano, H.; Alfonta, Lital; Kiv, Arik

2017-05-01

For understanding of the diffusion kinetics and their optimization in swift heavy ion track-based biosensors, recently a diffusion simulation was performed. This simulation aimed at yielding the degree of enrichment of the enzymatic reaction products in the highly confined space of the etched ion tracks. A bunch of curves was obtained for the description of such sensors that depend only on the ratio of the diffusion coefficient of the products to that of the analyte within the tracks. As hitherto none of these two diffusion coefficients is accurately known, the present work was undertaken. The results of this paper allow one to quantify the previous simulation and hence yield realistic predictions of glucose-based biosensors. At this occasion, also the influence of the etched track radius on the diffusion coefficients was measured and compared with earlier prediction.

Energy Conservation Tests of a Coupled Kinetic-kinetic Plasma-neutral Transport Code

Energy Technology Data Exchange (ETDEWEB)

Stotler, D. P.; Chang, C. S.; Ku, S. H.; Lang, J.; Park, G.

2012-08-29

A Monte Carlo neutral transport routine, based on DEGAS2, has been coupled to the guiding center ion-electron-neutral neoclassical PIC code XGC0 to provide a realistic treatment of neutral atoms and molecules in the tokamak edge plasma. The DEGAS2 routine allows detailed atomic physics and plasma-material interaction processes to be incorporated into these simulations. The spatial pro le of the neutral particle source used in the DEGAS2 routine is determined from the uxes of XGC0 ions to the material surfaces. The kinetic-kinetic plasma-neutral transport capability is demonstrated with example pedestal fueling simulations.

Understanding Yield Anomalies in ICF Implosions via Fully Kinetic Simulations

Science.gov (United States)

Taitano, William

2017-10-01

In the quest towards ICF ignition, plasma kinetic effects are among prime candidates for explaining some significant discrepancies between experimental observations and rad-hydro simulations. To assess their importance, high-fidelity fully kinetic simulations of ICF capsule implosions are needed. Owing to the extremely multi-scale nature of the problem, kinetic codes have to overcome nontrivial numerical and algorithmic challenges, and very few options are currently available. Here, we present resolutions of some long-standing yield discrepancy conundrums using a novel, LANL-developed, 1D-2V Vlasov-Fokker-Planck code iFP. iFP possesses an unprecedented fidelity and features fully implicit time-stepping, exact mass, momentum, and energy conservation, and optimal grid adaptation in phase space, all of which are critically important for ensuring long-time numerical accuracy of the implosion simulations. Specifically, we concentrate on several anomalous yield degradation instances observed in Omega campaigns, with the so-called ``Rygg effect'', or an anomalous yield scaling with the fuel composition, being a prime example. Understanding the physical mechanisms responsible for such degradations in non-ignition-grade Omega experiments is of great interest, as such experiments are often used for platform and diagnostic development, which are then used in ignition-grade experiments on NIF. In the case of Rygg's experiments, effects of a kinetic stratification of fuel ions on the yield have been previously proposed as the anomaly explanation, studied with a kinetic code FPION, and found unimportant. We have revisited this issue with iFP and obtained excellent yield-over-clean agreement with the original Rygg results, and several subsequent experiments. This validates iFP and confirms that the kinetic fuel stratification is indeed at the root of the observed yield degradation. This work was sponsored by the Metropolis Postdoctoral Fellowship, LDRD office, Thermonuclear Burn

Fully kinetic simulations of magnetic reconnection in partially ionised gases

Science.gov (United States)

Innocenti, M. E.; Jiang, W.; Lapenta, G.; Markidis, S.

2016-12-01

Magnetic reconnection has been explored for decades as a way to convert magnetic energy into kinetic energy and heat and to accelerate particles in environments as different as the solar surface, planetary magnetospheres, the solar wind, accretion disks, laboratory plasmas. When studying reconnection via simulations, it is usually assumed that the plasma is fully ionised, as it is indeed the case in many of the above-mentioned cases. There are, however, exceptions, the most notable being the lower solar atmosphere. Small ionisation fractions are registered also in the warm neutral interstellar medium, in dense interstellar clouds, in protostellar and protoplanetary accreditation disks, in tokamak edge plasmas and in ad-hoc laboratory experiments [1]. We study here how magnetic reconnection is modified by the presence of a neutral background, i.e. when the majority of the gas is not ionised. The ionised plasma is simulated with the fully kinetic Particle-In-Cell (PIC) code iPic3D [2]. Collisions with the neutral background are introduced via a Monte Carlo plug-in. The standard Monte Carlo procedure [3] is employed to account for elastic, excitation and ionization electron-neutral collisions, as well as for elastic scattering and charge exchange ion-neutral collisions. Collisions with the background introduce resistivity in an otherwise collisionless plasma and modifications of the particle distribution functions: particles (and ions at a faster rate) tend to thermalise to the background. To pinpoint the consequences of this, we compare reconnection simulations with and without background. References [1] E E Lawrence et al. Physical review letters, 110(1):015001, 2013. [2] S Markidis et al. Mathematics and Computers in Simulation, 80(7):1509-1519, 2010. [3] K Nanbu. IEEE Transactions on plasma science, 28(3):971-990, 2000.

RNA folding: structure prediction, folding kinetics and ion electrostatics.

Science.gov (United States)

Tan, Zhijie; Zhang, Wenbing; Shi, Yazhou; Wang, Fenghua

2015-01-01

Beyond the "traditional" functions such as gene storage, transport and protein synthesis, recent discoveries reveal that RNAs have important "new" biological functions including the RNA silence and gene regulation of riboswitch. Such functions of noncoding RNAs are strongly coupled to the RNA structures and proper structure change, which naturally leads to the RNA folding problem including structure prediction and folding kinetics. Due to the polyanionic nature of RNAs, RNA folding structure, stability and kinetics are strongly coupled to the ion condition of solution. The main focus of this chapter is to review the recent progress in the three major aspects in RNA folding problem: structure prediction, folding kinetics and ion electrostatics. This chapter will introduce both the recent experimental and theoretical progress, while emphasize the theoretical modelling on the three aspects in RNA folding.

Kinetic effects on magnetohydrodynamic phenomena

International Nuclear Information System (INIS)

Naito, Hiroshi; Matsumoto, Taro

2001-01-01

Resistive and ideal magnetohydrodynamic (MHD) theories are insufficient to adequately explain MHD phenomena in the high-temperature plasma. Recent progress in numerical simulations concerning kinetic effects on magnetohydrodynamic phenomena is summarized. The following three topics are studied using various models treating extended-MHD phenomena. (1) Kinetic modifications of internal kink modes in tokamaks with normal and reversed magnetic shear configurations. (2) Temporal evolution of the toroidal Alfven eigenmode and fishbone mode in tokamaks with energetic ions. (3) Kinetic stabilization of a title mode in field-reversed configurations by means of anchoring ions and beam ions. (author)

Spectator Ions ARE Important! A Kinetic Study of the Copper-Aluminum Displacement Reaction

Science.gov (United States)

Sobel, Sabrina G.; Cohen, Skyler

2010-01-01

Surprisingly, spectator ions are responsible for unexpected kinetics in the biphasic copper(II)-aluminum displacement reaction, with the rate of reaction dependent on the identity of the otherwise ignored spectator ions. Application of a published kinetic analysis developed for a reaction between a rotating Al disk and a Cu(II) ion solution to the…

A fully kinetic, self-consistent particle simulation model of the collisionless plasma--sheath region

International Nuclear Information System (INIS)

Procassini, R.J.; Birdsall, C.K.; Morse, E.C.

1990-01-01

A fully kinetic particle-in-cell (PIC) model is used to self-consistently determine the steady-state potential profile in a collisionless plasma that contacts a floating, absorbing boundary. To balance the flow of particles to the wall, a distributed source region is used to inject particles into the one-dimensional system. The effect of the particle source distribution function on the source region and collector sheath potential drops, and particle velocity distributions is investigated. The ion source functions proposed by Emmert et al. [Phys. Fluids 23, 803 (1980)] and Bissell and Johnson [Phys. Fluids 30, 779 (1987)] (and various combinations of these) are used for the injection of both ions and electrons. The values of the potential drops obtained from the PIC simulations are compared to those from the theories of Emmert et al., Bissell and Johnson, and Scheuer and Emmert [Phys. Fluids 31, 3645 (1988)], all of which assume that the electron density is related to the plasma potential via the Boltzmann relation. The values of the source region and total potential drop are found to depend on the choice of the electron source function, as well as the ion source function. The question of an infinite electric field at the plasma--sheath interface, which arises in the analyses of Bissell and Johnson and Scheuer and Emmert, is also addressed

Sinusoidal voltage protocols for rapid characterisation of ion channel kinetics.

Science.gov (United States)

Beattie, Kylie A; Hill, Adam P; Bardenet, Rémi; Cui, Yi; Vandenberg, Jamie I; Gavaghan, David J; de Boer, Teun P; Mirams, Gary R

2018-03-24

Ion current kinetics are commonly represented by current-voltage relationships, time constant-voltage relationships and subsequently mathematical models fitted to these. These experiments take substantial time, which means they are rarely performed in the same cell. Rather than traditional square-wave voltage clamps, we fitted a model to the current evoked by a novel sum-of-sinusoids voltage clamp that was only 8 s long. Short protocols that can be performed multiple times within a single cell will offer many new opportunities to measure how ion current kinetics are affected by changing conditions. The new model predicts the current under traditional square-wave protocols well, with better predictions of underlying currents than literature models. The current under a novel physiologically relevant series of action potential clamps is predicted extremely well. The short sinusoidal protocols allow a model to be fully fitted to individual cells, allowing us to examine cell-cell variability in current kinetics for the first time. Understanding the roles of ion currents is crucial to predict the action of pharmaceuticals and mutations in different scenarios, and thereby to guide clinical interventions in the heart, brain and other electrophysiological systems. Our ability to predict how ion currents contribute to cellular electrophysiology is in turn critically dependent on our characterisation of ion channel kinetics - the voltage-dependent rates of transition between open, closed and inactivated channel states. We present a new method for rapidly exploring and characterising ion channel kinetics, applying it to the hERG potassium channel as an example, with the aim of generating a quantitatively predictive representation of the ion current. We fitted a mathematical model to currents evoked by a novel 8 second sinusoidal voltage clamp in CHO cells overexpressing hERG1a. The model was then used to predict over 5 minutes of recordings in the same cell in response to

Nonlinear hybrid simulation of internal kink with beam ion effects in DIII-D

Energy Technology Data Exchange (ETDEWEB)

Shen, Wei; Sheng, Zheng-Mao [Department of Physics, Institute for Fusion Theory and Simulation, Zhejiang University, Hangzhou 310027 (China); Fu, G. Y.; Tobias, Benjamin [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08543 (United States); Zeeland, Michael Van [General Atomics, San Diego, California 92186-5608 (United States); Wang, Feng [School of Physics and Optoelectronic Engineering, Dalian University of Technology, Dalian 116024 (China)

2015-04-15

In DIII-D sawteething plasmas, long-lived (1,1) kink modes are often observed between sawtooth crashes. The saturated kink modes have two distinct frequencies. The mode with higher frequency transits to a fishbone-like mode with sufficient on-axis neutral beam power. In this work, hybrid simulations with the global kinetic-magnetohydrodynamic (MHD) hybrid code M3D-K have been carried out to investigate the linear stability and nonlinear dynamics of the n = 1 mode with effects of energetic beam ions for a typical DIII-D discharge where both saturated kink mode and fishbone were observed. Linear simulation results show that the n = 1 internal kink mode is unstable in MHD limit. However, with kinetic effects of beam ions, a fishbone-like mode is excited with mode frequency about a few kHz depending on beam pressure profile. The mode frequency is higher at higher beam power and/or narrower radial profile consistent with the experimental observation. Nonlinear simulations have been performed to investigate mode saturation as well as energetic particle transport. The nonlinear MHD simulations show that the unstable kink mode becomes a saturated kink mode after a sawtooth crash. With beam ion effects, the fishbone-like mode can also transit to a saturated kink mode with a small but finite mode frequency. These results are consistent with the experimental observation of saturated kink mode between sawtooth crashes.

Kinetic and equilibrium study for the sorption of Pb(II) ions from ...

African Journals Online (AJOL)

Kinetic and equilibrium study for the sorption of Pb(II) ions from aqueous phase by water hyacinth ( Eichhornia crassipes ) ... Bulletin of the Chemical Society of Ethiopia ... Abstract. This paper reports the kinetic and equilibrium studies of Eichhornia crassipes root biomass as a biosorbent for Pb(II) ions from aqueous system.

Morphology and annealing kinetics of ion tracks in minerals

Directory of Open Access Journals (Sweden)

Ewing R. C.

2012-10-01

Full Text Available We have studied the morphology and annealing kinetics of ion tracks in Durango apatite using synchrotron small angle X-ray scattering. The non-destructive, artefact-free technique enables us to determine the track radii with a resolution of fractions of a nanometre. The tracks were generated using different heavy ions with energies between 185 MeV and 2.6 GeV. The track morphology is consistent with the formation of long cylindrical amorphous tracks. The annealing kinetics, measured by SAXS in combination with ex situ and in situ annealing experiments, suggests structural relaxation followed by recrystallisation of the damaged material. The measurement methodology shown here provides a new means for in-depth studies of ion-track formation in minerals under a wide variety of geological conditions.

Computer simulation of kinetic properties of plasmas. Progress report, October 1, 1977--September 30, 1978

International Nuclear Information System (INIS)

Denavit, J.

1978-01-01

The research is directed toward the development and testing of new numerical methods for particle and hybrid simulation of plasmas and their application to physical problems of current significance to Magnetic Fusion Energy. During the past year, research on the project has been concerned with the following specific problems: (1) analysis and computer simulations of the dissipative trapped-electron instability in tokamaks; (2) long-time-scale algorithms for numerical solutions of the drift-kinetic equation; and (3) computer simulation of field-reversed ion ring stability

Correlation of experimental damage data for the development of the UT-MARLOWE Monte Carlo ion implant simulator

International Nuclear Information System (INIS)

Morris, M. F.; Tian, S.; Chen, Y.; Tasch, A.; Baumann, S.; Kirchhoff, J. F.; Hummel, R.; Prussin, S.; Kamenitsa, D.; Jackson, J.

1999-01-01

The Monte Carlo ion implant simulator UT-MARLOWE has usually been verified using a large array of Secondary Ion Mass Spectroscopy (SIMS) data (∼200 profiles per ion species)(1). A model has recently been developed (1) to explicitly simulate defect production, diffusion, and their interactions during the picosecond 'defect production stage' of ion implantation. In order to thoroughly validate this model, both SIMS and various damage measurements were obtained (primarily channeling-Rutherford Backscattering Spectroscopy, Differential Reflectometry and Tapered Groove Profilometry, but supported with SEM and XTEM data). In general, the data from the various experimental techniques was consistent, and the Kinetic Accumulation Damage Model (KADM) was developed and validated using this data. This paper discusses the gathering of damage data in conjunction with SIMS in support of the development of an ion implantation simulator

The ion polytropic coefficient in a collisionless sheath containing hot ions

Energy Technology Data Exchange (ETDEWEB)

Lin, Binbin; Xiang, Nong, E-mail: xiangn@ipp.ac.cn; Ou, Jing [Institute of Plasma Physics, Chinese Academy of Sciences, Hefei 230031 (China); Center for Magnetic Fusion Theory, Chinese Academy of Sciences, Hefei 230031 (China)

2016-08-15

The fluid approach has been widely used to study plasma sheath dynamics. For a sheath containing hot ions whose temperature is greater than the electron's, how to truncate the fluid hierarchy chain equations while retaining to the fullest extent of the kinetic effects is always a difficult problem. In this paper, a one-dimensional, collisionless sheath containing hot ions is studied via particle-in-cell simulations. By analyzing the ion energy equation and taking the kinetic effects into account, we have shown that the ion polytropic coefficient in the vicinity of the sheath edge is approximately constant so that the state equation with the modified polytropic coefficient can be used to close the hierarchy chain of the ion fluid equations. The value of the polytropic coefficient strongly depends on the hot ion temperature and its concentration in the plasma. The semi-analytical model is given to interpret the simulation results. As an application, the kinetic effects on the ion saturation current density in the probe theory are discussed.

A hybrid model for coupling kinetic corrections of fusion reactivity to hydrodynamic implosion simulations

Science.gov (United States)

Tang, Xian-Zhu; McDevitt, C. J.; Guo, Zehua; Berk, H. L.

2014-03-01

Inertial confinement fusion requires an imploded target in which a central hot spot is surrounded by a cold and dense pusher. The hot spot/pusher interface can take complicated shape in three dimensions due to hydrodynamic mix. It is also a transition region where the Knudsen and inverse Knudsen layer effect can significantly modify the fusion reactivity in comparison with the commonly used value evaluated with background Maxwellians. Here, we describe a hybrid model that couples the kinetic correction of fusion reactivity to global hydrodynamic implosion simulations. The key ingredient is a non-perturbative treatment of the tail ions in the interface region where the Gamow ion Knudsen number approaches or surpasses order unity. The accuracy of the coupling scheme is controlled by the precise criteria for matching the non-perturbative kinetic model to perturbative solutions in both configuration space and velocity space.

Demonstration of Ion Kinetic Effects in Inertial Confinement Fusion Implosions and Investigation of Magnetic Reconnection Using Laser-Produced Plasmas

Science.gov (United States)

Rosenberg, M. J.

2016-10-01

Shock-driven laser inertial confinement fusion (ICF) implosions have demonstrated the presence of ion kinetic effects in ICF implosions and also have been used as a proton source to probe the strongly driven reconnection of MG magnetic fields in laser-generated plasmas. Ion kinetic effects arise during the shock-convergence phase of ICF implosions when the mean free path for ion-ion collisions (λii) approaches the size of the hot-fuel region (Rfuel) and may impact hot-spot formation and the possibility of ignition. To isolate and study ion kinetic effects, the ratio of N - K =λii /Rfuel was varied in D3He-filled, shock-driven implosions at the Omega Laser Facility and the National Ignition Facility, from hydrodynamic-like conditions (NK 0.01) to strongly kinetic conditions (NK 10). A strong trend of decreasing fusion yields relative to the predictions of hydrodynamic models is observed as NK increases from 0.1 to 10. Hydrodynamics simulations that include basic models of the kinetic effects that are likely to be present in these experiments-namely, ion diffusion and Knudsen-layer reduction of the fusion reactivity-are better able to capture the experimental results. This type of implosion has also been used as a source of monoenergetic 15-MeV protons to image magnetic fields driven to reconnect in laser-produced plasmas at conditions similar to those encountered at the Earth's magnetopause. These experiments demonstrate that for both symmetric and asymmetric magnetic-reconnection configurations, when plasma flows are much stronger than the nominal Alfvén speed, the rate of magnetic-flux annihilation is determined by the flow velocity and is largely insensitive to initial plasma conditions. This work was supported by the Department of Energy Grant Number DENA0001857.

Kinetic energy distributions of ions after surface collisions

International Nuclear Information System (INIS)

Short, R.T.; Todd, P.J.; Grimm, C.C.

1991-01-01

As a part of the development of an organic ion microprobe, to be used for imaging of particular organic compounds in biological tissue, various methods of quadrupole-based tandem mass spectroscopy (MS/MS) have been investigated. High transmission efficiency is essential for the success of the organic ion microprobe, due to expected low analyte concentrations in biological tissue and the potential for sample damage from prolonged exposure to the primary ion beam. MS/MS is necessary for organic ion imaging because of the complex nature of the biological matrices. The goal of these studies of was to optimize the efficiency of daughter ion production and transmission by first determining daughter ion properties and then designing ion optics based on those properties. The properties of main interest are daughter ion kinetic energy and angular distribution. 1 fig

Fast, kinetically self-consistent simulation of RF modulated plasma boundary sheaths

International Nuclear Information System (INIS)

Shihab, Mohammed; Ziegler, Dennis; Brinkmann, Ralf Peter

2012-01-01

A mathematical model is presented which enables the efficient, kinetically self-consistent simulation of RF modulated plasma boundary sheaths in all technically relevant discharge regimes. It is defined on a one-dimensional geometry where a Cartesian x-axis points from the electrode or wall at x E ≡ 0 towards the plasma bulk. An arbitrary endpoint x B is chosen ‘deep in the bulk’. The model consists of a set of kinetic equations for the ions, Boltzmann's relation for the electrons and Poisson's equation for the electrical field. Boundary conditions specify the ion flux at x B and a periodically—not necessarily harmonically—modulated sheath voltage V(t) or sheath charge Q(t). The equations are solved in a statistical sense. However, it is not the well-known particle-in-cell (PIC) scheme that is employed, but an alternative iterative algorithm termed ensemble-in-spacetime (EST). The basis of the scheme is a discretization of the spacetime, the product of the domain [x E , x B ] and the RF period [0, T]. Three modules are called in a sequence. A Monte Carlo module calculates the trajectories of a large set of ions from their start at x B until they reach the electrode at x E , utilizing the potential values on the nodes of the spatio-temporal grid. A harmonic analysis module reconstructs the Fourier modes n im (x) of the ion density n i (x, t) from the calculated trajectories. A field module finally solves the Boltzmann-Poisson equation with the calculated ion densities to generate an updated set of potential values for the spatio-temporal grid. The iteration is started with the potential values of a self-consistent fluid model and terminates when the updates become sufficiently small, i.e. when self-consistency is achieved. A subsequent post-processing determines important quantities, in particular the phase-resolved and phase-averaged values of the ion energy and angular distributions and the total energy flux at the electrode. A drastic reduction of the

Kinetic simulations of neoclassical and anomalous transport processes in helical systems

International Nuclear Information System (INIS)

Sugama, Hideo; Watanabe, Tomohiko; Nunami, Masanori; Satake, Shinsuke; Matsuoka, Seikichi; Tanaka, Kenji

2012-01-01

Drift kinetic and gyrokinetic theories and simulations are powerful means for quantitative predictions of neoclassical and anomalous transport fluxes in helical systems such as the Large Helical Device (LHD). The δf Monte Carlo particle simulation code, FORTEC-3D, is used to predict radial profiles of the neoclassical particle and heat transport fluxes and the radial electric field in helical systems. The radial electric field profiles in the LHD plasmas are calculated from the ambipolarity condition for the neoclassical particle fluxes obtained by the global simulations using the FORTEC-3D code, in which effects of ion or electron finite orbit widths are included. Gyrokinetic Vlasov simulations using the GKV code verify the theoretical prediction that the neoclassical optimization of helical magnetic configuration enhances the zonal flow generation which leads to the reduction of the turbulent heat diffusivity χ i due to the ion temperature gradient (ITG) turbulence. Comparisons between results for the high ion temperature LHD experiment and the gyrokinetic simulations using the GKV-X code show that the χ i profile and the poloidal wave number spectrum of the density fluctuation obtained from the simulations are in reasonable agreements with the experimental results. It is predicted theoretically and confirmed by the linear GKV simulations that the E × B rotation due to the background radial electric field E r can enhance the zonal-flow response to a given source. Thus, in helical systems, the turbulent transport is linked to the neoclassical transport through E r which is determined from the ambipolar condition for neoclassical particle fluxes and influences the zonal flow generation leading to reduction of the turbulent transport. In order to investigate the E r effect on the regulation of the turbulent transport by the zonal flow generation, the flux-tube bundle model is proposed as a new method for multiscale gyrokinetic simulations. (author)

Counterstreaming ions as evidence of magnetic reconnection in the recovery phase of substorms at the kinetic level

International Nuclear Information System (INIS)

Nagai, Tsugunobu; Nakamura, Masao; Shinohara, Iku; Fujimoto, Masaki; Saito, Yoshifumi; Mukai, Toshifumi

2002-01-01

Counterstreaming ions embedded in hot isotropic ions are found at the front of fast earthward plasma flows in the recovery phase of substorms in the Earth's magnetotail. The counterstreaming ions are present only when the northward component of the magnetic field increases in the equatorial plane. Hybrid simulations of magnetic reconnection have been carried out. It is found that counterstreaming ions form in the leading edge of jetting plasmas produced with magnetic reconnection, where the magnetic field lines pile up due to the pre-existing stationary plasmas. These counterstreaming ions originate from cold ions on the northern and southern tail lobe field lines, and earthward transport of the reconnected field lines makes these cold ions flow into the equatorial plane. The present observations provide strong evidence of magnetic reconnection in the recovery phase of substorms at the kinetic level

Kinetics of ion/molecule reactions in Xe++acteone system

International Nuclear Information System (INIS)

Vinogradov, P.S.; Misharin, A.S.

2002-01-01

A reaction of Xe+ ion with acetone and subsequent transformations of the product ions at a buffer gas pressure (He) of 1.1 Torr were studied by the flow reactor technique mass spectrometry. A kinetic scheme describing the evolution of the ionic composition has been determined. The rate constants of the key reactions involved in the scheme have been evaluated. A channel of the production of acetone cation in A state in a charge transfer reaction was observed. A production of slowly reacting isomer of the acetone cation in secondary reactions was detected. Its product in the reaction with acetone is the 'nonprotonated dimer'. The kinetics of the production of ternary ions - ( CH 3 CO + CH 3 COCH 3 )(m/e=101), CH 3 COCH 3 H + (m/e=59) as well as the production of ions of the fourth generation ( CH 3 CO + (CH 3 COCH 3 ) 2 ) (m/e=159) and (CH 3 COCH 3 ) 2 H + was observed. CH 3 CO + ion (m/e=43) was found as the main reaction product. The main pathways scheme of ionic transformations is shown. (nevyjel)

Simulation study of energetic ion distribution during combined NBI and ICRF heating in LHD

International Nuclear Information System (INIS)

Murakami, S.; Fukuyama, A.; Kasilov, V.

2006-01-01

In the LHD, significant performances of ICRF heating (fundamental, minority heating regime) have been demonstrated and up to 500keV of energetic tail ions have been observed by fast neutral particle analysis (NPA). These measured results indicate a good property of energetic ion confinement in helical systems. From the 9th campaign of LHD experiment (FY2005) a new perpendicular NBI heating system (P<3MW) has been installed and an effective heating of perpendicularly injected beam ions by the higher harmonics ICRF heating is expected. ICRF heating generates highly energetic tail ions, which drift around the torus for a long time (typically on a collisional time scale). Thus, the behavior of these energetic ions is strongly affected by the characteristics of the drift motions, which depend on the magnetic field configuration. In particular, in a three-dimensional (3D) magnetic configuration, complicated drift motions of trapped particles would play an important role in the confinement of the energetic ions and the ICRF heating process. Therefore a global simulation of ICRF heating is necessary for the accurate modeling of the plasma heating process in a 3D magnetic configuration. In this paper we study the energetic ion distribution during combined NBI and 2nd harmonics ICRF heating in LHD using two global simulation codes: a full wave field solver TASK/WK and a drift kinetic equation solver GNET. GNET solves a linearized drift kinetic equation for energetic ions including complicated behavior of trapped particles in 5-D phase space. TASK/WM solves Maxwell's equation for RF wave electric field with complex frequency as a boundary value problem in the 3D magnetic configuration. (author)

Kinetics of interaction from low-energy-ion bombardment of surfaces

International Nuclear Information System (INIS)

Horton, C.C.

1988-01-01

The kinetics of interaction from low energy oxygen ion bombardment of carbon and Teflon surfaces have been investigated. The surfaces were bombarded with 4.5 to 93 eV oxygen ions and emitted species were observed with a mass spectrometer. To obtain the kinetic information, the ion beam was square pulse modulated and reaction products were observed as a function of time. The kinetic information is contained in the response of the emitted species to the pulsed ion beam. Oxygen bombardment of carbon produced CO in three parallel branches with each following an adsorption-desorption process. The fast branch, with a rate constants of 12,000/sec, appeared to be sputter induced an was absent below about 19 eV. The medium and slow branches, with rate constants of 850/sec and 45/sec respectively, has little energy dependence and appeared to be due to chemical sputtering from two sites. The ratio of the fraction of the medium branch to that of the slow was constant at 1:3. The bombardment of Teflon produced CF in two parallel branches, with one following a series process and the other an adsorb-desorb process. The rate constant of the other branch were 22,000/sec and 7,000/sec and the rate constant of the other branch was 90/sec. The total signal fell monotonically with decreasing ion energy with the fraction for each branch holding constant at 71% for the series and 29% for the adsorb-desorb

Gas-Phase Hydrogen-Deuterium Exchange Labeling of Select Peptide Ion Conformer Types: a Per-Residue Kinetics Analysis.

Science.gov (United States)

Khakinejad, Mahdiar; Kondalaji, Samaneh Ghassabi; Tafreshian, Amirmahdi; Valentine, Stephen J

2015-07-01

The per-residue, gas-phase hydrogen deuterium exchange (HDX) kinetics for individual amino acid residues on selected ion conformer types of the model peptide KKDDDDDIIKIIK have been examined using ion mobility spectrometry (IMS) and HDX-tandem mass spectrometry (MS/MS) techniques. The [M + 4H](4+) ions exhibit two major conformer types with collision cross sections of 418 Å(2) and 446 Å(2); the [M + 3H](3+) ions also yield two different conformer types having collision cross sections of 340 Å(2) and 367 Å(2). Kinetics plots of HDX for individual amino acid residues reveal fast- and slow-exchanging hydrogens. The contributions of each amino acid residue to the overall conformer type rate constant have been estimated. For this peptide, N- and C-terminal K residues exhibit the greatest contributions for all ion conformer types. Interior D and I residues show decreased contributions. Several charge state trends are observed. On average, the D residues of the [M + 3H](3+) ions show faster HDX rate contributions compared with [M + 4H](4+) ions. In contrast the interior I8 and I9 residues show increased accessibility to exchange for the more elongated [M + 4H](4+) ion conformer type. The contribution of each residue to the overall uptake rate showed a good correlation with a residue hydrogen accessibility score model calculated using a distance from charge site and initial incorporation site for nominal structures obtained from molecular dynamic simulations (MDS).

MAGNETIC NULL POINTS IN KINETIC SIMULATIONS OF SPACE PLASMAS

International Nuclear Information System (INIS)

Olshevsky, Vyacheslav; Innocenti, Maria Elena; Cazzola, Emanuele; Lapenta, Giovanni; Deca, Jan; Divin, Andrey; Peng, Ivy Bo; Markidis, Stefano

2016-01-01

We present a systematic attempt to study magnetic null points and the associated magnetic energy conversion in kinetic particle-in-cell simulations of various plasma configurations. We address three-dimensional simulations performed with the semi-implicit kinetic electromagnetic code iPic3D in different setups: variations of a Harris current sheet, dipolar and quadrupolar magnetospheres interacting with the solar wind, and a relaxing turbulent configuration with multiple null points. Spiral nulls are more likely created in space plasmas: in all our simulations except lunar magnetic anomaly (LMA) and quadrupolar mini-magnetosphere the number of spiral nulls prevails over the number of radial nulls by a factor of 3–9. We show that often magnetic nulls do not indicate the regions of intensive energy dissipation. Energy dissipation events caused by topological bifurcations at radial nulls are rather rare and short-lived. The so-called X-lines formed by the radial nulls in the Harris current sheet and LMA simulations are rather stable and do not exhibit any energy dissipation. Energy dissipation is more powerful in the vicinity of spiral nulls enclosed by magnetic flux ropes with strong currents at their axes (their cross sections resemble 2D magnetic islands). These null lines reminiscent of Z-pinches efficiently dissipate magnetic energy due to secondary instabilities such as the two-stream or kinking instability, accompanied by changes in magnetic topology. Current enhancements accompanied by spiral nulls may signal magnetic energy conversion sites in the observational data

Computer simulation of kinetic properties of plasmas. Progress report, October 1, 1978-June 30, 1979

International Nuclear Information System (INIS)

Denavit, J.

1979-01-01

The research is directed toward the development and testing of new numerical methods for particle and hybrid simulation of plasmas, and their application to physical problems of current significance to Magnetic Fusion Energy. During the present period, research on the project has been concerned with the following specific problems: (1) Computer simulations of drift and dissipative trapped-electron instabilities in tokamaks, including radial dependence and shear stabilization. (2) Long-time-scale algorithms for numerical solutions of the drift-kinetic equation. (3) Computer simulation of field-reversed ion ring stability. (4) Nonlinear, single-mode saturation of the bump-on-tail instability

Ion beam processing of surfaces and interfaces. Modeling and atomistic simulations

International Nuclear Information System (INIS)

Liedke, Bartosz

2011-01-01

Self-organization of regular surface pattern under ion beam erosion was described in detail by Navez in 1962. Several years later in 1986 Bradley and Harper (BH) published the first self-consistent theory on this phenomenon based on the competition of surface roughening described by Sigmund's sputter theory and surface smoothing by Mullins-Herring diffusion. Many papers that followed BH theory introduced other processes responsible for the surface patterning e.g. viscous flow, redeposition, phase separation, preferential sputtering, etc. The present understanding is still not sufficient to specify the dominant driving forces responsible for self-organization. 3D atomistic simulations can improve the understanding by reproducing the pattern formation with the detailed microscopic description of the driving forces. 2D simulations published so far can contribute to this understanding only partially. A novel program package for 3D atomistic simulations called TRIDER (TRansport of Ions in matter with DEfect Relaxation), which unifies full collision cascade simulation with atomistic relaxation processes, has been developed. The collision cascades are provided by simulations based on the Binary Collision Approximation, and the relaxation processes are simulated with the 3D lattice kinetic Monte-Carlo method. This allows, without any phenomenological model, a full 3D atomistic description on experimental spatiotemporal scales. Recently discussed new mechanisms of surface patterning like ballistic mass drift or the dependence of the local morphology on sputtering yield are inherently included in our atomistic approach. The atomistic 3D simulations do not depend so much on experimental assumptions like reported 2D simulations or continuum theories. The 3D computer experiments can even be considered as 'cleanest' possible experiments for checking continuum theories. This work aims mainly at the methodology of a novel atomistic approach, showing that: (i) In general

Ion beam processing of surfaces and interfaces. Modeling and atomistic simulations

Energy Technology Data Exchange (ETDEWEB)

Liedke, Bartosz

2011-03-24

Self-organization of regular surface pattern under ion beam erosion was described in detail by Navez in 1962. Several years later in 1986 Bradley and Harper (BH) published the first self-consistent theory on this phenomenon based on the competition of surface roughening described by Sigmund's sputter theory and surface smoothing by Mullins-Herring diffusion. Many papers that followed BH theory introduced other processes responsible for the surface patterning e.g. viscous flow, redeposition, phase separation, preferential sputtering, etc. The present understanding is still not sufficient to specify the dominant driving forces responsible for self-organization. 3D atomistic simulations can improve the understanding by reproducing the pattern formation with the detailed microscopic description of the driving forces. 2D simulations published so far can contribute to this understanding only partially. A novel program package for 3D atomistic simulations called TRIDER (TRansport of Ions in matter with DEfect Relaxation), which unifies full collision cascade simulation with atomistic relaxation processes, has been developed. The collision cascades are provided by simulations based on the Binary Collision Approximation, and the relaxation processes are simulated with the 3D lattice kinetic Monte-Carlo method. This allows, without any phenomenological model, a full 3D atomistic description on experimental spatiotemporal scales. Recently discussed new mechanisms of surface patterning like ballistic mass drift or the dependence of the local morphology on sputtering yield are inherently included in our atomistic approach. The atomistic 3D simulations do not depend so much on experimental assumptions like reported 2D simulations or continuum theories. The 3D computer experiments can even be considered as 'cleanest' possible experiments for checking continuum theories. This work aims mainly at the methodology of a novel atomistic approach, showing that: (i) In

Effect of Landau damping on kinetic Alfven and ion-acoustic solitary waves in a magnetized nonthermal plasma with warm ions

International Nuclear Information System (INIS)

Bandyopadhyay, Anup; Das, K.P.

2002-01-01

The evolution equations describing both kinetic Alfven wave and ion-acoustic wave in a nonthermal magnetized plasma with warm ions including weak nonlinearity and weak dispersion with the effect of Landau damping have been derived. These equations reduce to two coupled equations constituting the KdV-ZK (Korteweg-de Vries-Zakharov-Kuznetsov) equation for both kinetic Alfven wave and ion-acoustic wave, including an extra term accounting for the effect of Landau damping. When the coefficient of the nonlinear term of the evolution equation for ion-acoustic wave vanishes, the nonlinear behavior of ion-acoustic wave, including the effect of Landau damping, is described by two coupled equations constituting the modified KdV-ZK (MKdV-ZK) equation, including an extra term accounting for the effect of Landau damping. It is found that there is no effect of Landau damping on the solitary structures of the kinetic Alfven wave. Both the macroscopic evolution equations for the ion-acoustic wave admits solitary wave solutions, the former having a sech 2 profile and the latter having a sech profile. In either case, it is found that the amplitude of the ion-acoustic solitary wave decreases slowly with time

Kinetic Scale Structure of Low-frequency Waves and Fluctuations

Energy Technology Data Exchange (ETDEWEB)

López, Rodrigo A.; Yoon, Peter H. [Institute for Physical Science and Technology, University of Maryland, College Park, MD 20742 (United States); Viñas, Adolfo F. [NASA Goddard Space Flight Center, Heliophysics Science Division, Geospace Physics Laboratory, Mail Code 673, Greenbelt, MD 20771 (United States); Araneda, Jaime A., E-mail: rlopezh@umd.edu, E-mail: yoonp@umd.edu [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Concepción, Concepción (Chile)

2017-08-10

The dissipation of solar wind turbulence at kinetic scales is believed to be important for the heating of the corona and for accelerating the wind. The linear Vlasov kinetic theory is a useful tool for identifying various wave modes, including kinetic Alfvén, fast magnetosonic/whistler, and ion-acoustic (or kinetic slow), and their possible roles in the dissipation. However, the kinetic mode structure in the vicinity of ion-cyclotron modes is not clearly understood. The present paper aims to further elucidate the structure of these low-frequency waves by introducing discrete particle effects through hybrid simulations and Klimontovich formalism of spontaneous emission theory. The theory and simulation of spontaneously emitted low-frequency fluctuations are employed to identify and distinguish the detailed mode structures associated with ion-Bernstein modes versus quasi-modes. The spontaneous emission theory and simulation also confirm the findings of the Vlasov theory in that the kinetic Alfvén waves can be defined over a wide range of frequencies, including the proton cyclotron frequency and its harmonics, especially for high-beta plasmas. This implies that these low-frequency modes may play predominant roles even in the fully kinetic description of kinetic scale turbulence and dissipation despite the fact that cyclotron harmonic and Bernstein modes may also play important roles in wave–particle interactions.

Simulations of toroidal Alfvén eigenmode excited by fast ions on the Experimental Advanced Superconducting Tokamak

Science.gov (United States)

Pei, Youbin; Xiang, Nong; Shen, Wei; Hu, Youjun; Todo, Y.; Zhou, Deng; Huang, Juan

2018-05-01

Kinetic-MagnetoHydroDynamic (MHD) hybrid simulations are carried out to study fast ion driven toroidal Alfvén eigenmodes (TAEs) on the Experimental Advanced Superconducting Tokamak (EAST). The first part of this article presents the linear benchmark between two kinetic-MHD codes, namely MEGA and M3D-K, based on a realistic EAST equilibrium. Parameter scans show that the frequency and the growth rate of the TAE given by the two codes agree with each other. The second part of this article discusses the resonance interaction between the TAE and fast ions simulated by the MEGA code. The results show that the TAE exchanges energy with the co-current passing particles with the parallel velocity |v∥ | ≈VA 0/3 or |v∥ | ≈VA 0/5 , where VA 0 is the Alfvén speed on the magnetic axis. The TAE destabilized by the counter-current passing ions is also analyzed and found to have a much smaller growth rate than the co-current ions driven TAE. One of the reasons for this is found to be that the overlapping region of the TAE spatial location and the counter-current ion orbits is narrow, and thus the wave-particle energy exchange is not efficient.

Simulation of transmission of slow highly charged ions through insulating tapered macro-capillaries

International Nuclear Information System (INIS)

Schweigler, T.; Lemell, C.; Burgdoerfer, J.

2011-01-01

The field of charged-particle transmission through insulating nanocapillaries has expanded its scope within the last few years. Originally motivated by research on elementary ion-insulator interactions recent work has shifted the focus on the development of tools for ion-beam shaping and guiding. The design of tapered macrocapillaries has attracted growing interest and has found first applications in directing ions to targeted regions of biological cells for microsurgery. Due to the large dimensions of these capillaries, simulation of such systems faces considerable difficulties which we address in this paper. A first proof-of-principle simulation is presented.

Study of kinetics, equilibrium and isotope exchange in ion exchange systems Pt. 6

International Nuclear Information System (INIS)

Plicka, J.; Stamberg, K.; Cabicar, J.; Gosman, A.

1986-01-01

The description of kinetics of ion exchange in ternary system was based upon three Nernst-Planck equations, each of them describing the particle diffusion flux of a given counterion as an independent process. For experimental verification, the strongly acidic cation exchanger OSTION KS 08 the shallow-bed technique, and 0.2 mol x dm -3 aqueous nitrate solutions were chosen. The kinetics of ion exchange in the system of cations Na + - Mg 2+ - UO 2 2+ was studied. The values of diffusion coefficients obtained by evaluating of kinetics of isotope exchange and binary ion exchange were used for calculation. The comparison of calculated exchange rate curves with the experimental ones was made. It was found that the exchanging counterions were affected by each other. (author)

Ion beam generation at the plasma sheet boundary layer by kinetic Alfven waves

International Nuclear Information System (INIS)

Moghaddam-Taaheri, E.; Goertz, C.K.; Smith, R.A.

1989-01-01

The kinetic Alfven wave, an Alfven wave with a perpendicular wavelength comparable to the ion gyroradius, can diffuse ions both in velocity and coordinate spaces with comparable transport rates. This may lead to the generation of ion beams in the plasma sheet boundary layer (PSBL). To investigate the ion beam generation process numerically, a two-dimensional quasi-linear code was constructed. Assuming that the plasma β (the ratio of plasma pressure to the magnetic pressure) varies from β = 1 to β << 1 across the magnetic field, the dynamics of the ion beam generation in the PSBL was studied. It was found that if your start with an ion distribution function which monotonically decreases with velocity along the magnetic field and a density gradient across the magnetic field, ions diffuse in velocity-coordinate space until nearly a plateau is established along the diffusion path. Depending on the topology of the magnetic field at the lobe side of the simulation system, i.e., open or closed field lines, the ion distribution function may or may not reach a steady state. If the field lines are open there, i.e., if the diffusion extends into the lobe, the double diffusion process may provide a mechanism for continuously transferring the ions from the central plasma sheet to the lobe. The authors comment on the effect of the particle loss on the establishment of the pressure balance in the plasma sheet

Kinetics of adsorption of zinc-ions by doped manganese dioxides

International Nuclear Information System (INIS)

Rophael, M.W.; Mourad, W.E.; Khalil, L.B.; Malati, M.A.

1979-01-01

Using 65 Zn-labelled solutions, the kinetics of the specific adsorption of Zn 2+ -ions by doped manganese dioxides was studied, at pH values corresponding to their isoelectric points (IEP's), by γ-ray scintillation counting. The rate of the fast adsorption of Zn 2+ -ions by doped dioxides increased in the series: Li + -doped 2+ -ions in about 10 minutes exhibited a similar increase. Compared to the undoped sample, the extent and the rate of adsorption were lower for the samples doped with an ion of valence 4. (author)

Kinetic Monte Carlo Study of Ambipolar Lithium Ion and Electron-Polaron Diffusion into Nanostructured TiO2

International Nuclear Information System (INIS)

Yu, Jianguo; Sushko, Maria L.; Kerisit, Sebastien N.; Rosso, Kevin M.; Liu, Jun

2012-01-01

Nanostructured titania (TiO2) polymorphs have proved to be promising electrode materials for next generation lithium-ion batteries. However, there is still a lack of understanding of the fundamental microscopic processes that control charge transport in these materials. Here we present microscopic simulations of the collective dynamics of lithium-ion (Li+) and charge compensating electron polarons (e-) in rutile TiO2 nanoparticles in contact with idealized conductive matrix and electrolyte. Kinetic Monte Carlo simulations are used, parameterized by molecular dynamics-based predictions of activation energy barriers for Li+ and e- diffusion. Simulations reveal the central role of electrostatic coupling between Li+ and e- on their collective drift diffusion at the nanoscale. They also demonstrate that high contact area between conductive matrix and rutile nanoparticles leads to undesirable coupling-induced surface saturation effects during Li+ insertion, which limits the overall capacity and conductivity of the material. These results help provide guidelines for design of nanostructured electrode materials with improved electrochemical performance.

Kinetics from Replica Exchange Molecular Dynamics Simulations.

Science.gov (United States)

Stelzl, Lukas S; Hummer, Gerhard

2017-08-08

Transitions between metastable states govern many fundamental processes in physics, chemistry and biology, from nucleation events in phase transitions to the folding of proteins. The free energy surfaces underlying these processes can be obtained from simulations using enhanced sampling methods. However, their altered dynamics makes kinetic and mechanistic information difficult or impossible to extract. Here, we show that, with replica exchange molecular dynamics (REMD), one can not only sample equilibrium properties but also extract kinetic information. For systems that strictly obey first-order kinetics, the procedure to extract rates is rigorous. For actual molecular systems whose long-time dynamics are captured by kinetic rate models, accurate rate coefficients can be determined from the statistics of the transitions between the metastable states at each replica temperature. We demonstrate the practical applicability of the procedure by constructing master equation (Markov state) models of peptide and RNA folding from REMD simulations.

Kinetic study of heavy metal ions removal by ion exchange in batch conical air spouted bed

Directory of Open Access Journals (Sweden)

T.M. Zewail

2015-03-01

Full Text Available Spouted bed contactor is a hybrid of fixed and fluidized bed contactors, which retains the advantages of each with good hydrodynamic conditions. The aim of the present study is to investigate the performance of a batch conical air spouted vessel for heavy metal removal by strong cation exchange resins (AMBERJET 1200 Na. The effect of various parameters such as type of heavy metal ions (Ni+2 and Pb+2, contact time, superficial air velocity and initial heavy metal ion concentration on % heavy metal ion removal has been investigated. It has been found that under optimum conditions 98% and 99% removal of Ni+2 and Pb+2 were achieved respectively. Several kinetic models were used to test the experimental data and to examine the controlling mechanism of the sorption process. The present results of Ni+2 and Pb+2 well fit pseudo second order kinetic model with a high correlation coefficient. Both film diffusion and intra-particle diffusion contribute to the ion exchange process. The present study revealed that spouted bed vessel may provide an effective alternative for conducting ion exchange reactions.

Kinetic simulations in plasmas: a general view and some applications

Energy Technology Data Exchange (ETDEWEB)

Alves, Maria Virginia [Instituto Nacional de Pesquisas Espaciais (INPE), Sao Jose dos Campos, SP (Brazil). Lab. Associado de Plasma]. E-mail: alves@plasma.inpe.br

1999-07-01

In these lecture notes we talk about kinetic simulations plasma physics. We present a general view of the different approach that can be given to kinetic plasmas depending on the physical problem to be investigated. Some applications of kinetic simulations to space plasma phenomena and Pierce electrodes are introduced. (author)

Kinetic simulations in plasmas: a general view and some applications

International Nuclear Information System (INIS)

Alves, Maria Virginia

1999-01-01

In these lecture notes we talk about kinetic simulations plasma physics. We present a general view of the different approach that can be given to kinetic plasmas depending on the physical problem to be investigated. Some applications of kinetic simulations to space plasma phenomena and Pierce electrodes are introduced. (author)

Three-dimensional stability of solitary kinetic Alfven waves and ion-acoustic waves

International Nuclear Information System (INIS)

Ghosh, G.; Das, K.P.

1994-01-01

Starting from a set of equations that lead to a linear dispersion relation coupling kinetic Alfven waves and ion-acoustic waves, three-dimensional KdV equations are derived for these waves. These equations are then used to investigate the three-dimensional stability of solitary kinetic Alfven waves and ion-acoustic waves by the small-k perturbation expansion method of Rowlands and Infeld. For kinetic Alfven waves it is found that there is instability if the direction of the plane-wave perturbation lies inside a cone, and the growth rate of the instability attains a maximum when the direction of the perturbation lies in the plane containing the external magnetic field and the direction of propagation of the solitary wave. For ion-acoustic waves the growth rate of instability attains a maximum when the direction of the perturbation lies in a plane perpendicular to the direction of propagation of the solitary wave. (Author)

Atomic scale Monte Carlo simulations of BF3 plasma immersion ion implantation in Si

International Nuclear Information System (INIS)

La Magna, Antonino; Fisicaro, Giuseppe; Nicotra, Giuseppe; Spiegel, Yohann; Torregrosa, Frank

2014-01-01

We present a numerical model aimed to accurately simulate the plasma immersion ion implantation (PIII) process in micro and nano-patterned Si samples. The code, based on the Monte Carlo approach, is designed to reproduce all the relevant physical phenomena involved in the process. The particle based simulation technique is fundamental to efficiently compute the material modifications promoted by the plasma implantation at the atomic resolution. The accuracy in the description of the process kinetic is achieved linking (one to one) each virtual Monte Carlo event to each possible atomic phenomenon (e.g. ion penetration, neutral absorption, ion induced surface modification, etc.). The code is designed to be coupled with a generic plasma status, characterized by the particle types (ions and neutrals), their flow rates and their energy/angle distributions. The coupling with a Poisson solver allows the simulation of the correct trajectories of charged particles in the void regions of the micro-structures. The implemented model is able to predict the implantation 2D profiles and significantly support the process design. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Design and simulation of ion optics for ion sources for production of singly charged ions

Science.gov (United States)

Zelenak, A.; Bogomolov, S. L.

2004-05-01

During the last 2 years different types of the singly charged ion sources were developed for FLNR (JINR) new projects such as Dubna radioactive ion beams, (Phase I and Phase II), the production of the tritium ion beam and the MASHA mass separator. The ion optics simulations for 2.45 GHz electron cyclotron resonance source, rf source, and the plasma ion source were performed. In this article the design and simulation results of the optics of new ion sources are presented. The results of simulation are compared with measurements obtained during the experiments.

Design and simulation of ion optics for ion sources for production of singly charged ions

International Nuclear Information System (INIS)

Zelenak, A.; Bogomolov, S.L.

2004-01-01

During the last 2 years different types of the singly charged ion sources were developed for FLNR (JINR) new projects such as Dubna radioactive ion beams, (Phase I and Phase II), the production of the tritium ion beam and the MASHA mass separator. The ion optics simulations for 2.45 GHz electron cyclotron resonance source, rf source, and the plasma ion source were performed. In this article the design and simulation results of the optics of new ion sources are presented. The results of simulation are compared with measurements obtained during the experiments

Yield degradation in inertial-confinement-fusion implosions due to shock-driven kinetic fuel-species stratification and viscous heating

Science.gov (United States)

Taitano, W. T.; Simakov, A. N.; Chacón, L.; Keenan, B.

2018-05-01

Anomalous thermonuclear yield degradation (i.e., that not describable by single-fluid radiation hydrodynamics) in Inertial Confinement Fusion (ICF) implosions is ubiquitously observed in both Omega and National Ignition experiments. Multiple experimental and theoretical studies have been carried out to investigate the origin of such a degradation. Relative concentration changes of fuel-ion species, as well as kinetically enhanced viscous heating, have been among possible explanations proposed for certain classes of ICF experiments. In this study, we investigate the role of such kinetic plasma effects in detail. To this end, we use the iFP code to perform multi-species ion Vlasov-Fokker-Planck simulations of ICF capsule implosions with the fuel comprising various hydrodynamically equivalent mixtures of deuterium (D) and helium-3 (3He), as in the original Rygg experiments [J. R. Rygg et al., Phys. Plasmas 13, 052702 (2006)]. We employ the same computational setup as in O. Larroche [Phys. Plasmas 19, 122706 (2012)], which was the first to simulate the experiments kinetically. However, unlike the Larroche study, and in partial agreement with experimental data, we find a systematic yield degradation in multi-species simulations versus averaged-ion simulations when the D-fuel fraction is decreased. This yield degradation originates in the fuel-ion species stratification induced by plasma shocks, which imprints the imploding system and results in the relocation of the D ions from the core of the capsule to its periphery, thereby reducing the yield relative to a non-separable averaged-ion case. By comparing yields from the averaged-ion kinetic simulations and from the hydrodynamic scaling, we also observe yield variations associated with ion kinetic effects other than fuel-ion stratification, such as ion viscous heating, which is typically neglected in hydrodynamic implosions' simulations. Since our kinetic simulations are driven by hydrodynamic boundary conditions at the

Kinetics of hydroxyapatite deposition on solid substrates modified by sequential implantation of Ca and P ions - Part I. FTIR and Raman spectroscopy study

Science.gov (United States)

Pecheva, Emilia V.; Pramatarova, Liliana D.; Maitz, Manfred F.; Pham, Mihn T.; Kondyuirin, Alexey V.

2004-07-01

In this work, the kinetics of hydroxyapatite (HA) deposition on solid substrates from liquid precursor (simulated body fluid, SBF) is investigated. The surfaces of stainless steel, silicon and silica glass substrates are modified by sequential implantation of Ca and P ions. Three groups of samples of each material: (i) ion-implanted; (ii) ion-implanted and thermally treated at 873 K in air for 60 min; and (iii) untreated are prepared. To investigate the kinetics of the HA deposition, all three groups of samples are introduced at equal conditions into SBF whose supersaturation is maintained during the whole 6-day period of immersion. The layers are analyzed by FTIR and Raman spectroscopy. Both techniques complement each other and show the formation of HA with incorporated CO 32- and HPO 42- groups. Following the kinetics of the deposition process, it is concluded that the speed of deposition is different on the three materials modified by Ca and P implantation and by oxidation, compared to untreated samples but in order to distinguish clearly the effect of the ion implantation and oxidation the very initial moment of nucleation and layer growth should be more carefully investigated.

Numerical simulation of ion-surface interactions

International Nuclear Information System (INIS)

Hou, M.

1994-01-01

This paper, based on examples from the author's contribution, aims to illustrate the role of ballistic simulations of the interaction between an ion beam and a surface in the characterization of surface properties. Several aspects of the ion-surface interaction have been modelled to various levels of sophistication by computer simulation. Particular emphasis is given to the ion scattering in the impact mode, in the multiple scattering regime and at grazing incidence, as well as to the Auger emission resulting from electronic excitation. Some examples are then given in order to illustrate the use of the combination between simulation and experiment to study the ion-surface interaction and surface properties. Ion-induced Auger emission, the determination of potentials and of overlay structures are discusse. The possibility to tackle dynamical surface properties by menas of a combination between molecular dynamics, ballistic simulations and ion scattering measurements in then briefly discussed. (orig.)

Ion-neutral gas reactions in a collision/reaction cell in inductively coupled plasma mass spectrometry: Correlation of ion signal decrease to kinetic rate constants

Energy Technology Data Exchange (ETDEWEB)

Gray, Patrick J. [Trace Element Research Laboratory, School of Earth Sciences, The Ohio State University, 125 S. Oval Mall, Columbus, OH 43210 (United States); Department of Chemistry, The Ohio State University, 120 18th Avenue, Columbus, OH 43210 (United States); Olesik, John W., E-mail: olesik.2@osu.edu [Trace Element Research Laboratory, School of Earth Sciences, The Ohio State University, 125 S. Oval Mall, Columbus, OH 43210 (United States)

2015-03-01

Reaction gas flow rate dependent Ar{sub 2}{sup +} and Ar{sup +} signals are correlated to fundamental kinetic rate coefficients. A simple calculation, assuming that gas exits the reaction cell due only to effusion, is described to estimate the gas pressure in the reaction cell. The value of the product of the kinetic rate constant and the ion residence time in the reaction cell can be determined from experimental measurement of the decrease in an ion signal as a function of reaction gas flow rate. New kinetic rate constants are determined for the reaction of CH{sub 3}F with Ar{sup +} and Ar{sub 2}{sup +}. - Highlights: • How to determine pressure and the product of the kinetic rate constant times the ion residence time in reaction cell • Relate measured ICP-DRC-MS signals versus gas flow rate to kinetic rate constants measured previously using SIFT-MS • Describe how to determine previously unmeasured kinetic rate constants using ICP-DRC-MS.

Theory and simulation of ion acceleration with circularly polarized laser pulses; Theorie et simulation de l'acceleration des ions par impulsions laser a polarisation circulaire

Energy Technology Data Exchange (ETDEWEB)

Macchi, A. [CNR/INFM/polyLAB, Pisa (Italy); Macchi, A.; Tuveri, S.; Veghini, S. [Pisa Univ., Dept. of Physics E. Fermi (Italy); Liseikina, T.V. [Max Planck Institute for Nuclear Physics, Heidelberg (Germany)

2009-03-15

Ion acceleration driven by the radiation pressure of circularly polarized pulses is investigated via analytical modeling and particle-in-cell simulations. Both thick and thin targets, i.e. the 'hole boring' and 'light sail' regimes are considered. Parametric studies in one spatial dimension are used to determine the optimal thickness of thin targets and to address the effects of preformed plasma profiles and laser pulse ellipticity in thick targets. Three-dimensional (3D) simulations show that 'flat-top' radial profiles of the intensity are required to prevent early laser pulse breakthrough in thin targets. The 3D simulations are also used to address the issue of the conservation of the angular momentum of the laser pulse and its absorption in the plasma. (authors)

Kinetic modeling of particle dynamics in H− negative ion sources (invited)

International Nuclear Information System (INIS)

Hatayama, A.; Shibata, T.; Nishioka, S.; Ohta, M.; Yasumoto, M.; Nishida, K.; Yamamoto, T.; Miyamoto, K.; Fukano, A.; Mizuno, T.

2014-01-01

Progress in the kinetic modeling of particle dynamics in H − negative ion source plasmas and their comparisons with experiments are reviewed, and discussed with some new results. Main focus is placed on the following two topics, which are important for the research and development of large negative ion sources and high power H − ion beams: (i) Effects of non-equilibrium features of EEDF (electron energy distribution function) on H − production, and (ii) extraction physics of H − ions and beam optics

Kinetic turbulence simulations at extreme scale on leadership-class systems

Energy Technology Data Exchange (ETDEWEB)

Wang, Bei [Princeton Univ., Princeton, NJ (United States); Ethier, Stephane [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Tang, William [Princeton Univ., Princeton, NJ (United States); Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Williams, Timothy [Argonne National Lab. (ANL), Argonne, IL (United States); Ibrahim, Khaled Z. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Madduri, Kamesh [The Pennsylvania State Univ., University Park, PA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Williams, Samuel [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Oliker, Leonid [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

2013-01-01

Reliable predictive simulation capability addressing confinement properties in magnetically confined fusion plasmas is critically-important for ITER, a 20 billion dollar international burning plasma device under construction in France. The complex study of kinetic turbulence, which can severely limit the energy confinement and impact the economic viability of fusion systems, requires simulations at extreme scale for such an unprecedented device size. Our newly optimized, global, ab initio particle-in-cell code solving the nonlinear equations underlying gyrokinetic theory achieves excellent performance with respect to "time to solution" at the full capacity of the IBM Blue Gene/Q on 786,432 cores of Mira at ALCF and recently of the 1,572,864 cores of Sequoia at LLNL. Recent multithreading and domain decomposition optimizations in the new GTC-P code represent critically important software advances for modern, low memory per core systems by enabling routine simulations at unprecedented size (130 million grid points ITER-scale) and resolution (65 billion particles).

Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization

KAUST Repository

Shao, Jing

2015-10-27

Based on Monte Carlo simulation technology, we proposed a hybrid routine which combines reaction mechanism together with coarse-grained molecular simulation to study the kinetics of free radical polymerization. By comparing with previous experimental and simulation studies, we showed the capability of our Monte Carlo scheme on representing polymerization kinetics in batch and semi-batch processes. Various kinetics information, such as instant monomer conversion, molecular weight, and polydispersity etc. are readily calculated from Monte Carlo simulation. The kinetic constants such as polymerization rate k p is determined in the simulation without of “steady-state” hypothesis. We explored the mechanism for the variation of polymerization kinetics those observed in previous studies, as well as polymerization-induced phase separation. Our Monte Carlo simulation scheme is versatile on studying polymerization kinetics in batch and semi-batch processes.

Adsorption kinetics of ion of Pb2+ using Tricalcium Phosphate particles

Science.gov (United States)

Fadli, A.; Yenti, S. R.; Akbar, F.; Maihendra; Mawarni, F.

2018-04-01

One of the heavy metals that can pollute water is Pb2+. The concentration of ion Pb2+ can be removed using the adsorption method. The purpose of this research is to determine the adsorption kinetics model of ions Pb2+ using tricalcium phosphate (TCP) particles with variation of the temperature and adsorbent dosage. Five hundred mililiter Pb2+ solution with of 3 mg/L were added 0,5 gr, 1 gr and 1,5 gr of TCP in a glass beaker and stirred with rate of 300 rpm at a temperature of 30 °C, 40 °C and 50 °C. Pb2+ concentration in solution was analyzed by AAS (Atomic Adsorption Spectroscopy). The results showed that the rate of adsorption increased with the increasing of the temperature and adsorbent dosage. Minimum constant value of adsorption kinetic was 1,720 g/mg.min obtained at temperature of 30 °C and adsorbent dosageof 0,5 gr. The maximum value of adsorption kinetic constant was 9,755 g/mg.min obtained at temperature of 50 °C and adsorbent dosage of 1,5 gr. The appropriate model for adsorption kinetics followed the pseudo second order.

Kinetic Monte Carlo simulations for transient thermal fields: Computational methodology and application to the submicrosecond laser processes in implanted silicon.

Science.gov (United States)

Fisicaro, G; Pelaz, L; Lopez, P; La Magna, A

2012-09-01

Pulsed laser irradiation of damaged solids promotes ultrafast nonequilibrium kinetics, on the submicrosecond scale, leading to microscopic modifications of the material state. Reliable theoretical predictions of this evolution can be achieved only by simulating particle interactions in the presence of large and transient gradients of the thermal field. We propose a kinetic Monte Carlo (KMC) method for the simulation of damaged systems in the extremely far-from-equilibrium conditions caused by the laser irradiation. The reference systems are nonideal crystals containing point defect excesses, an order of magnitude larger than the equilibrium density, due to a preirradiation ion implantation process. The thermal and, eventual, melting problem is solved within the phase-field methodology, and the numerical solutions for the space- and time-dependent thermal field were then dynamically coupled to the KMC code. The formalism, implementation, and related tests of our computational code are discussed in detail. As an application example we analyze the evolution of the defect system caused by P ion implantation in Si under nanosecond pulsed irradiation. The simulation results suggest a significant annihilation of the implantation damage which can be well controlled by the laser fluence.

Pre-recombination quenching of the radiation induced fluorescence as the approach to study kinetics of ion-molecular reactions

International Nuclear Information System (INIS)

Borovkov, V.I.; Ivanishko, I.S.

2011-01-01

This study deals with the geminate ion recombination in the presence of bulk scavengers, that is the so-called scavenger problem, as well as with the effect of the scavenging reaction on the radiation-induced recombination fluorescence. have proposed a method to determine the rate constant of the bulk reaction between neutral scavengers and one of the geminate ions if the ion-molecular reaction prevented the formation of electronically excited states upon recombination involving a newly formed ion. If such pre-recombination quenching of the radiation-induced fluorescence took place, it manifested itself as a progressive decrease in the decay of the fluorescence intensity. The relative change in the fluorescence decay as caused by the scavengers was believed to be closely related to the kinetics of the scavenging reaction. The goal of the present study is to support this method, both computationally and experimentally because there are two factors, which cast doubt on the intuitively obvious approach to the scavenger problem: spatial correlations between the particles involved and the drift of the charged reagent in the electric field of its geminate partner. Computer simulation of geminate ions recombination with an explicit modeling of the motion trajectories of scavengers has been performed for media of low dielectric permittivity, i.e. for the maximal Coulomb interaction between the ions. The simulation has shown that upon continuous diffusion of the particles involved, the joint effect of the two above factors can be considered as insignificant with a high accuracy. Besides, it is concluded then that the method of pre-recombination quenching could be applied to study parallel and consecutive reactions where the yields of excited states in the reaction pathways are different with the use of very simple analytical relations of the formal chemical kinetics. The conclusion has been confirmed experimentally by the example of the reactions of electron transfer from

Metal ion reactive thin films using spray electrostatic LbL assembly.

Science.gov (United States)

Krogman, Kevin C; Lyon, Katharine F; Hammond, Paula T

2008-11-20

By using the spray-layer-by-layer (Spray-LbL) technique, the number of metal counterions trapped within LbL coatings is significantly increased by kinetically freezing the film short of equilibrium, potentially limiting interchain penetration and forcing chains to remain extrinsically compensated to a much greater degree than observed in the traditional dipped LbL technique. The basis for the enhanced entrapment of metal ions such as Cu2+, Fe2+, and Ag+ is addressed, including the equilibrium driving force for extrinsic compensation by soft versus hard metal ions and the impact of Spray-LbL on the kinetics of polymer-ion complexation. These polymer-bound metal-ion coatings are also demonstrated to be effective treatments for air filtration, functionalizing existing filters with the ability to strongly bind toxic industrial compounds such as ammonia or cyanide gases, as well as chemical warfare agent simulants such as chloroethyl ethyl sulfide. On the basis of results reported here, future work could extend this method to include other toxic soft-base ligands such as carbon monoxide, benzene, or organophosphate nerve agents.

Kinetic modeling of auroral ion outflows observed by the VISIONS sounding rocket

Science.gov (United States)

Albarran, R. M.; Zettergren, M. D.

2017-12-01

The VISIONS (VISualizing Ion Outflow via Neutral atom imaging during a Substorm) sounding rocket was launched on Feb. 7, 2013 at 8:21 UTC from Poker Flat, Alaska, into an auroral substorm with the objective of identifying the drivers and dynamics of the ion outflow below 1000km. Energetic ion data from the VISIONS polar cap boundary crossing show evidence of an ion "pressure cooker" effect whereby ions energized via transverse heating in the topside ionosphere travel upward and are impeded by a parallel potential structure at higher altitudes. VISIONS was also instrumented with an energetic neutral atom (ENA) detector which measured neutral particles ( 50-100 eV energy) presumably produced by charge-exchange with the energized outflowing ions. Hence, inferences about ion outflow may be made via remotely-sensing measurements of ENAs. This investigation focuses on modeling energetic outflowing ion distributions observed by VISIONS using a kinetic model. This kinetic model traces large numbers of individual particles, using a guiding-center approximation, in order to allow calculation of ion distribution functions and moments. For the present study we include mirror and parallel electric field forces, and a source of ion cyclotron resonance (ICR) wave heating, thought to be central to the transverse energization of ions. The model is initiated with a steady-state ion density altitude profile and Maxwellian velocity distribution characterizing the initial phase-space conditions for multiple particle trajectories. This project serves to advance our understanding of the drivers and particle dynamics in the auroral ionosphere and to improve data analysis methods for future sounding rocket and satellite missions.

Solar-simulator-pumped atomic iodine laser kinetics

Science.gov (United States)

Wilson, H. W.; Raju, S.; Shiu, Y. J.

1983-01-01

The literature contains broad ranges of disagreement in kinetic data for the atomic iodine laser. A kinetic model of a solar-simulator-pumped iodine laser is used to select those kinetic data consistent with recent laser experiments at the Langley Research Center. Analysis of the solar-simulator-pumped laser experiments resulted in the following estimates of rate coefficients: for alkyl radical (n-C3F7) and atomic iodine (I) recombination, 4.3 x 10 to the 11th power (1.9) + or - cu cm/s; for n-C3F7I stabilized atomic iodine recombination (I + I) 3.7 x 10 to the -32nd power (2.3) + or -1 cm to the 6th power/s; and for molecular iodine (I2) quenching, 3.1 x 10 to the -11th power (1.6) + or - 1 cu cm/s. These rates are consistent with the recent measurements.

Global Particle-in-Cell Simulations of Mercury's Magnetosphere

Science.gov (United States)

Schriver, D.; Travnicek, P. M.; Lapenta, G.; Amaya, J.; Gonzalez, D.; Richard, R. L.; Berchem, J.; Hellinger, P.

2017-12-01

Spacecraft observations of Mercury's magnetosphere have shown that kinetic ion and electron particle effects play a major role in the transport, acceleration, and loss of plasma within the magnetospheric system. Kinetic processes include reconnection, the breakdown of particle adiabaticity and wave-particle interactions. Because of the vast range in spatial scales involved in magnetospheric dynamics, from local electron Debye length scales ( meters) to solar wind/planetary magnetic scale lengths (tens to hundreds of planetary radii), fully self-consistent kinetic simulations of a global planetary magnetosphere remain challenging. Most global simulations of Earth's and other planet's magnetosphere are carried out using MHD, enhanced MHD (e.g., Hall MHD), hybrid, or a combination of MHD and particle in cell (PIC) simulations. Here, 3D kinetic self-consistent hybrid (ion particle, electron fluid) and full PIC (ion and electron particle) simulations of the solar wind interaction with Mercury's magnetosphere are carried out. Using the implicit PIC and hybrid simulations, Mercury's relatively small, but highly kinetic magnetosphere will be examined to determine how the self-consistent inclusion of electrons affects magnetic reconnection, particle transport and acceleration of plasma at Mercury. Also the spatial and energy profiles of precipitating magnetospheric ions and electrons onto Mercury's surface, which can strongly affect the regolith in terms of space weathering and particle outflow, will be examined with the PIC and hybrid codes. MESSENGER spacecraft observations are used both to initiate and validate the global kinetic simulations to achieve a deeper understanding of the role kinetic physics play in magnetospheric dynamics.

Deactivation kinetics of acid-sensing ion channel 1a are strongly pH-sensitive.

Science.gov (United States)

MacLean, David M; Jayaraman, Vasanthi

2017-03-21

Acid-sensing ion channels (ASICs) are trimeric cation-selective ion channels activated by protons in the physiological range. Recent reports have revealed that postsynaptically localized ASICs contribute to the excitatory postsynaptic current by responding to the transient acidification of the synaptic cleft that accompanies neurotransmission. In response to such brief acidic transients, both recombinant and native ASICs show extremely rapid deactivation in outside-out patches when jumping from a pH 5 stimulus to a single resting pH of 8. Given that the resting pH of the synaptic cleft is highly dynamic and depends on recent synaptic activity, we explored the kinetics of ASIC1a and 1a/2a heteromers to such brief pH transients over a wider [H + ] range to approximate neuronal conditions better. Surprisingly, the deactivation of ASICs was steeply dependent on the pH, spanning nearly three orders of magnitude from extremely fast (pH 8 to very slow (>300 ms) at pH 7. This study provides an example of a ligand-gated ion channel whose deactivation is sensitive to agonist concentrations that do not directly activate the receptor. Kinetic simulations and further mutagenesis provide evidence that ASICs show such steeply agonist-dependent deactivation because of strong cooperativity in proton binding. This capacity to signal across such a large synaptically relevant bandwidth enhances the response to small-amplitude acidifications likely to occur at the cleft and may provide ASICs with the ability to shape activity in response to the recent history of the synapse.

Wave-Kinetic Simulations of the Nonlinear Generation of Electromagnetic VLF Waves through Velocity Ring Instabilities

Science.gov (United States)

Ganguli, G.; Crabtree, C. E.; Rudakov, L.; Mithaiwala, M.

2014-12-01

Velocity ring instabilities are a common naturally occuring magnetospheric phenomenon that can also be generated by man made ionospheric experiments. These instabilities are known to generate lower-hybrid waves, which generally cannot propagte out of the source region. However, nonlinear wave physics can convert these linearly driven electrostatic lower-hybrid waves into electromagnetic waves that can escape the source region. These nonlinearly generated waves can be an important source of VLF turbulence that controls the trapped electron lifetime in the radiation belts. We develop numerical solutions to the wave-kinetic equation in a periodic box including the effects of nonlinear (NL) scattering (nonlinear Landau damping) of Lower-hybrid waves giving the evolution of the wave-spectra in wavenumber space. Simultaneously we solve the particle diffusion equation of both the background plasma particles and the ring ions, due to both linear and nonlinear Landau resonances. At initial times for cold ring ions, an electrostatic beam mode is excited, while the kinetic mode is stable. As the instability progresses the ring ions heat, the beam mode is stabilized, and the kinetic mode destabilizes. When the amplitude of the waves becomes sufficient the lower-hybrid waves are scattered (by either nearly unmagnetized ions or magnetized electrons) into electromagnetic magnetosonic waves [Ganguli et al 2010]. The effect of NL scattering is to limit the amplitude of the waves, slowing down the quasilinear relaxation time and ultimately allowing more energy from the ring to be liberated into waves [Mithaiwala et al. 2011]. The effects of convection out of the instability region are modeled, additionally limiting the amplitude of the waves, allowing further energy to be liberated from the ring [Scales et al., 2012]. Results are compared to recent 3D PIC simulations [Winske and Duaghton 2012].

Ion kinetic energy distribution in a pulsed vacuum arc with a straight magnetic filter

International Nuclear Information System (INIS)

Giuliani, L; Grondona, D; Kelly, H; Minotti, F

2008-01-01

In vacuum arcs of interest for film deposition the ion kinetic energy is of importance because it influences the coating properties. In this kind of discharge, the ions come out from the cathode spots with a high kinetic energy (20-150 eV). In the present work, we present measurements of vacuum arc ion energy distributions in a pulsed vacuum arc with a straight magnetic filter. A retarding field analyser (RFA) was used to perform the measurements that were carried out with a variable magnetic field strength (of the order of 10 mT). Since the interpretation of the results obtained from the RFA lies in the knowledge of the plasma and floating potential values, we have employed also Langmuir probes for determining those quantities. The obtained results for the ion kinetic energy are similar to those reported by other authors, but they were also found to be independent of the magnetic field strength. The electron temperature was also found to be independent of the magnetic field strength and of the axial position along the filter, indicating the absence of collisions.

Atomic scale simulations of arsenic ion implantation and annealing in silicon

International Nuclear Information System (INIS)

Caturla, M.J.; Diaz de la Rubia, T.; Jaraiz, M.

1995-01-01

We present results of multiple-time-scale simulations of 5, 10 and 15 keV low temperature ion implantation of arsenic on silicon (100), followed by high temperature anneals. The simulations start with a molecular dynamics (MD) calculation of the primary state of damage after 10ps. The results are then coupled to a kinetic Monte Carlo (MC) simulation of bulk defect diffusion and clustering. Dose accumulation is achieved considering that at low temperatures the damage produced in the lattice is stable. After the desired dose is accumulated, the system is annealed at 800 degrees C for several seconds. The results provide information on the evolution for the damage microstructure over macroscopic length and time scales and affords direct comparison to experimental results. We discuss the database of inputs to the MC model and how it affects the diffusion process

Computer simulation of structural modifications induced by highly energetic ions in uranium dioxide

International Nuclear Information System (INIS)

Sasajima, Y.; Osada, T.; Ishikawa, N.; Iwase, A.

2013-01-01

The structural modification caused by the high-energy-ion irradiation of single-crystalline uranium dioxide was simulated by the molecular dynamics method. As the initial condition, high kinetic energy was supplied to the individual atoms within a cylindrical region of nanometer-order radius located in the center of the specimen. The potential proposed by Basak et al. [C.B. Basak, A.K. Sengupta, H.S. Kamath, J. Alloys Compd. 360 (2003) 210–216] was utilized to calculate interaction between atoms. The supplied kinetic energy was first spent to change the crystal structure into an amorphous one within a short period of about 0.3 ps, then it dissipated in the specimen. The amorphous track radius R a was determined as a function of the effective stopping power gS e , i.e., the kinetic energy of atoms per unit length created by ion irradiation (S e : electronic stopping power, g: energy transfer ratio from stopping power to lattice vibration energy). It was found that the relationship between R a and gS e follows the relation R a 2 =aln(gS e )+b. Compared to the case of Si and β-cristobalite single crystals, it was harder to produce amorphous track because of the long range interaction between U atoms

Kinetic Alfven waves and electron physics. II. Oblique slow shocks

International Nuclear Information System (INIS)

Yin, L.; Winske, D.; Daughton, W.

2007-01-01

One-dimensional (1D) particle-in-cell (PIC; kinetic ions and electrons) and hybrid (kinetic ions; adiabatic and massless fluid electrons) simulations of highly oblique slow shocks (θ Bn =84 deg. and β=0.1) [Yin et al., J. Geophys. Res., 110, A09217 (2005)] have shown that the dissipation from the ions is too weak to form a shock and that kinetic electron physics is required. The PIC simulations also showed that the downstream electron temperature becomes anisotropic (T e parallel )>T e perpendicular ), as observed in slow shocks in space. The electron anisotropy results, in part, from the electron acceleration/heating by parallel electric fields of obliquely propagating kinetic Alfven waves (KAWs) excited by ion-ion streaming, which cannot be modeled accurately in hybrid simulations. In the shock ramp, spiky structures occur in density and electron parallel temperature, where the ion parallel temperature decreases due to the reduction of the ion backstreaming speed. In this paper, KAW and electron physics in oblique slow shocks are further examined under lower electron beta conditions. It is found that as the electron beta is reduced, the resonant interaction between electrons and the wave parallel electric fields shifts to the tail of the electron velocity distribution, providing more efficient parallel heating. As a consequence, for β e =0.02, the electron physics is shown to influence the formation of a θ Bn =75 deg. shock. Electron effects are further enhanced at a more oblique shock angle (θ Bn =84 deg.) when both the growth rate and the range of unstable modes on the KAW branch increase. Small-scale electron and ion phase-space vortices in the shock ramp formed by electron-KAW interactions and the reduction of the ion backstreaming speed, respectively, are observed in the simulations and confirmed in homogeneous geometries in one and two spatial dimensions in the accompanying paper [Yin et al., Phys. Plasmas 14, 062104 (2007)]. Results from this study

Ion mixing and numerical simulation of different ions produced in the ECR ion source

International Nuclear Information System (INIS)

Shirkov, G.D.

1996-01-01

This paper is to continue theoretical investigations and numerical simulations in the physics of ECR ion sources within the CERN program on heavy ion acceleration. The gas (ion) mixing effect in ECR sources is considered here. It is shown that the addition of light ions to the ECR plasma has three different mechanisms to improve highly charged ion production: the increase of confinement time and charge state of highly ions as the result of ion cooling; the concentration of highly charged ions in the central region of the source with high energy and density of electrons; the increase of electron production rate and density of plasma. The numerical simulations of lead ion production in the mixture with different light ions and different heavy and intermediate ions in the mixture with oxygen, are carried out to predict the principal ECR source possibilities for LHC applications. 18 refs., 23 refs

Role of ion simulation in CTR materials development

International Nuclear Information System (INIS)

Nolfi, F.V. Jr.

1976-01-01

This paper discusses the role of ion simulation in the U.S. fusion power development program, evaluates various ion and neutron simulation techniques, emphasizes the need for quantitative correlation between ion and high-energy neutron radiation damage, and outlines the essential features of ion/neutron simulation experiments on candidate first-wall materials

Adsorption behaviour and kinetics of exchange of Zn2+ and Eu3+ ions on a composite ion exchanger

International Nuclear Information System (INIS)

Morcos, T.N.

2007-01-01

Equilibria and kinetics of exchange of both Zn2+ and Eu3+ ions on a composite ion-exchanger, cobalt hexacyanocobaltate (III) (CoHCC) incorporated in polyacrylonitrile (PAN), has been studied. The apparent capacity of CoHCC-PAN for Zn2+ and Eu3+ was determined and found to be 0.353 and 0.69 meq/g, respectively. The higher capacity for Eu3+ ions than that for Zn2+ ions is due to the higher electrostatic interaction strength of the higher charge ion with the surface. Freundlich and Langmiur adsorption isotherms were used to investigate solute (Zn2+ or Eu3+) exchange phenomenon at the liquid/solid interface. The results indicated that both Langmuir and Freundlich isotherms fit well for both Zn2+ and Eu3+. Sorption data have been also treated with the Dubinin-Radushkevich equation. The kinetics of Zn2+ or Eu3+ sorption on the composite seems to show that the reaction was proceed via two steps. The first one was fast and probably due to adsorption followed by a slow exchange reaction. In view of the data obtained on the effect of particle size and metal ion concentrations on the rate of exchange reaction, it is concluded that the mechanism for both ions was chemical control. Generally, it seems that there are two exchange sites chemically equivalent but present in pores of different sizes which lead to different degrees of dehydration of the ions sorbed on the two sites

Polarographic investigation of complexing kinetics of polyacrylate anions with cadmium ions

International Nuclear Information System (INIS)

Avlyanov, Zh.K.; Kabanov, N.M.; Zezin, A.B.; Askarov, M.A.

1990-01-01

The processes which occur during the reduction of cadmium ions from polymer-metallic complexes (PMC) are studied for the purposes of polarographic investigation of complexing kinetics of polyacrylate anions (PAA) of different molecular masses with cadmium ions in KCl aqueous solutions. An expression is derived for establishing semiwave potential. PMC formation and dissociation reduction rate constants are calculated. It is shown that intramolecular reorderings required for the formation of a two-coordinate complex proceed much slower as compared to the diffusion of free ions

Simulating Growth Kinetics in a Data-Parallel 3D Lattice Photobioreactor

Directory of Open Access Journals (Sweden)

A. V. Husselmann

2013-01-01

Full Text Available Though there have been many attempts to address growth kinetics in algal photobioreactors, surprisingly little have attempted an agent-based modelling (ABM approach. ABM has been heralded as a method of practical scientific inquiry into systems of a complex nature and has been applied liberally in a range of disciplines including ecology, physics, social science, and microbiology with special emphasis on pathogenic bacterial growth. We bring together agent-based simulation with the Photosynthetic Factory (PSF model, as well as certain key bioreactor characteristics in a visual 3D, parallel computing fashion. Despite being at small scale, the simulation gives excellent visual cues on the dynamics of such a reactor, and we further investigate the model in a variety of ways. Our parallel implementation on graphical processing units of the simulation provides key advantages, which we also briefly discuss. We also provide some performance data, along with particular effort in visualisation, using volumetric and isosurface rendering.

Optimization and simulation of MEMS rectilinear ion trap

Directory of Open Access Journals (Sweden)

Huang Gang

2015-04-01

Full Text Available In this paper, the design of a MEMS rectilinear ion trap was optimized under simulated conditions. The size range of the MEMS rectilinear ion trap’s electrodes studied in this paper is measured at micron scale. SIMION software was used to simulate the MEMS rectilinear ion trap with different sizes and different radio-frequency signals. The ion-trapping efficiencies of the ion trap under these different simulation conditions were obtained. The ion-trapping efficiencies were compared to determine the performance of the MEMS rectilinear ion trap in different conditions and to find the optimum conditions. The simulation results show that for the ion trap at micron scale or smaller, the optimized length–width ratio was 0.8, and a higher frequency of radio-frequency signal is necessary to obtain a higher ion-trapping efficiency. These results have a guiding role in the process of developing MEMS rectilinear ion traps, and great application prospects in the research fields of the MEMS rectilinear ion trap and the MEMS mass spectrometer.

Kinetics and mechanism of furfural oxidation by ions of heterovalent metals

Energy Technology Data Exchange (ETDEWEB)

Krupenskij, V.I. (Ukhtinskij Industrial' nyj Inst. (USSR))

1983-01-01

Real constants of rate of furfural oxidation by Cu/sup 2 +/, Fe/sup 3 +/, Ce/sup 4 +/, Ag/sup +/, Hg/sup 2 +//sub 2/ ions are determined, other kinetic and activation parameters of reactions are calculated, constants of stability and other thermodynamic characteristics of furfural complex with cations-oxidizers are found. Schemes of furfural transformations at one- and two-electron oxidation by ions of variable-valency metals are suggested.

The Influence of Drift Gas Composition on the Separation Mechanism in Traveling Wave Ion Mobility Spectrometry: Insight from Electrodynamic Simulations.

Science.gov (United States)

May, Jody C; McLean, John A

2003-06-01

The influence of three different drift gases (helium, nitrogen, and argon) on the separation mechanism in traveling wave ion mobility spectrometry is explored through ion trajectory simulations which include considerations for ion diffusion based on kinetic theory and the electrodynamic traveling wave potential. The model developed for this work is an accurate depiction of a second-generation commercial traveling wave instrument. Three ion systems (cocaine, MDMA, and amphetamine) whose reduced mobility values have previously been measured in different drift gases are represented in the simulation model. The simulation results presented here provide a fundamental understanding of the separation mechanism in traveling wave, which is characterized by three regions of ion motion: (1) ions surfing on a single wave, (2) ions exhibiting intermittent roll-over onto subsequent waves, and (3) ions experiencing a steady state roll-over which repeats every few wave cycles. These regions of ion motion are accessed through changes in the gas pressure, wave amplitude, and wave velocity. Resolving power values extracted from simulated arrival times suggest that momentum transfer in helium gas is generally insufficient to access regions (2) and (3) where ion mobility separations occur. Ion mobility separations by traveling wave are predicted to be effectual for both nitrogen and argon, with slightly lower resolving power values observed for argon as a result of band-broadening due to collisional scattering. For the simulation conditions studied here, the resolving power in traveling wave plateaus between regions (2) and (3), with further increases in wave velocity contributing only minor improvements in separations.

Numerical simulation of kinetic demixing and decomposition in a LaCoO3-δ oxygen membrane under an oxygen potential gradient

DEFF Research Database (Denmark)

Ta, Na; Chen, Ming; Zhang, Lijun

2018-01-01

A composition- and temperature-dependent mobility database of all ionic species in the LaCoO3-δ phase was developed and combined with a La-Co-O thermodynamic database to simulate kinetic demixing and partial decomposition in LaCoO3-δ oxygen membranes operated under a 0.0001/0.21 bar oxygen partial...... pressure difference at 1073 K for 1 year. Formation of La2O3, Co3O4 and CoO phases across the membrane is predicted. The kinetic demixing process can be divided into two stages, namely, establishment of the oxygen potential gradient (fast) and demixing of the cations (slow); the former is controlled...... by the mobility of oxygen ions, and the latter is determined by the higher mobility of Co ions as compared to the La ion in the ABO3-type perovskite. A drift motion of both oxide surfaces towards the high PO2 side occurs with the movement of cations....

CHEMSIMUL: A simulator for chemical kinetics

DEFF Research Database (Denmark)

Kirkegaard, P.; Bjergbakke, E.

1999-01-01

CHEMSIMUL is a computer program system for numerical simulation of chemical reaction systems. It can be used for modeling complex kinetics in many contexts, in particular radiolytic processes. It contains a translator module and a module for solving theresulting coupled nonlinear ordinary...

Numerical Simulation of Ion Transport in a Nano-Electrospray Ion Source at Atmospheric Pressure

Science.gov (United States)

Wang, Wei; Bajic, Steve; John, Benzi; Emerson, David R.

2018-03-01

Understanding ion transport properties from the ion source to the mass spectrometer (MS) is essential for optimizing device performance. Numerical simulation helps in understanding of ion transport properties and, furthermore, facilitates instrument design. In contrast to previously reported numerical studies, ion transport simulations in a continuous injection mode whilst considering realistic space-charge effects have been carried out. The flow field was solved using Reynolds-averaged Navier-Stokes (RANS) equations, and a particle-in-cell (PIC) method was applied to solve a time-dependent electric field with local charge density. A series of ion transport simulations were carried out at different cone gas flow rates, ion source currents, and capillary voltages. A force evaluation analysis reveals that the electric force, the drag force, and the Brownian force are the three dominant forces acting on the ions. Both the experimental and simulation results indicate that cone gas flow rates of ≤250 slph (standard liter per hour) are important for high ion transmission efficiency, as higher cone gas flow rates reduce the ion signal significantly. The simulation results also show that the ion transmission efficiency reduces exponentially with an increased ion source current. Additionally, the ion loss due to space-charge effects has been found to be predominant at a higher ion source current, a lower capillary voltage, and a stronger cone gas counterflow. The interaction of the ion driving force, ion opposing force, and ion dispersion is discussed to illustrate ion transport mechanism in the ion source at atmospheric pressure. [Figure not available: see fulltext.

Kinetic effects in the propagation of ion-acoustic negative solitons in plasmas with negative ions

International Nuclear Information System (INIS)

Roberto, M.

1986-12-01

The existence of ion-acoustic negative (rarefactive) solitons in plasmas was experimentally verified and explained by means of the Korteweg-de Vries equation, obtained from a fluid model. The experimental results obtained in a double-plasma machine of the Institute for Space Research, however, have provided values of Mach number larger than predicted by this simple model. In order to improve the analysis of the phenomenon, Kinetic effects resultant from the occurrence of reflected electrons and trapped ions in the soliton potential were considered, using the theory of Sagdeev potential. For the description of the negative ion dynamics the fluid model treatment was preserved. It was verified that the effects of the finite temperature and trapping of the positive ions modify the results predicted by the simple KdV model in such a way that the Mach number is reduced as the ion temperature increases. It was shown that reflection of electrons is consistent with the large experimental values of Mach number. (Author) [pt

Coupled ion temperature gradient and trapped electron mode to electron temperature gradient mode gyrokinetic simulations

International Nuclear Information System (INIS)

Waltz, R. E.; Candy, J.; Fahey, M.

2007-01-01

Electron temperature gradient (ETG) transport is conventionally defined as the electron energy transport at high wave number (high-k) where ions are adiabatic and there can be no ion energy or plasma transport. Previous gyrokinetic simulations have assumed adiabatic ions (ETG-ai) and work on the small electron gyroradius scale. However such ETG-ai simulations with trapped electrons often do not have well behaved nonlinear saturation unless fully kinetic ions (ki) and proper ion scale zonal flow modes are included. Electron energy transport is separated into ETG-ki at high-k and ion temperature gradient-trapped electron mode (ITG/TEM) at low-k. Expensive (more computer-intensive), high-resolution, large-ion-scale flux-tube simulations coupling ITG/TEM and ETG-ki turbulence are presented. These require a high effective Reynolds number R≡[k(max)/k(min)] 2 =μ 2 , where μ=[ρ si /ρ si ] is the ratio of ion to electron gyroradii. Compute times scale faster than μ 3 . By comparing the coupled expensive simulations with (1) much cheaper (less compute-intensive), uncoupled, high-resolution, small, flux-tube ETG-ki and with (2) uncoupled low-resolution, large, flux-tube ITG/TEM simulations, and also by artificially turning ''off'' the low-k or high-k drives, it appears that ITG/TEM and ETG-ki transport are not strongly coupled so long as ETG-ki can access some nonadiabatic ion scale zonal flows and both high-k and low-k are linearly unstable. However expensive coupled simulations are required for physically accurate k-spectra of the transport and turbulence. Simulations with μ≥30 appear to represent the physical range μ>40. ETG-ki transport measured in ion gyro-Bohm units is weakly dependent on μ. For the mid-radius core tokamak plasma parameters studied, ETG-ki is about 10% of the electron energy transport, which in turn is about 30% of the total energy transport (with negligible ExB shear). However at large ExB shear sufficient to quench the low-k ITG

Computer simulation of structural modifications induced by highly energetic ions in uranium dioxide

Energy Technology Data Exchange (ETDEWEB)

Sasajima, Y., E-mail: sasajima@mx.ibaraki.ac.jp [Department of Materials Science and Engineering, Faculty of Engineering, Ibaraki University, 4-12-1 Nakanarusawa, Hitachi 316-8511 (Japan); Frontier Research Center for Applied Atomic Sciences, Ibaraki University, Shirakata 162-4, Tokai 319-1106 (Japan); Osada, T. [Graduate School of Science and Engineering, Ibaraki University, 4-12-1 Nakanarusawa, Hitachi 316-8511 (Japan); Ishikawa, N. [Japan Atomic Energy Agency (JAEA), Shirakata Shirane 2-4, Tokai 319-1195 (Japan); Iwase, A. [Department of Materials Science, Osaka Prefecture University, Gakuen-cho 1-1, Sakai 599-8531 (Japan)

2013-11-01

The structural modification caused by the high-energy-ion irradiation of single-crystalline uranium dioxide was simulated by the molecular dynamics method. As the initial condition, high kinetic energy was supplied to the individual atoms within a cylindrical region of nanometer-order radius located in the center of the specimen. The potential proposed by Basak et al. [C.B. Basak, A.K. Sengupta, H.S. Kamath, J. Alloys Compd. 360 (2003) 210–216] was utilized to calculate interaction between atoms. The supplied kinetic energy was first spent to change the crystal structure into an amorphous one within a short period of about 0.3 ps, then it dissipated in the specimen. The amorphous track radius R{sub a} was determined as a function of the effective stopping power gS{sub e}, i.e., the kinetic energy of atoms per unit length created by ion irradiation (S{sub e}: electronic stopping power, g: energy transfer ratio from stopping power to lattice vibration energy). It was found that the relationship between R{sub a} and gS{sub e} follows the relation R{sub a}{sup 2}=aln(gS{sub e})+b. Compared to the case of Si and β-cristobalite single crystals, it was harder to produce amorphous track because of the long range interaction between U atoms.

Simulating discrete models of pattern formation by ion beam sputtering

International Nuclear Information System (INIS)

Hartmann, Alexander K; Kree, Reiner; Yasseri, Taha

2009-01-01

A class of simple, (2+1)-dimensional, discrete models is reviewed, which allow us to study the evolution of surface patterns on solid substrates during ion beam sputtering (IBS). The models are based on the same assumptions about the erosion process as the existing continuum theories. Several distinct physical mechanisms of surface diffusion are added, which allow us to study the interplay of erosion-driven and diffusion-driven pattern formation. We present results from our own work on evolution scenarios of ripple patterns, especially for longer timescales, where nonlinear effects become important. Furthermore we review kinetic phase diagrams, both with and without sample rotation, which depict the systematic dependence of surface patterns on the shape of energy depositing collision cascades after ion impact. Finally, we discuss some results from more recent work on surface diffusion with Ehrlich-Schwoebel barriers as the driving force for pattern formation during IBS and on Monte Carlo simulations of IBS with codeposition of surfactant atoms.

On kinetics and mechanism of' furfural oxidation by ions of heterovalent metals

International Nuclear Information System (INIS)

Krupenskij, V.I.

1983-01-01

Real constants of rate of furfural oxidation by Cu 2+ , Fe 3+ , Ce 4+ , Ag + , Hg 2+ 2 ions are determined, other kinetic and activation parameters of reactions are calculated, constants of stability and other thermodynamic characteristics of furfural complex with cations-oxidizers are found. Schemes of furfural transformations at one- and two-electron oxidation by ions of variable-valency metals are suggested

Improving the signal-to-noise ratio in mass and ion kinetic energy spectrometers

International Nuclear Information System (INIS)

Brenton, A.G.; Beynon, J.H.; Morgan, R.P.

1979-01-01

The signal-to-noise ratio in mass and ion kinetic energy spectrometers is limited by noise generated from the presence of scattered ions and neutrals. Methods of eliminating this are illustrated with reference to the ZAB-2F instrument manufactured by VG-Micromass Ltd. It is estimated that after the modifications the instrument is capable, on a routine basis, of measuring peaks corresponding to the arrival of ions at a rate of the order of 1 ion s -1 . (Auth.)

Molecular Dynamics Simulations of Kinetic Models for Chiral Dominance in Soft Condensed Matter

DEFF Research Database (Denmark)

Toxvaerd, Søren

2001-01-01

Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality......Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality...

Kinetic studies of uranyl ion adsorption on acrylonitrile (AN)/polyethylene glycol (PEG) interpenetrating networks (IPN)

International Nuclear Information System (INIS)

Aycik, G.A.; Gurellier, R.

2004-01-01

Full text: The kinetics of the adsorption of uranyl ions on amidoximated acrylonitrile (AN)/ polyethylene glycol (PEG) interpenetrating network (IPNs) from aqueous solutions was studied as a function of time and temperature. The IPNs were prepared by irradiation initiated gamma polymerisation using Co-60 gamma source. Adsorption capacities were performed for definite uranyl ion concentrations of 1x10 -2 M and at four different temperatures as 290K, 298K, 308K and 318K by gamma spectrometer. Adsorption time was increased from zero to 48 hours. The results indicate that adsorption capacity increases linearly with increasing temperature. Temperature and agitation hardly influence equilibrium and kinetics and decreasing of temperature results in a slightly greater time to reach equilibrium. The adsorption of uranyl ions has been studied in a multi step mechanism processes thus comparing chemical sorption and diffusion sorption processes. The experimental data was analysed using various kinetic models to determine the best-fit equation for the adsorption mechanisms. However, it was shown that all models, in general according to the reaction time and uranyl ion concentration in the solution, could describe the adsorption of uranyl ion onto amidoximated IPN, the adsorption kinetics was best described by zeroth order and intraparticle diffusion model whereas that of in increasing time by pseudo first and pseudo second order response respectively. External-intraparticle diffusion and zeroth order process in the IPN structure is proposed as a mass transfer mechanism and the results indicate a diffusion-controlled process. The Mean Activation Energy Of Uranyl Ions Adsorption Was Found As 4,1 Kj/Mole By Using Arrhenius Equation. The Rate Constant, The Equilibrium Adsorption Capacity And The Initial Adsorption Rate Were Calculated For All Models At Each Temperature. Kinetic Parameters Of All Models And The Normalized Standard Deviations Between The Measured And Predicted

Kinetic energy of ions produced with first-, second-, and multi-shot femtosecond laser ablation on a solid surface

International Nuclear Information System (INIS)

Kobayashi, Tohru; Kato, Toshiyuki; Kurata-Nishimura, Mizuki; Matsuo, Yukari; Kawai, Jun; Motobayashi, Tohru; Hayashizaki, Yoshihide

2007-01-01

We report that the kinetic energy of samarium (Sm) atom and Sm + ion produced by femtosecond laser ablation of solid samarium is strongly dependent on the number of ablation laser shots in the range from 1 to 10. By ablating the fresh surface (i.e. 1st shot), we find the kinetic energy of both Sm and Sm + ion to be the largest (24 and 250 eV, respectively). Almost 10 times larger kinetic energy of Sm + ion than that of Sm clearly indicates the contribution of Coulomb explosion in the acceleration process. From the second shot, kinetic energies of Sm and Sm + ion are lower than those of the first shot and almost constant (ca. 12 and 80 eV, respectively). This behaviour suggests the change in the nature of the solid surface after femtosecond laser ablation, which can be explained by the amorphization of ablated sample surface reported in recent studies

Simulation of tungsten erosion and transport near the divertor plate during ELMs by a kinetic method

Energy Technology Data Exchange (ETDEWEB)

Sun, Zhenyue; Sang, Chaofeng; Hu, Wanpeng; Du, Hailong; Wang, Dezhen, E-mail: wangdez@dlut.edu.cn

2016-11-01

Highlights: • A kinetic method is used to simulate tungsten erosion and transport during ELMs. • The erosion of tungsten plate by different species (deuterium and carbon ions) is shown. • The charge states of sputtered tungsten particles are given statistically. - Abstract: Tungsten (W) is fore seen as one of the most important candidates of the plasma-facing materials (PFM) for future fusion devices, due to its beneficial properties. However, the high-Z characteristic makes it a potential contamination to the core plasma. Divertor is the main component that directly contacts the plasma, therefore, it is very important to understand the erosion of W divertor plate and the corresponding transport of the eroded wall impurity, especially during edge localized modes (ELMs). In this work, a one-dimension-in-space and three-dimensions-in-velocity particle-in-cell code (EPPIC1D) is used to simulate the erosion of W divertor plate, and the transport of eroded W impurity near the divertor plate is studied by a Monte Carlo code. Benefiting from the kinetic simulation, energy/particle flux to the target could be calculated accurately, and the erosion of W plate by different species is simulated during ELMs. The trajectories and distributions of eroded W impurity particles are demonstrated, which shows us a basic idea of how these impurity particles are generated and transported. It is found that C{sup 3+} plays a dominated role on the erosion of W divertor plate during ELMs even when its concentration is low. Both W atoms and ions distribute mainly near the divertor plate, indicating only a very small fraction of W impurity particles could escape from divertor region and penetrate into the core plasma.

Linear and nonlinear physics of the magnetoacoustic cyclotron instability of fusion-born ions in relation to ion cyclotron emission

Energy Technology Data Exchange (ETDEWEB)

Carbajal, L., E-mail: L.Carbajal-Gomez@warwick.ac.uk; Cook, J. W. S. [Centre for Fusion, Space and Astrophysics, Department of Physics, The University of Warwick, Coventry CV4 7AL (United Kingdom); Dendy, R. O. [EURATOM/CCFE Fusion Association, Culham Science Centre, Abingdon OX14 3DB, Oxfordshire (United Kingdom); Centre for Fusion, Space and Astrophysics, Department of Physics, The University of Warwick, Coventry CV4 7AL (United Kingdom); Chapman, S. C. [Centre for Fusion, Space and Astrophysics, Department of Physics, The University of Warwick, Coventry CV4 7AL (United Kingdom); Department of Mathematics and Statistics, University of Tromsø, N-9037, Tromsø (Norway); Max Planck Institute for the Physics of Complex Systems, D-01187, Dresden (Germany)

2014-01-15

The magnetoacoustic cyclotron instability (MCI) probably underlies observations of ion cyclotron emission (ICE) from energetic ion populations in tokamak plasmas, including fusion-born alpha-particles in JET and TFTR [Dendy et al., Nucl. Fusion 35, 1733 (1995)]. ICE is a potential diagnostic for lost alpha-particles in ITER; furthermore, the MCI is representative of a class of collective instabilities, which may result in the partial channelling of the free energy of energetic ions into radiation, and away from collisional heating of the plasma. Deep understanding of the MCI is thus of substantial practical interest for fusion, and the hybrid approximation for the plasma, where ions are treated as particles and electrons as a neutralising massless fluid, offers an attractive way forward. The hybrid simulations presented here access MCI physics that arises on timescales longer than can be addressed by fully kinetic particle-in-cell simulations and by analytical linear theory, which the present simulations largely corroborate. Our results go further than previous studies by entering into the nonlinear stage of the MCI, which shows novel features. These include stronger drive at low cyclotron harmonics, the re-energisation of the alpha-particle population, self-modulation of the phase shift between the electrostatic and electromagnetic components, and coupling between low and high frequency modes of the excited electromagnetic field.

Kinetic Energy from Supernova Feedback in High-resolution Galaxy Simulations

Science.gov (United States)

Simpson, Christine M.; Bryan, Greg L.; Hummels, Cameron; Ostriker, Jeremiah P.

2015-08-01

We describe a new method for adding a prescribed amount of kinetic energy to simulated gas modeled on a cartesian grid by directly altering grid cells’ mass and velocity in a distributed fashion. The method is explored in the context of supernova (SN) feedback in high-resolution (˜10 pc) hydrodynamic simulations of galaxy formation. Resolution dependence is a primary consideration in our application of the method, and simulations of isolated explosions (performed at different resolutions) motivate a resolution-dependent scaling for the injected fraction of kinetic energy that we apply in cosmological simulations of a 109 M⊙ dwarf halo. We find that in high-density media (≳50 cm-3) with coarse resolution (≳4 pc per cell), results are sensitive to the initial kinetic energy fraction due to early and rapid cooling. In our galaxy simulations, the deposition of small amounts of SN energy in kinetic form (as little as 1%) has a dramatic impact on the evolution of the system, resulting in an order-of-magnitude suppression of stellar mass. The overall behavior of the galaxy in the two highest resolution simulations we perform appears to converge. We discuss the resulting distribution of stellar metallicities, an observable sensitive to galactic wind properties, and find that while the new method demonstrates increased agreement with observed systems, significant discrepancies remain, likely due to simplistic assumptions that neglect contributions from SNe Ia and stellar winds.

Developing models for simulation of pinched-beam dynamics in heavy ion fusion. Revision 1

International Nuclear Information System (INIS)

Boyd, J.K.; Mark, J.W.K.; Sharp, W.M.; Yu, S.S.

1984-01-01

For heavy-ion fusion energy applications, Mark and Yu have derived hydrodynamic models for numerical simulation of energetic pinched-beams including self-pinches and external-current pinches. These pinched-beams are applicable to beam propagation in fusion chambers and to the US High Temperature Experiment. The closure of the Mark-Yu model is obtained with adiabatic assumptions mathematically analogous to those of Chew, Goldberger, and Low for MHD. Features of this hydrodynamic beam model are compared with a kinetic treatment

Kinetic Alfven wave with density variation and loss-cone distribution function of multi-ions in PSBL region

Science.gov (United States)

Tamrakar, Radha; Varma, P.; Tiwari, M. S.

2018-05-01

Kinetic Alfven wave (KAW) generation due to variation of loss-cone index J and density of multi-ions (H+, He+ and O+) in the plasma sheet boundary layer region (PSBL) is investigated. Kinetic approach is used to derive dispersion relation of wave using Vlasov equation. Variation of frequency with respect to wide range of k⊥ρi (where k⊥ is wave vector across the magnetic field, ρi is gyroradius of ions and i denotes H+, He+ and O+ ions) is analyzed. It is found that each ion gyroradius and number density shows different effect on wave generation with varying width of loss-cone. KAW is generated with multi-ions (H+, He+ and O+) over wide regime for J=1 and shows dissimilar effect for J=2. Frequency is reduced with increasing density of gyrating He+ and O+ ions. Wave frequency is obtained within the reported range which strongly supports generation of kinetic Alfven waves. A sudden drop of frequency is also observed for H+ and He+ ion which may be due to heavy penetration of these ions through the loss-cone. The parameters of PSBL region are used for numerical calculation. The application of these results are in understanding the effect of gyrating multi-ions in transfer of energy and Poynting flux losses from PSBL region towards ionosphere and also describing the generation of aurora.

Fluid simulation of tokamak ion temperature gradient turbulence with zonal flow closure model

Energy Technology Data Exchange (ETDEWEB)

Yamagishi, Osamu, E-mail: yamagisi@nifs.ac.jp; Sugama, Hideo [National Institute for Fusion Science, Toki, Gifu 509-5292 (Japan)

2016-03-15

Nonlinear fluid simulation of turbulence driven by ion temperature gradient modes in the tokamak fluxtube configuration is performed by combining two different closure models. One model is a gyrofluid model by Beer and Hammett [Phys. Plasmas 3, 4046 (1996)], and the other is a closure model to reproduce the kinetic zonal flow response [Sugama et al., Phys. Plasmas 14, 022502 (2007)]. By including the zonal flow closure, generation of zonal flows, significant reduction in energy transport, reproduction of the gyrokinetic transport level, and nonlinear upshift on the critical value of gradient scale length are observed.

Fluid simulation of tokamak ion temperature gradient turbulence with zonal flow closure model

Science.gov (United States)

Yamagishi, Osamu; Sugama, Hideo

2016-03-01

Nonlinear fluid simulation of turbulence driven by ion temperature gradient modes in the tokamak fluxtube configuration is performed by combining two different closure models. One model is a gyrofluid model by Beer and Hammett [Phys. Plasmas 3, 4046 (1996)], and the other is a closure model to reproduce the kinetic zonal flow response [Sugama et al., Phys. Plasmas 14, 022502 (2007)]. By including the zonal flow closure, generation of zonal flows, significant reduction in energy transport, reproduction of the gyrokinetic transport level, and nonlinear upshift on the critical value of gradient scale length are observed.

A hybrid gyrokinetic ion and isothermal electron fluid code for astrophysical plasma

Science.gov (United States)

Kawazura, Y.; Barnes, M.

2018-05-01

This paper describes a new code for simulating astrophysical plasmas that solves a hybrid model composed of gyrokinetic ions (GKI) and an isothermal electron fluid (ITEF) Schekochihin et al. (2009) [9]. This model captures ion kinetic effects that are important near the ion gyro-radius scale while electron kinetic effects are ordered out by an electron-ion mass ratio expansion. The code is developed by incorporating the ITEF approximation into AstroGK, an Eulerian δf gyrokinetics code specialized to a slab geometry Numata et al. (2010) [41]. The new code treats the linear terms in the ITEF equations implicitly while the nonlinear terms are treated explicitly. We show linear and nonlinear benchmark tests to prove the validity and applicability of the simulation code. Since the fast electron timescale is eliminated by the mass ratio expansion, the Courant-Friedrichs-Lewy condition is much less restrictive than in full gyrokinetic codes; the present hybrid code runs ∼ 2√{mi /me } ∼ 100 times faster than AstroGK with a single ion species and kinetic electrons where mi /me is the ion-electron mass ratio. The improvement of the computational time makes it feasible to execute ion scale gyrokinetic simulations with a high velocity space resolution and to run multiple simulations to determine the dependence of turbulent dynamics on parameters such as electron-ion temperature ratio and plasma beta.

Kinetic modeling of particle dynamics in H{sup −} negative ion sources (invited)

Energy Technology Data Exchange (ETDEWEB)

Hatayama, A., E-mail: akh@ppl.appi.keio.ac.jp; Shibata, T.; Nishioka, S.; Ohta, M.; Yasumoto, M.; Nishida, K.; Yamamoto, T. [Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama, 223-8522 (Japan); Miyamoto, K. [Naruto University of Education, 748 Nakashima, Takashima, Naruto-cho, Naruto-shi, Tokushima 772-8502 (Japan); Fukano, A. [Monozukuri Department, Tokyo Metropolitan College of Industrial Technology, Shinagawa, Tokyo 140-0011 (Japan); Mizuno, T. [Department of Management Science, College of Engineering, Tamagawa University, Machida, Tokyo 194-8610 (Japan)

2014-02-15

Progress in the kinetic modeling of particle dynamics in H{sup −} negative ion source plasmas and their comparisons with experiments are reviewed, and discussed with some new results. Main focus is placed on the following two topics, which are important for the research and development of large negative ion sources and high power H{sup −} ion beams: (i) Effects of non-equilibrium features of EEDF (electron energy distribution function) on H{sup −} production, and (ii) extraction physics of H{sup −} ions and beam optics.

Kinetics of Cu (II) separation by ion flotation techniques, in cells with flexible spargers

International Nuclear Information System (INIS)

Reyes, M.; Tavera, F. J.; Escudero, R.; Patino, F.; Salinas, E.; Rivera, I.

2010-01-01

This research studies and experimentally determines the kinetic parameters and effect of modifying the hydrodynamics and chemical conditions of the air-liquid dispersions during the Cu (II) extraction by ion flotation techniques in cells with porous spargers. Results show that the elimination of Cu (II) from solution can be carried out by ion flotation in one stage, obtaining efficiencies of 68% and 56% for the flat and cylindrical sparger respectively with a xanthate concentration of 0,02 g/l. In multistage systems five cells, recoveries over 92 % were achieved for both sparger geometries. The behavior of the flotation apparent kinetic constant is linear to the parameters that characterize dispersion (Jg, eg y Db), until a point is achieved where the process instability makes the system inoperable. The results show that removing base metal ions by ion flotation is strongly affected by the following factors: collector concentration [C], Jg, eg, Db, Jl and Sb. (Author) 20 refs

Kinetic Monte Carlo simulation of nanoparticle film formation via nanocolloid drying

Science.gov (United States)

Kameya, Yuki

2017-06-01

A kinetic Monte Carlo simulation of nanoparticle film formation via nanocolloid drying is presented. The proposed two-dimensional model addresses the dynamics of nanoparticles in the vertical plane of a drying nanocolloid film. The gas-liquid interface movement due to solvent evaporation was controlled by a time-dependent chemical potential, and the resultant particle dynamics including Brownian diffusion and aggregate growth were calculated. Simulations were performed at various Peclet numbers defined based on the rate ratio of solvent evaporation and nanoparticle diffusion. At high Peclet numbers, nanoparticles accumulated at the top layer of the liquid film and eventually formed a skin layer, causing the formation of a particulate film with a densely packed structure. At low Peclet numbers, enhanced particle diffusion led to significant particle aggregation in the bulk colloid, and the resulting film structure became highly porous. The simulated results showed some typical characteristics of a drying nanocolloid that had been reported experimentally. Finally, the potential of the model as well as the remaining challenges are discussed.

Contributions to the study of positive ion kinetics in gases

International Nuclear Information System (INIS)

Popescu, A.

1978-01-01

Extensive studies on cesium ion kinetics in cesium and cesium-noble gas mixtures were performed. The obtained data are correlated with the measured parameters of the thermionic diodes. The mobility of atomic and molecular cesium ions at low electric fields, including zero electric field, in cesium and cesium krypton mixtures were measured using the time of flight method and a special thermionic ion detector. The atomic ion conversion into molecular ions is theoretically considered in the diffusion equation of the charged particles and the obtained analytical relation is in good agreement with the experimental cesium measured data. The reaction rate of the ion conversion in cesium is considered from these measurements. Measurements on the diffused plasma through the anode (provided with holes) of the cesium thermionic diode supply data on the anode sheath, the ratio of electronic and ionic current, electron temperature and the nature of the cesium ions (atomic or molecular) for various modes of the low voltage arc discharge. The obtained data have been used for the optimization of the thermionic diode parameters, as well as for the development of a new type of device for the detection of impurities in the air. (author)

Numerical simulations of gas mixing effect in electron cyclotron resonance ion sources

Directory of Open Access Journals (Sweden)

V. Mironov

2017-01-01

Full Text Available The particle-in-cell Monte Carlo collisions code nam-ecris is used to simulate the electron cyclotron resonance ion source (ECRIS plasma sustained in a mixture of Kr with O_{2}, N_{2}, Ar, Ne, and He. The model assumes that ions are electrostatically confined in the ECR zone by a dip in the plasma potential. A gain in the extracted krypton ion currents is seen for the highest charge states; the gain is maximized when oxygen is used as a mixing gas. The special feature of oxygen is that most of the singly charged oxygen ions are produced after the dissociative ionization of oxygen molecules with a large kinetic energy release of around 5 eV per ion. The increased loss rate of energetic lowly charged ions of the mixing element requires a building up of the retarding potential barrier close to the ECR surface to equilibrate electron and ion losses out of the plasma. In the mixed plasmas, the barrier value is large (∼1  V compared to pure Kr plasma (∼0.01  V, with longer confinement times of krypton ions and with much higher ion temperatures. The temperature of the krypton ions is increased because of extra heating by the energetic oxygen ions and a longer time of ion confinement. In calculations, a drop of the highly charged ion currents of lighter elements is observed when adding small fluxes of krypton into the source. This drop is caused by the accumulation of the krypton ions inside plasma, which decreases the electron and ion confinement times.

Collaborative Research: A Model of Partially Ionized Plasma Flows with Kinetic Treatment of Neutral Atoms and Nonthermal Ions

International Nuclear Information System (INIS)

Pogorelov, Nikolai; Zhang, Ming

2016-01-01

as a separate fluid. Our numerical simulations have demonstrated that pickup ions play a major role in the interaction of the solar wind and (partially ionized) interstellar medium plasmas. Our teams have investigated the stability of the surface (the heliopause) that separates the solar wind from the local interstellar medium, the transport of galactic cosmic rays, the properties of the heliotail flow, and modifications to the bow wave in front of the heliopause due to charge exchange between the neutral H atoms born in the solar wind and interstellar ions. Modeling results have been validated against observational data, such as obtained by the Interstellar Boundary Explorer (IBEX), and made it possible to shed light on the structure of energetic neutral atom maps created by this spacecraft.. We have also demonstrated that charge-exchange modulated heliosphere is a source of anisotropy of the multi-TeV cosmic ray flux observed in a number of Earth-bound air shower experiments. Newly developed codes are implemented within a Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS), a publicly available code being developed by our team for over 12 years. MS-FLUKSS scales well up to 160,000 computing cores and has been ported on major supercomputers in the country. Efficient parallelization and data choreography in the continuum simulation modules are provided by Chombo, an adaptive mesh refinement framework managed by Phillip Colella's team at LBNL. We have implemented in-house, hybrid (MPI+OpenMP) parallelization of the kinetic modules that solve the Boltzmann equation with a Monte Carlo method. Currently, the kinetic modules are being rewritten to take advantage of the modern CPU-GPU supercomputer architecture. The scope of the project allowed us to enhance plasma research and education in such broad, multidisciplinary field as physics of partially ionized plasma and its application to space physics and fusion science. Besides the impact on the modeling of complex

Collaborative Research: A Model of Partially Ionized Plasma Flows with Kinetic Treatment of Neutral Atoms and Nonthermal Ions

Energy Technology Data Exchange (ETDEWEB)

Pogorelov, Nikolai [Univ. of Alabama, Huntsville, AL (United States); Zhang, Ming [Florida Inst. of Technology, Melbourne, FL (United States)

2016-07-31

, or as a separate fluid. Our numerical simulations have demonstrated that pickup ions play a major role in the interaction of the solar wind and (partially ionized) interstellar medium plasmas. Our teams have investigated the stability of the surface (the heliopause) that separates the solar wind from the local interstellar medium, the transport of galactic cosmic rays, the properties of the heliotail flow, and modifications to the bow wave in front of the heliopause due to charge exchange between the neutral H atoms born in the solar wind and interstellar ions. Modeling results have been validated against observational data, such as obtained by the Interstellar Boundary Explorer (IBEX), and made it possible to shed light on the structure of energetic neutral atom maps created by this spacecraft.. We have also demonstrated that charge-exchange modulated heliosphere is a source of anisotropy of the multi-TeV cosmic ray flux observed in a number of Earth-bound air shower experiments. Newly developed codes are implemented within a Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS), a publicly available code being developed by our team for over 12 years. MS-FLUKSS scales well up to 160,000 computing cores and has been ported on major supercomputers in the country. Efficient parallelization and data choreography in the continuum simulation modules are provided by Chombo, an adaptive mesh refinement framework managed by Phillip Colella's team at LBNL. We have implemented in-house, hybrid (MPI+OpenMP) parallelization of the kinetic modules that solve the Boltzmann equation with a Monte Carlo method. Currently, the kinetic modules are being rewritten to take advantage of the modern CPU-GPU supercomputer architecture. The scope of the project allowed us to enhance plasma research and education in such broad, multidisciplinary field as physics of partially ionized plasma and its application to space physics and fusion science. Besides the impact on the modeling of

Collaborative Research: A Model of Partially Ionized Plasma Flows with Kinetic Treatment of Neutral Atoms and Nonthermal Ions

Energy Technology Data Exchange (ETDEWEB)

Pogorelov, Nikolai [Univ. of Alabama, Huntsville, AL (United States). Dept. of Space Science. Center for Space Plasma and; Zhang, Ming [Florida Inst. of Technology, Melbourne, FL (United States). Physics and Space Sciences Dept.; Borovikov, Sergey [Univ. of Alabama, Huntsville, AL (United States). Dept. of Space Science. Center for Space Plasma and Aeronomic Research; Heerikhuisen, Jacob [Univ. of Alabama, Huntsville, AL (United States). Dept. of Space Science. Center for Space Plasma and Aeronomic Research; Zank, Gary [Univ. of Alabama, Huntsville, AL (United States). Dept. of Space Science. Center for Space Plasma and Aeronomic Research; Gamayunov, Konstantin [Florida Inst. of Technology, Melbourne, FL (United States). Physics and Space Sciences Dept.; Colella, Phillip [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

2016-07-31

as a separate fluid. Our numerical simulations have demonstrated that pickup ions play a major role in the interaction of the solar wind and (partially ionized) interstellar medium plasmas. Our teams have investigated the stability of the surface (the heliopause) that separates the solar wind from the local interstellar medium, the transport of galactic cosmic rays, the properties of the heliotail flow, and modifications to the bow wave in front of the heliopause due to charge exchange between the neutral H atoms born in the solar wind and interstellar ions. Modeling results have been validated against observational data, such as obtained by the Interstellar Boundary Explorer (IBEX), and made it possible to shed light on the structure of energetic neutral atom maps created by this spacecraft.. We have also demonstrated that charge-exchange modulated heliosphere is a source of anisotropy of the multi-TeV cosmic ray flux observed in a number of Earth-bound air shower experiments. Newly developed codes are implemented within a Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS), a publicly available code being developed by our team for over 12 years. MS-FLUKSS scales well up to 160,000 computing cores and has been ported on major supercomputers in the country. Efficient parallelization and data choreography in the continuum simulation modules are provided by Chombo, an adaptive mesh refinement framework managed by Phillip Colella’s team at LBNL. We have implemented in-house, hybrid (MPI+OpenMP) parallelization of the kinetic modules that solve the Boltzmann equation with a Monte Carlo method. Currently, the kinetic modules are being rewritten to take advantage of the modern CPU-GPU supercomputer architecture. The scope of the project allowed us to enhance plasma research and education in such broad, multidis- ciplinary field as physics of partially ionized plasma and its application to space physics and fusion science. Besides the impact on the modeling of complex

Biosorption of lead ions on biosorbent prepared from plumb shells (spondias mombin): kinetics and equilibrium studies

International Nuclear Information System (INIS)

Adeogen, A.I.; Bello, O.S.; Adeboye, M.D.

2010-01-01

Plumb shell was used to prepare an adsorbent for biosorption of lead ions in aqueous solution at 25 degree C. The adsorption capacity of the adsorbent at equilibrium was found to increase from 2.8 to 49.0 mg/g with an increase in the initial lead ion concentration from 50 to 200 mg/L. Using the equilibrium and kinetics studies, isotherm of the lead ions on the biosorbent was determined and correlated with common isotherm equations. The equilibrium data for lead ion adsorption fitted well into the Freundlich equation, with a value of 0.76 (R2 = 0.9), with distribution coefficient of 4.90. The biosorption of lead ions on the adsorbent from plumb shells could best be described by the pseudo-second-order equation. The kinetic parameters of this best-fit model were calculated and discussed. (author)

Ion exchange kinetics of alkaline earths on Zr(IV) arsenosilicate cation exchanger

International Nuclear Information System (INIS)

Varshney, K.G.; Agrawal, S.; Varshney, K.

1984-01-01

A new approach based on the Nernst-Planck equations was applied to study the ion exchange kinetics for the exchange reactions of Mg(II), Ca(II), Sr(II) and Ba(II) with H + -ions at various temperatures on the zirconium(IV) arsenosilicate phase. Under the conditions of particle diffusion, the rate of exchange was found to be independent of the metal ion concentration at and above 0.1 M in aqueous medium. Energy and entropy of activation were determined and found to vary linearly with the ionic radii and mobilities of alkaline earths, a unique feature observed for an inorganic ion exchanger. The results are useful for predicting the ion exchange processes occurring on the surface of an inorganic material of the type studied. (author)

Molecular dynamics simulations of ion range profiles for heavy ions in light targets

Energy Technology Data Exchange (ETDEWEB)

Lan, C. [Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996 (United States); State Key Laboratory of Nuclear Physics and Technology, Peking University, 100871 (China); Xue, J.M. [State Key Laboratory of Nuclear Physics and Technology, Peking University, 100871 (China); Zhang, Y., E-mail: Zhangy1@ornl.gov [Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Morris, J.R. [Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Zhu, Z. [Pacific Northwest National Laboratory, Richland, WA 99352 (United States); Gao, Y.; Wang, Y.G.; Yan, S. [State Key Laboratory of Nuclear Physics and Technology, Peking University, 100871 (China); Weber, W.J. [Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States)

2012-09-01

The determination of stopping powers for slow heavy ions in targets containing light elements is important to accurately describe ion-solid interactions, evaluate ion irradiation effects and predict ion ranges for device fabrication and nuclear applications. Recently, discrepancies of up to 40% between the experimental results and SRIM (Stopping and Range of Ions in Matter) predictions of ion ranges for heavy ions with medium and low energies (<{approx}25 keV/nucleon) in light elemental targets have been reported. The longer experimental ion ranges indicate that the stopping powers used in the SRIM code are overestimated. Here, a molecular dynamics simulation scheme is developed to calculate the ion ranges of heavy ions in light elemental targets. Electronic stopping powers generated from both a reciprocity approach and the SRIM code are used to investigate the influence of electronic stopping on ion range profiles. The ion range profiles for Au and Pb ions in SiC and Er ions in Si, with energies between 20 and 5250 keV, are simulated. The simulation results show that the depth profiles of implanted ions are deeper and in better agreement with the experiments when using the electronic stopping power values derived from the reciprocity approach. These results indicate that the origin of the discrepancy in ion ranges between experimental results and SRIM predictions in the low energy region may be an overestimation of the electronic stopping powers used in SRIM.

Kinetic Simulations of Type II Radio Burst Emission Processes

Science.gov (United States)

Ganse, U.; Spanier, F. A.; Vainio, R. O.

2011-12-01

The fundamental emission process of Type II Radio Bursts has been under discussion for many decades. While analytic deliberations point to three wave interaction as the source for fundamental and harmonic radio emissions, sparse in-situ observational data and high computational demands for kinetic simulations have not allowed for a definite conclusion to be reached. A popular model puts the radio emission into the foreshock region of a coronal mass ejection's shock front, where shock drift acceleration can create eletrcon beam populations in the otherwise quiescent foreshock plasma. Beam-driven instabilities are then assumed to create waves, forming the starting point of three wave interaction processes. Using our kinetic particle-in-cell code, we have studied a number of emission scenarios based on electron beam populations in a CME foreshock, with focus on wave-interaction microphysics on kinetic scales. The self-consistent, fully kinetic simulations with completely physical mass-ratio show fundamental and harmonic emission of transverse electromagnetic waves and allow for detailled statistical analysis of all contributing wavemodes and their couplings.

Comparative study on ion-isotopic exchange reaction kinetics by application of tracer technique

International Nuclear Information System (INIS)

Lokhande, R.S.; Singare, P.U.

2007-01-01

The radioactive isotopes 131 I and 82 Br were used to trace the ion-isotopic exchange reactions using industrial grade ion exchange resins Amberlite IRA-400. The experiments were performed to understand the effect of temperature and concentration of ionic solution on kinetics of exchange reactions. Both the exchange reactions were greatly influenced by rise in temperature, which result in higher percentage of ions exchanged. For bromide ion-isotopic exchange reactions, the calculated values of specific reaction rate/min -1 , and amount of ions exchanged/mmol were obtained higher than that for iodide ion-isotopic exchange reactions under identical experimental conditions. The observed variation in the results for two ion-isotopic exchange reactions was due to the difference in the ionic size of bromide and iodide ions. (orig.)

Effects of heavy ion temperature on low-frequency kinetic Alfven waves

International Nuclear Information System (INIS)

Yang, L.; Wu, D. J.

2011-01-01

Heavy ion-electron (or proton) temperature ratio varies in a wide range in the solar and space environment. In this paper, proton and heavy ion temperatures are included in a three-fluid plasma model. For the specified parameters, low-frequency (<< heavy ion gyrofrequency) kinetic Alfven waves (KAWs) with sub- and super-Alfvenic speeds are found to coexist in the same plasma environment. Our results show that the temperature ratio of heavy ions to electrons can considerably affect the dispersion, propagation, and electromagnetic polarizations of the KAWs. In particular, the temperature ratio can increase the ratio of parallel to perpendicular electric fields and the normalized electric to magnetic field ratio, the variations of which are greatly different in regions with a high heavy ion temperature and with a low one. The results may help to understand the physical mechanism of some energization processes of heavy ions in the solar and space plasma environment. Effects of the ratio of electron thermal to Alfven speeds and the heavy ion abundance on these parameters are also discussed.

Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations.

Science.gov (United States)

Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai

2018-06-13

An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.

Kinetic particle simulation study of parallel heat transport in scrape-off layer plasmas over a wide range of collisionalities

International Nuclear Information System (INIS)

Froese, Aaron; Takizuka, Tomonori; Yagi, Masatoshi

2010-01-01

Fluid models are not generally applicable to fusion edge plasmas without external provision of kinetic factors: closure parameters and boundary conditions inside the sheath region. We explain the PARASOL-1D simulation, a particle-in-cell code with a binary collision Monte-Carlo model, and use it to determine four kinetic factors commonly needed in fluid codes. These are the electron and ion heat flux limiting factors, α e and α i , the ion adiabatic index, γ A , and the electron and ion temperature anisotropy, T ‖ /T ⊥ . We survey these factors over a wide range of collisionalities and find that, as predicted, the conductive heat flux is accurately described by the Spitzer-Härm expression in the collisional limit and asymptotes to a constant value in the collisionless limit. However, unique behavior occurs in the weakly collisional regime when the ratio of the mean free path to connection length is 0.1 < λ mfp /L ‖ < 10, when the SOL is between the conduction- and sheath-limited regimes. We find that α e can peak, becoming larger than the collisionless limit, γ A is less than unity, and only the ions are anisotropic. The effects of electron energy radiation and Langevin heating are explored. Finally, the strong deviations of the energy distribution function from Maxwellian in the weakly collisional and collisionless regimes are explained. (author)

Simulation of ion implantation for ULSI technology

International Nuclear Information System (INIS)

Hoessinger, A.

2000-07-01

In modern semiconductor technology ion implantation has turned out to be the most important technique to introduce dopant atoms into semiconducting materials. The major advantage of the ion implantation technique is the high controllability and reproducibility of the process parameters influencing the doping distributions. Furthermore, very shallow doping profiles can be formed, which are a prerequisite for ULSI (ultra large scale integration) technology. Since it is mainly ion implantation which determines the distribution of the dopants and thereby the electrical properties of the semiconductor devices highly accurate simulation methods for ion implantation processes are required to be able to predict and optimize the behavior of integrated circuits. In recent years successively shrinking device dimensions and new design concepts have shown the necessity of a full three-dimensional treatment of simulation problems, e.g. the simulation of MOS transistors with narrow gates, or vertical transistors. Three-dimensional simulations obviously require large computation times and a lot of memory. Therefore, it is a waste of computational resources if a three-dimensional simulation would be applied to all applications. Several problems, like the buried layer or the well formation of an MOS transistor can be analyzed as accurate by simpler two-dimensional or even one-dimensional simulations. Since it should be easy to switch the dimension of the simulation without recalibrating a simulator, it is not desirable to use different simulators, which eventually use different models, for the simulation of one-dimensional, two-dimensional and three-dimensional problems. The goal of this work was to further improve a Monte-Carlo ion implantation simulator developed over the last fifteen years within the scope of several PhD theses. As part of this work several new models and methods have been developed and implemented to improve the accuracy and the efficiency of the simulator, in

Isothermal crystallization kinetics in simulated high-level nuclear waste glass

International Nuclear Information System (INIS)

Vienna, J.D.; Hrma, P.; Smith, D.E.

1997-01-01

Crystallization kinetics of a simulated high-level waste (HLW) glass were measured and modelled. Kinetics of acmite growth in the standard HW39-4 glass were measured using the isothermal method. A time-temperature-transformation (TTT) diagram was generated from these data. Classical glass-crystal transformation kinetic models were empirically applied to the crystallization data. These models adequately describe the kinetics of crystallization in complex HLW glasses (i.e., RSquared = 0.908). An approach to measurement, fitting, and use of TTT diagrams for prediction of crystallinity in a HLW glass canister is proposed

Kinetic simulation of neutron production in a deuterium z-pinch

International Nuclear Information System (INIS)

Mostrom, C.; Stygar, William A.; Thoma, Carsten; Welch, Dale Robert; Clark, R.E.; Leeper, Ramon Joe; Rose, David V.

2010-01-01

We have found computationally that, at sufficiently high currents, half of the neutrons produced by a deuterium z pinch are thermonuclear in origin. Early experiments below 1-MA current found that essentially all of the neutrons produced by a deuterium pinch are not thermonuclear, but are initiated by an instability that creates beam-target neutrons. Many subsequent authors have supported this result while others have claimed that pinch neutrons are thermonuclear. To resolve this issue, we have conducted fully kinetic, collisional, and electromagnetic simulations of the complete time evolution of a deuterium pinch. We find that at 1-MA pinch currents, most of the neutrons are, indeed, beam-target in origin. At much higher current, half of the neutrons are thermonuclear and half are beam-target driven by instabilities that produce a power law fall off in the ion energy distribution function at large energy. The implications for fusion energy production with such pinches are discussed.

Kinetic electron emission from metal surfaces induced by impact of slow ions

Czech Academy of Sciences Publication Activity Database

Šroubek, Zdeněk; Lorinčík, Jan

-, č. 625 (2014), s. 7-9 ISSN 0039-6028 R&D Projects: GA MŠk(CZ) ME10086 Institutional support: RVO:67985882 Keywords : Ion induced kinetic electron emission * Electronic excitation Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.925, year: 2014

Hybrid (Vlasov-Fluid) simulation of ion-acoustic soliton chain formation and validity of Korteweg de-Vries model

Energy Technology Data Exchange (ETDEWEB)

Aminmansoor, F.; Abbasi, H., E-mail: abbasi@aut.ac.ir [Faculty of Energy Engineering and Physics, Amirkabir University of Technology, P.O. Box 15875-4413, Tehran (Iran, Islamic Republic of)

2015-08-15

The present paper is devoted to simulation of nonlinear disintegration of a localized perturbation into ion-acoustic solitons train in a plasma with hot electrons and cold ions. A Gaussian initial perturbation is used to model the localized perturbation. For this purpose, first, we reduce fluid system of equations to a Korteweg de-Vries equation by the following well-known assumptions. (i) On the ion-acoustic evolution time-scale, the electron velocity distribution function (EVDF) is assumed to be stationary. (ii) The calculation is restricted to small amplitude cases. Next, in order to generalize the model to finite amplitudes cases, the evolution of EVDF is included. To this end, a hybrid code is designed to simulate the case, in which electrons dynamics is governed by Vlasov equation, while cold ions dynamics is, like before, studied by the fluid equations. A comparison between the two models shows that although the fluid model is capable of demonstrating the general features of the process, to have a better insight into the relevant physics resulting from the evolution of EVDF, the use of kinetic treatment is of great importance.

Simulation study on ion extraction from ECR ion sources

International Nuclear Information System (INIS)

Fu, S.; Kitagawa, A.; Yamada, S.

1993-07-01

In order to study beam optics of NIRS-ECR ion source used in HIMAC, EGUN code has been modified to make it capable of modeling ion extraction from a plasma. Two versions of the modified code are worked out with two different methods in which 1-D and 2-D sheath theories are used respectively. Convergence problem of the strong nonlinear self-consistent equations is investigated. Simulations on NIRS-ECR ion source and HYPER-ECR ion source (in INS, Univ. of Tokyo) are presented in this paper, exhibiting an agreement with the experimental results. Some preliminary suggestions on the upgrading the extraction systems of these sources are also proposed. (author)

Simulation study on ion extraction from ECR ion sources

Energy Technology Data Exchange (ETDEWEB)

Fu, S.; Kitagawa, A.; Yamada, S.

1993-07-01

In order to study beam optics of NIRS-ECR ion source used in HIMAC, EGUN code has been modified to make it capable of modeling ion extraction from a plasma. Two versions of the modified code are worked out with two different methods in which 1-D and 2-D sheath theories are used respectively. Convergence problem of the strong nonlinear self-consistent equations is investigated. Simulations on NIRS-ECR ion source and HYPER-ECR ion source (in INS, Univ. of Tokyo) are presented in this paper, exhibiting an agreement with the experimental results. Some preliminary suggestions on the upgrading the extraction systems of these sources are also proposed. (author).

Mechanistic study of manganese-substituted glycerol dehydrogenase using a kinetic and thermodynamic analysis.

Science.gov (United States)

Fang, Baishan; Niu, Jin; Ren, Hong; Guo, Yingxia; Wang, Shizhen

2014-01-01

Mechanistic insights regarding the activity enhancement of dehydrogenase by metal ion substitution were investigated by a simple method using a kinetic and thermodynamic analysis. By profiling the binding energy of both the substrate and product, the metal ion's role in catalysis enhancement was revealed. Glycerol dehydrogenase (GDH) from Klebsiella pneumoniae sp., which demonstrated an improvement in activity by the substitution of a zinc ion with a manganese ion, was used as a model for the mechanistic study of metal ion substitution. A kinetic model based on an ordered Bi-Bi mechanism was proposed considering the noncompetitive product inhibition of dihydroxyacetone (DHA) and the competitive product inhibition of NADH. By obtaining preliminary kinetic parameters of substrate and product inhibition, the number of estimated parameters was reduced from 10 to 4 for a nonlinear regression-based kinetic parameter estimation. The simulated values of time-concentration curves fit the experimental values well, with an average relative error of 11.5% and 12.7% for Mn-GDH and GDH, respectively. A comparison of the binding energy of enzyme ternary complex for Mn-GDH and GDH derived from kinetic parameters indicated that metal ion substitution accelerated the release of dioxyacetone. The metal ion's role in catalysis enhancement was explicated.

Mechanistic study of manganese-substituted glycerol dehydrogenase using a kinetic and thermodynamic analysis.

Directory of Open Access Journals (Sweden)

Baishan Fang

Full Text Available Mechanistic insights regarding the activity enhancement of dehydrogenase by metal ion substitution were investigated by a simple method using a kinetic and thermodynamic analysis. By profiling the binding energy of both the substrate and product, the metal ion's role in catalysis enhancement was revealed. Glycerol dehydrogenase (GDH from Klebsiella pneumoniae sp., which demonstrated an improvement in activity by the substitution of a zinc ion with a manganese ion, was used as a model for the mechanistic study of metal ion substitution. A kinetic model based on an ordered Bi-Bi mechanism was proposed considering the noncompetitive product inhibition of dihydroxyacetone (DHA and the competitive product inhibition of NADH. By obtaining preliminary kinetic parameters of substrate and product inhibition, the number of estimated parameters was reduced from 10 to 4 for a nonlinear regression-based kinetic parameter estimation. The simulated values of time-concentration curves fit the experimental values well, with an average relative error of 11.5% and 12.7% for Mn-GDH and GDH, respectively. A comparison of the binding energy of enzyme ternary complex for Mn-GDH and GDH derived from kinetic parameters indicated that metal ion substitution accelerated the release of dioxyacetone. The metal ion's role in catalysis enhancement was explicated.

High Time-Resolved Kinetic Temperatures of Solar Wind Minor Ions Measured with SOHO/CELIAS/CTOF

Science.gov (United States)

Janitzek, N. P.; Berger, L.; Drews, C.; Wimmer-Schweingruber, R. F.

2017-12-01

Solar wind heavy ions with an atomic number Z > 2 are referred to as minor ions since they represent a fraction of less than one percent of all solar wind ions. They can be therefore regarded as test particles, only reacting to but not driving the dynamics of the solar wind plasma, which makes them a unique diagnostic tool for plasma wave phenomena both in the solar atmosphere and the extended heliosphere. In the past, several studies have investigated the kinetic temperatures of minor ions, but due to low counting statistics these studies are based on ion velocity distribution functions (VDFs) recorded over time periods of several hours. The Charge Time-Of-Flight (CTOF) mass spectrometer as part of the Charge, ELement and Isotope Analysis System (CELIAS) onboard the SOlar and Heliospheric Observatory (SOHO) provides solar wind heavy ion 1D radial VDFs with excellent charge state separation, an unprecedented cadence of 5 minutes and very high counting statistics, exceeding similar state-of-the-art instruments by a factor of ten. In our study, based on CTOF measurements at Langrangian point L1 between DOY 150 and DOY 220 in 1996, we investigate systematically the influence of the VDF time resolution on the derived kinetic temperatures for solar wind silicon and iron ions. The selected ion set spans a wide range of mass-per-charge from 3 amu/e heavy ions with ion-cyclotron waves.

3D hybrid simulation of the Titan's plasma environment

Science.gov (United States)

Lipatov, Alexander; Sittler, Edward, Jr.; Hartle, Richard

2007-11-01

Titan plays an important role as a simulation laboratory for multiscale kinetic plasma processes which are key processes in space and laboratory plasmas. A development of multiscale combined numerical methods allows us to use more realistic plasma models at Titan. In this report, we describe a Particle-Ion--Fluid-Ion--Fluid--Electron method of kinetic ion-neutral simulation code. This method takes into account charge-exchange and photoionization processes. The model of atmosphere of Titan was based on a paper by Sittler, Hartle, Vinas et al., [2005]. The background ions H^+, O^+ and pickup ions H2^+, CH4^+ and N2^+ are described in a kinetic approximation, where the electrons are approximated as a fluid. In this report we study the coupling between background ions and pickup ions on the multiple space scales determined by the ion gyroradiis. The first results of such a simulation of the dynamics of ions near Titan are discussed in this report and compared with recent measurements made by the Cassini Plasma Spectrometer (CAPS, [Hartle, Sittler et al., 2006]). E C Sittler Jr., R E Hartle, A F Vinas, R E Johnson, H T Smith and I Mueller-Wodarg, J. Geophys. Res., 110, A09302, 2005.R E Hartle, E C Sittler, F M Neubauer, R E Johnson, et al., Planet. Space Sci., 54, 1211, 2006.

H$^{-}$ ion source for CERN's Linac4 accelerator: simulation, experimental validation and optimization of the hydrogen plasma

CERN Document Server

Mattei, Stefano; Lettry, Jacques

2017-07-25

Linac4 is the new negative hydrogen ion (H$^-$) linear accelerator of the European Organization for Nuclear Research (CERN). Its ion source operates on the principle of Radio-Frequency Inductively Coupled Plasma (RF-ICP) and it is required to provide 50~mA of H$^-$ beam in pulses of 600~$\\mu$s with a repetition rate up to 2 Hz and within an RMS emittance of 0.25~$\\pi$~mm~mrad in order to fullfil the requirements of the accelerator. This thesis is dedicated to the characterization of the hydrogen plasma in the Linac4 H$^-$ ion source. We have developed a Particle-In-Cell Monte Carlo Collision (PIC-MCC) code to simulate the RF-ICP heating mechanism and performed measurements to benchmark the fraction of the simulation outputs that can be experimentally accessed. The code solves self-consistently the interaction between the electromagnetic field generated by the RF coil and the resulting plasma response, including a kinetic description of charged and neutral species. A fully-implicit implementation allowed to si...

3D-full wave and kinetics numerical modelling of electron cyclotron resonance ion sources plasma: steps towards self-consistency

International Nuclear Information System (INIS)

Mascali, D.; Neri, L.; Castro, G.; Celona, L.; Gammino, S.; Torrisi, G.; Sorbello, G.

2015-01-01

Electron Cyclotron Resonance (ECR) ion Sources are the most performing machines for the production of intense beams of multi-charged ions in fundamental science, applied physics and industry. Investigation of plasma dynamics in ECRIS still remains a challenge. A better comprehension of electron heating, ionization and diffusion processes, ion confinement and ion beam formation is mandatory in order to increase ECRIS performances both in terms of output beams currents, charge states, beam quality (emittance minimization, beam halos suppression, etc.). Numerical solution of Vlasov equation via kinetic codes coupled to FEM solvers is ongoing at INFN-LNS, based on a PIC strategy. Preliminary results of the modeling will be shown about wave-plasma interaction and electron-ion confinement: the obtained results are very helpful to better understand the influence of the different parameters (especially RF frequency and power) on the ion beam formation mechanism. The most important clues coming out from the simulations are that although vacuum field RF field distribution (that is a cavity, modal field distribution) is perturbed by the plasma medium, the non-uniformity in the electric field amplitude still persists in the plasma filled cavity. This non-uniformity can be correlated with non-uniform plasma distribution, explaining a number of experimental observations

Kinetic Properties of Solar Wind Silicon and Iron Ions

Science.gov (United States)

Janitzek, N. P.; Berger, L.; Drews, C.; Wimmer-Schweingruber, R. F.

2017-12-01

Heavy ions with atomic numbers Z>2 account for less than one percent of the solar wind ions. However, serving as test particles with differing mass and charge, they provide a unique experimental approach to major questions of solar and fundamental plasma physics such as coronal heating, the origin and acceleration of the solar wind and wave-particle interaction in magnetized plasma. Yet the low relative abundances of the heavy ions pose substantial challenges to the instrumentation measuring these species with reliable statistics and sufficient time resolution. As a consequence the numbers of independent measurements and studies are small. The Charge Time-Of-Flight (CTOF) mass spectrometer as part of the Charge, ELement and Isotope Analysis System (CELIAS) onboard the SOlar and Heliospheric Observatory (SOHO) is a linear time-of-flight mass spectrometer which was operated at Lagrangian point L1 in 1996 for a few months only, before it suffered an instrument failure. Despite its short operation time, the CTOF sensor measured solar wind heavy ions with excellent charge state separation, an unprecedented cadence of 5 minutes and very high counting statistics, exceeding similar state-of-the-art instruments by a factor of ten. In contrast to earlier CTOF studies which were based on reduced onboard post-processed data, in our current studies we use raw Pulse Height Analysis (PHA) data providing a significantly increased mass, mass-per-charge and velocity resolution. Focussing on silicon and iron ion measurements, we present an overview of our findings on (1) short time behavior of heavy ion 1D radial velocity distribution functions, (2) differential streaming between heavy ions and solar wind bulk protons, (3) kinetic temperatures of heavy ions. Finally, we compare the CTOF results with measurements of the Solar Wind Ion Composition Spectrometer (SWICS) instrument onboard the Advanced Composition Explorer (ACE).

Tumour control in ion beam radiotherapy with different ions in the presence of hypoxia: an oxygen enhancement ratio model based on the microdosimetric kinetic model

Science.gov (United States)

Strigari, L.; Torriani, F.; Manganaro, L.; Inaniwa, T.; Dalmasso, F.; Cirio, R.; Attili, A.

2018-03-01

Few attempts have been made to include the oxygen enhancement ratio (OER) in treatment planning for ion beam therapy, and systematic studies to evaluate the impact of hypoxia in treatment with the beam of different ion species are sorely needed. The radiobiological models used to quantify the OER in such studies are mainly based on the dose-averaged LET estimates, and do not explicitly distinguish between the ion species and fractionation schemes. In this study, a new type of OER modelling, based on the microdosimetric kinetic model, taking into account the specificity of the different ions, LET spectra, tissues and fractionation schemes, has been developed. The model has been benchmarked with published in vitro data, HSG, V79 and CHO cells in aerobic and hypoxic conditions, for different ion irradiation. The model has been included in the simulation of treatments for a clinical case (brain tumour) using proton, lithium, helium, carbon and oxygen ion beams. A study of the tumour control probability (TCP) as a function of oxygen partial pressure, dose per fraction and primary ion type has been performed. The modelled OER depends on both the LET and ion type, also showing a decrease for an increased dose per fraction with a slope that depends on the LET and ion type, in good agreement with the experimental data. In the investigated clinical case, a significant increase in TCP has been found upon increasing the ion charge. Higher OER variations as a function of dose per fraction have also been found for low-LET ions (up to 15% varying from 2 to 8 Gy(RBE) for protons). This model could be exploited in the identification of treatment condition optimality in the presence of hypoxia, including fractionation and primary particle selection.

Treatment of simulated odor from RDF plant using ashumale kinetic modelling

International Nuclear Information System (INIS)

Mohd Nahar Othman; Muhd Noor Muhd Yunus; Ku Halim Ku Hamid

2010-01-01

The impact of ambient odour in the vicinity of the Semenyih MSW processing plant, commonly known as RDF plant, can be very negative to the nearby population, causing public restlessness and consequently affecting the business operation and sustain ability of the plant. The precise source of the odour, types, emission level and the meteorological conditions are needed to predict and established the ambient odour level at the perimeter fence of the plant and address it with respect to the ambient standards. To develop the odour gas model for the purpose of treatment is very compulsory because in MSW odour it contain many component of chemical that contribute the smell. Upon modelling using an established package as well as site measurements, the odour level at the perimeter fence of the plant was deduced and found to be marginally high, above the normal ambient level. Based on this issue, a study was made to evaluate the possibility of treating odour using Electron Beam Process. This paper will address and discuss the measurement of ambient concentration of three chemical components of the odour, namely benzene, dimethyl sulfide and trimethyl amine, the dispersion modeling to establish the critical ambient emission level, as well as and kinetic modeling of the treatment process and its experimental validation using a simulated odour. The focus will be made on exploring the use of Ashmuli kinetic modeling to develop correlations between the odour concentrations, odour chemical compositions and electron beam dose with the treatment efficiency, as well as adapting the model for MSW odour controls. (author)

Kinetic Monte Carlo Simulation of Oxygen and Cation Diffusion in Yttria-Stabilized Zirconia

Science.gov (United States)

Good, Brian

2011-01-01

Yttria-stabilized zirconia (YSZ) is of interest to the aerospace community, notably for its application as a thermal barrier coating for turbine engine components. In such an application, diffusion of both oxygen ions and cations is of concern. Oxygen diffusion can lead to deterioration of a coated part, and often necessitates an environmental barrier coating. Cation diffusion in YSZ is much slower than oxygen diffusion. However, such diffusion is a mechanism by which creep takes place, potentially affecting the mechanical integrity and phase stability of the coating. In other applications, the high oxygen diffusivity of YSZ is useful, and makes the material of interest for use as a solid-state electrolyte in fuel cells. The kinetic Monte Carlo (kMC) method offers a number of advantages compared with the more widely known molecular dynamics simulation method. In particular, kMC is much more efficient for the study of processes, such as diffusion, that involve infrequent events. We describe the results of kinetic Monte Carlo computer simulations of oxygen and cation diffusion in YSZ. Using diffusive energy barriers from ab initio calculations and from the literature, we present results on the temperature dependence of oxygen and cation diffusivity, and on the dependence of the diffusivities on yttria concentration and oxygen sublattice vacancy concentration. We also present results of the effect on diffusivity of oxygen vacancies in the vicinity of the barrier cations that determine the oxygen diffusion energy barriers.

Kinetic simulation on collisional bounded plasma

International Nuclear Information System (INIS)

Zhu, S.P.; Sato, Tetsuya; Tomita, Yukihiro; Hatori, Tadatsugu

1998-01-01

A self-consistent kinetic simulation model on collisional bounded plasma is presented. The electric field is given by solving Poisson equation and collisions among particles (including charged particles and neutral particles) are included. The excitation and ionization of neutral particle, and recombination are also contained in the present model. The formation of potential structure near a boundary for a discharge system was used as an application of this model. (author)

Numerical simulation methods for electron and ion optics

International Nuclear Information System (INIS)

Munro, Eric

2011-01-01

This paper summarizes currently used techniques for simulation and computer-aided design in electron and ion beam optics. Topics covered include: field computation, methods for computing optical properties (including Paraxial Rays and Aberration Integrals, Differential Algebra and Direct Ray Tracing), simulation of Coulomb interactions, space charge effects in electron and ion sources, tolerancing, wave optical simulations and optimization. Simulation examples are presented for multipole aberration correctors, Wien filter monochromators, imaging energy filters, magnetic prisms, general curved axis systems and electron mirrors.

Determination of the crystal-melt interface kinetic coefficient from molecular dynamics simulations

International Nuclear Information System (INIS)

Monk, J; Mendelev, M I; Yang, Y; Asta, M; Hoyt, J J; Sun, D Y

2010-01-01

The generation and dissipation of latent heat at the moving solid–liquid boundary during non-equilibrium molecular dynamics (MD) simulations of crystallization can lead to significant underestimations of the interface mobility. In this work we examine the heat flow problem in detail for an embedded atom description of pure Ni and offer strategies to obtain an accurate value of the kinetic coefficient, μ. For free-solidification simulations in which the entire system is thermostated using a Nose–Hoover or velocity rescaling algorithm a non-uniform temperature profile is observed and a peak in the temperature is found at the interface position. It is shown that if the actual interface temperature, rather than the thermostat set point temperature, is used to compute the kinetic coefficient then μ is approximately a factor of 2 larger than previous estimates. In addition, we introduce a layered thermostat method in which several sub-regions, aligned normal to the crystallization direction, are indepently thermostated to a desired undercooling. We show that as the number of thermostats increases (i.e., as the width of each independently thermostated layer decreases) the kinetic coefficient converges to a value consistent with that obtained using a single thermostat and the calculated interface temperature. Also, the kinetic coefficient was determined from an analysis of the equilibrium fluctuations of the solid–liquid interface position. We demonstrate that the kinetic coefficient obtained from the relaxation times of the fluctuation spectrum is equivalent to the two values obtained from free-solidification simulations provided a simple correction is made for the contribution of heat flow controlled interface motion. Finally, a one-dimensional phase field model that captures the effect of thermostats has been developed. The mesoscale model reproduces qualitatively the results from MD simulations and thus allows for an a priori estimate of the accuracy of a

Adsorption Kinetics of Cd(ll and Pb(ll Ions from Aqueous Solutions by Bamboo-Based Activated Charcoal and Bamboo Dust

Directory of Open Access Journals (Sweden)

Stevens Azubuike Odoemelam

2015-01-01

Full Text Available The use of bamboo dust (BD and bamboo-based activated charcoal for adsorption of Pb(ll and Cd(ll ions from aqueous solutions were assessed in this work. The effect of contact time on the uptake of these metal ions was studied in batch process. The adsorption data were correlated with pseudo first-order, pseudo second-order and diffusivity kinetic models. Results show that pseudo second-order kinetic model gave the best description for the adsorption process. Kinetic studies further showed that the adsorption transport mechanism was particle-diffusion controlled for the adsorption process. Results obtained generally showed that lead(ll ions were better adsorbed onto both adsorbents as compared to cadmium(ll. Comparison of sorption capacity for the two adsorbents shows that bamboo-based activated charcoal exhibited better removal for the metal ions than the bamboo dust.

Numerical simulation in material science: principles and applications

International Nuclear Information System (INIS)

Ruste, Jacky

2006-06-01

The objective is here to describe the main simulation techniques currently used in material science. After a presentation of the concepts of modelling and simulation, of their objectives and uses, of the issue of simulation scale, and of means of numeric simulation, the author addresses simulations performed at a nano-scopic scale: 'ab-initio' methods, molecular dynamics, examples of applications of ab-initio methods to energy issues or to the study of surface properties of nano-materials. The next chapter addresses various Monte Carlo methods (Metropolis, atomic kinetics, objects kinetics, transport with the simulation of particle trajectories, generation of random numbers). The next parts address simulations performed at a mesoscopic scale (simulation and microstructure, phase field methods, dynamics of discrete dislocations, homogeneous chemical kinetics) and at a macroscopic scale (medium discretization with the notion of mesh, simulation of structure mechanics and of fluid behaviour). The issues of code coupling and scale coupling are then discussed. The last part proposes an overview of virtual metallurgy and modelling of industrial processes (welding, vacuum arc re-fusion, rolling, forming)

Kinetic Monte Carlo simulation of three-dimensional shape evolution with void formation using Solid-by-Solid model: Application to via and trench filling

International Nuclear Information System (INIS)

Kaneko, Yutaka; Hiwatari, Yasuaki; Ohara, Katsuhiko; Asa, Fujio

2013-01-01

In this paper we present the Kinetic Monte Carlo simulation system for the simulation of three-dimensional shape evolution with void formation as a model for electrodeposition. The basic system is the Solid-by-Solid model which is an extension of the conventional Solid-on-Solid model for crystal growth to include void formation. The advantage of the Solid-by-Solid model is that complex three-dimensional shape evolution accompanying void formation (from point defects to macro voids) can be simulated without the difficulty of treating moving boundaries. This model has been extended to include the solution part in which the migration of ions is simulated by the coarse-grained random walk. A multi-scale method is employed to generate the concentration gradient in the diffusion layer. The extended model is applied to the simulation of via and trench fillings by copper electrodeposition. Three kinds of additives are included: suppressors, accelerators and chloride ions. The mechanism of void formation, effects of additives and their influence on the bottom-up filling are discussed within the framework of this model

Behavior of silver nanoparticles and ions in food simulants and low fat cow milk under migration conditions

DEFF Research Database (Denmark)

Jokar, Maryam; Correia, Manuel; Löschner, Katrin

2018-01-01

, 50% ethanol preserved the AgNPs, while acetic acid induced dissolution of AgNPs. Dissolution of the PEG-AgNPs obeyed pseudo-first-order reaction kinetics. PEG-AgNPs showed similar behavior in low fat cow milk during storage at 4 °C for 5 days as in the corresponding food simulant, 50% ethanol....... Addition of sodium chloride to ultrapure water led to enhanced dissolution. The potential reduction of silver ions to NPs in food simulants, low fat milk and in alkaline conditions in the presence of reducing agents was studied. Based on the obtained results, it is unlikely that AgNPs are formed from Ag...

Computer simulation of damage processes during ion implantation

International Nuclear Information System (INIS)

Kang, H.J.; Shimizu, R.; Saito, T.; Yamakawa, H.

1987-01-01

A new version for the marlowe code, which enables dynamic simulation of damage processes during ion implantation to be performed, has been developed. This simulation code is based on uses of the Ziegler--Biersack--Littmark potential [in Proceedings of the International Engineering Congress on Ion Sources and Ion-Assisted Technology, edited by T. Takagi (Ionic Co., Tokyo, 1983), p. 1861] for elastic scattering and Firsov's equation [O. B. Firsov, Sov. Phys. JETP 61, 1453 (1971)] for electron stopping

Kinetics and thermodynamics of aluminium dissolution in 1.0M sulphuric acid containing chloride ions

Energy Technology Data Exchange (ETDEWEB)

Abdel-Gaber, A.M. [Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321 (Egypt)]. E-mail: ashrafmoustafa@yahoo.com; Abd-El-Nabey, B.A. [Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321 (Egypt); Sidahmed, I.M. [Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321 (Egypt); El-Zayady, A.M. [Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321 (Egypt); Saadawy, M. [Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321 (Egypt)

2006-08-01

The dissolution of aluminium in 1M sulphuric acid solutions containing different chloride ion concentrations (0.01-0.06M) were studied at 25, 30, 35 and 40deg. C using electrochemical impedance spectroscopy (EIS) technique and polarization curves measurements. The kinetic rate equation, under the experimental condition described, was derived and found to verify the following relationship:V=k{sub obs}K{sub 2}C{sub Cl{sup -}}{sup n}1+K{sub 2}C{sub Cl{sup -}}{sup n}where V is the corrosion rate, k{sub obs} and K{sub 2} are the dissolution rate constant of aluminium oxide-chloride complex and the equilibrium constant of chloride ions adsorbed at aluminium oxide surface, respectively. The kinetic and thermodynamic energy parameters were calculated and their values indicate that chloride ions are chemisorbed onto the aluminium oxide surface and the formation of oxide-chloride complex is the rate-determining step.

Heavy metal ion adsorption behavior in nitrogen-doped magnetic carbon nanoparticles: Isotherms and kinetic study

International Nuclear Information System (INIS)

Shin, Keun-Young; Hong, Jin-Yong; Jang, Jyongsik

2011-01-01

Graphical abstract: Display Omitted Research highlights: → The monodisperse and multigram-scale N-MCNPs are fabricated by carbonization of polypyrrole as a carbon precursor. → The synthesized N-MCNPs provide an enhanced adsorption uptake for various heavy metal ions. → The N-MCNPs can be applied to the Langmuir model and pseudo-second-order kinetics. → The iron-impregnated N-MCNPs are reused up to 5 times with no loss of removal efficiency. - Abstract: To clarify the heavy metal adsorption mechanism of nitrogen-doped magnetic carbon nanoparticles (N-MCNPs), adsorption capacity was investigated from the adsorption isotherms, kinetics and thermodynamics points of view. The obtained results showed that the equilibrium adsorption behavior of Cr 3+ ion onto the N-MCNPs can be applied to the Langmuir model and pseudo-second-order kinetics. It indicated that the fabricated N-MCNPs had the homogenous surface for adsorption and all adsorption sites had equal adsorption energies. Furthermore, the adsorption onto N-MCNPs taken place through a chemical process involving the valence forces. According to the thermodynamics, the adsorption process is spontaneous and endothermic in nature which means that the adsorption capacity increases with increasing temperature due to the enhanced mobility of adsorbate molecules. The effects of the solution pH and the species of heavy metal ion on the adsorption uptake were also studied. The synthesized N-MCNPs exhibited an enhanced adsorption capacity for the heavy metal ions due to the high surface area and large amount of nitrogen contents.

Stabilization of kinetic internal kink mode by ion diamagnetic effects

International Nuclear Information System (INIS)

Naitou, H.; Kuramoto, T.; Kobayashi, T.; Yagi, M.; Tokuda, S.; Matsumoto, T.

2000-04-01

Ion diamagnetic effects on the m=1 (poloidal mode number) and n=1 (toroidal mode number) kinetic internal kink mode are studied numerically by the three-field gyro-reduced-MHD code in the cylindrical coordinates, GRM3F-CY. In the derivation of the gryo-reduced-MHD model including the ion diamagnetic effects, finite gyroradius effects of ions are added to the gyrokinetic Poisson equation (quasi-neutral condition) and the convection term of the conservation law of the ion density. It is found that the long wavelength approximation, ksub(perpendicular) ρ ti ti is the thermal ion gyroradius, fails to reproduce the correct dispersion relation; the formulation valid even for ksub(perpendicular) ρ ti >> 1 is necessary. The results of numerical calculation coincide with the theory for |ω *e |+|ω *i | 0 , where the growth rate reduces as the density gradient increases. Here ω *e and ω *i are electron and ion diamagnetic angular frequencies estimated at the rational surface of q=1 (q is a safety factor), respectively, and γ 0 is the growth rate for the uniform density. Very weak instability, however, is observed for |ω *e |+|ω *i | 0 , where the theory predicts the complete stabilization. This residual instability appears since the region with the density gradient is limited in the radial direction and the stabilization by the outgoing drift-wave like mode becomes incomplete. (author)

Modeling and computer simulation of ion beam synthesis of nanostructures

Energy Technology Data Exchange (ETDEWEB)

Strobel, M.

1999-11-01

The following topics were dealt with: ion beam synthesis of nanoclusters, kinetic three dimensional lattice Monte Carlo method, Ostwald ripening, redistribution of implanted impurities, buried layer formation, comparisation to experimental results.

Monte Carlo simulations of secondary electron emission due to ion beam milling

Energy Technology Data Exchange (ETDEWEB)

Mahady, Kyle [Univ. of Tennessee, Knoxville, TN (United States); Tan, Shida [Intel Corp., Santa Clara, CA (United States); Greenzweig, Yuval [Intel Israel Ltd., Haifa (Israel); Livengood, Richard [Intel Corp., Santa Clara, CA (United States); Raveh, Amir [Intel Israel Ltd., Haifa (Israel); Fowlkes, Jason D. [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Rack, Philip [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2017-07-01

We present a Monte Carlo simulation study of secondary electron emission resulting from focused ion beam milling of a copper target. The basis of this study is a simulation code which simulates ion induced excitation and emission of secondary electrons, in addition to simulating focused ion beam sputtering and milling. This combination of features permits the simulation of the interaction between secondary electron emission, and the evolving target geometry as the ion beam sputters material. Previous ion induced SE Monte Carlo simulation methods have been restricted to predefined target geometries, while the dynamic target in the presented simulations makes this study relevant to image formation in ion microscopy, and chemically assisted ion beam etching, where the relationship between sputtering, and its effects on secondary electron emission, is important. We focus on a copper target, and validate our simulation against experimental data for a range of: noble gas ions, ion energies, ion/substrate angles and the energy distribution of the secondary electrons. We then provide a detailed account of the emission of secondary electrons resulting from ion beam milling; we quantify both the evolution of the yield as high aspect ratio valleys are milled, as well as the emission of electrons within these valleys that do not escape the target, but which are important to the secondary electron contribution to chemically assisted ion induced etching.

Preliminary scaling laws for plasma current, ion kinetic temperature, and plasma number density in the NASA Lewis bumpy torus plasma

Science.gov (United States)

Roth, J. R.

1976-01-01

Parametric variation of independent variables which may affect the characteristics of bumpy torus plasma have identified those which have a significant effect on the plasma current, ion kinetic temperature, and plasma number density, and those which do not. Empirical power law correlations of the plasma current, and the ion kinetic temperature and number density were obtained as functions of potential applied to the midplane electrode rings, the background neutral gas pressure, and the magnetic field strength. Additional parameters studied included the type of gas, the polarity of the midplane electrode rings, the mode of plasma operation, and the method of measuring the plasma number density. No significant departures from the scaling laws appear to occur at the highest ion kinetic temperatures or number densities obtained to date.

Spectrophotometric Analysis of the Kinetic of Pd(II Chloride Complex Ions Sorption Process from Diluted Aqua Solutions Using Commercially Available Activated Carbon

Directory of Open Access Journals (Sweden)

Wojnicki M.

2017-12-01

Full Text Available In this paper, results of adsorption kinetic studies of Pd(II chloride complex ions on activated carbon Organosrob 10 CO are presented. Spectorphotometrical method was applied to investigate the process. Kinetic model was proposed, and fundamental thermodynamic parameters were determined. Proposed kinetic model describes well observed phenomenon in the studied range of concentration of Pd(II chloride complex ions as well, as concentration of activated carbon.

Kinetic ion exchange studies in ultramarines by the radioactive tracer method; Etudes cinetiques d'echanges d'ions dans les outremers par la technique des traceurs radioactifs

Energy Technology Data Exchange (ETDEWEB)

May, S; Goenvec, H; Pinte, G [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

1960-07-01

The possibility of ion exchanges in various ultramarines has been studied in the aqueous phase. The kinetics of the exchange reactions is followed by studying the behaviour of a radioactive ion, either in the solution of the exchanging salt or in the ultramarine itself. The sodium in the make-up of the ultramarine, is found to exchange with various ions in solution. The reaction speeds appear to be governed by a diffusion process inside the grains of ultramarine. The diffusion coefficients and the activation energies are determined for the exchanges studied. Several exchange studies were carried out in an organic medium. The kinetics of ion exchange is also investigated in ultramarines from which most of the constituent sulphur has been eliminated. The results obtained in these ultramarines are compared with the exchange kinetics of the same ions in ordinary ultramarine. (author) [French] Nous avons etudie la possibilite d'echanges ioniques dans differents outremers, en phase aqueuse. L'etude cinetique des reactions d'echanges est suivie en etudiant le comportement d'ion radioactif, soit dans la solution du sel echangeant, soit dans l'outremer lui-meme. C'est le sodium de constitution de l'outremer qui s'echange avec differents ions en solution. Les vitesses de reactions semblent etre controlees par un processus de diffusion a l'interieur des grains d'outremer. Les coefficients de diffusion et les energies d'activation sont determines pour les echanges etudies. Quelques etudes sont realisees en milieu organique ou quelques echanges ont ete etudies. La cinetique d'echange d'ions est egalement etudie dans des outremers dans lesquels la majorite du soufre de constitution a ete eliminee. On compare les resultats obtenus dans ces outremers avec les cinetiques d'echanges des memes ions dans l'outremer ordinaire. (auteur)

Determination of triacylglycerol regioisomers using electrospray ionization-quadrupole ion trap mass spectrometry with a kinetic method.

Science.gov (United States)

Leveque, Nathalie L; Acheampong, Akwasi; Heron, Sylvie; Tchapla, Alain

2012-04-13

The kinetic method was applied to differentiate and quantify mixtures of regioisomeric triacylglycerols (TAGs) by generating and mass selecting alkali ion bound metal dimeric clusters with a TAG chosen as reference (ref) and examining their competitive dissociations in a quadrupole ion trap mass spectrometer. This methodology readily distinguished pairs of regioisomers (AAB/ABA) such as LLO/LOL, OOP/OPO and SSP/SPS and consequently distinguished sn-1/sn-3, sn-2 substituents on the glycerol backbone. The dimeric complex ions [ref, Li, TAG((AAB and/or ABA))](+) generated by electrospray ionization mass spectrometry were subjected to collision induced dissociation causing competitive loss of either the neutral TAG reference (ref) leading to [Li(AAB and/or ABA)](+) or the neutral TAG molecule (TAG((AAB and/or ABA))) leading to [ref, Li](+). The ratio of the two competitive dissociation rates, defined by the product ion branching ratio (R(iso)), was related via the kinetic method to the regioisomeric composition of the investigated TAG mixture. In this work, a linear correlation was established between composition of the mixture of each TAG regioisomer and the logarithm of the branching ratio for competitive fragmentation. Depending on the availability of at least one TAG regioisomer as standard, the kinetic method and the standard additions method led to the quantitative analysis of natural TAG mixtures. Copyright © 2012 Elsevier B.V. All rights reserved.

Ion Exchange Kinetics of some Heavy Metals from Aqueous Solutions onto Poly(Acrylic Acid-Acrylo nitrle) Potassium Titanate

International Nuclear Information System (INIS)

El-Shorbagy, M.M.; El-Sadek, A.A.

2012-01-01

Composite inorganic-organic absorbers represent a group of inorganic ion exchangers modified using binding organic materials for preparation of larger size particles heaving higher granular strength. Such modification of originally powdered or microcrystalline inorganic ion exchangers makes their application in peaked beds possible-modified polyacrylonitrile (PAN) has been used as a universal binding polymer for a number of inorganic ion exchangers. The kinetic of ion exchange and sorption capacity of such composite absorbers is not influenced by the binding polymer mentioned above. These composites have been tested for separation and concentration of various contaminants from aqueous solutions. Their high selectivity and sorption efficiency are advantageous for treatment of various industrial waste waters. Removal of natural or artificial and the heavy metals, Pb, Cd and Zn ions. the influence of initial metal ion concentration and ph on metal ion removal has been studied. The process was found to follow a first order rate kinetics. The intra-particle diffusion of ions through pores in the adsorbent was to be the main rate limiting step. The selectivity order towards the ions was Pb(II) > Cd(II) > Zn(II)

Study of kinetics, equilibrium and isotope exchange in ion exchange systems Pt. 4

International Nuclear Information System (INIS)

Stamberg, K.; Plicka, J.; Calibar, J.; Gosman, A.

1985-01-01

The kinetics of ion exchange in the Nasup(+)-Mgsup(2+)-strongly acidic cation exchanger system in a batch stirred reactor was studied. The samples of exchangers OSTION KS (containing DVB in the range of 1.5 - 12%) and AMBERLITE IR 120 for experimental work were used; the concentration of the aqueous nitrate solution was always 0.2M. The Nernst-Planck equation for description of diffusion of ions in a particle was used. The values of diffusion coefficients of magnesium ions in the exchangers and their dependence on the content of DVB were obtained by evaluating the experimental data and using the self-diffusion coefficients of sodium. (author)

Simulation study on ion extraction from electron cyclotron resonance ion sources

Science.gov (United States)

Fu, S.; Kitagawa, A.; Yamada, S.

1994-04-01

In order to study beam optics of NIRS-ECR ion source used in the HIMAC project, the EGUN code has been modified to make it capable of modeling ion extraction from a plasma. Two versions of the modified code are worked out with two different methods in which 1D and 2D sheath theories are used, respectively. Convergence problem of the strong nonlinear self-consistent equations is investigated. Simulations on NIRS-ECR ion source and HYPER-ECR ion source are presented in this paper, exhibiting an agreement with the experiment results.

The molecular dynamics simulation of ion-induced ripple growth

International Nuclear Information System (INIS)

Suele, P.; Heinig, K.-H.

2009-01-01

The wavelength-dependence of ion-sputtering induced growth of repetitive nanostructures, such as ripples has been studied by molecular dynamics (MD) simulations in Si. The early stage of the ion erosion driven development of ripples has been simulated on prepatterned Si stripes with a wavy surface. The time evolution of the height function and amplitude of the sinusoidal surface profile has been followed by simulated ion-sputtering. According to Bradley-Harper (BH) theory, we expect correlation between the wavelength of ripples and the stability of them. However, we find that in the small ripple wavelength (λ) regime BH theory fails to reproduce the results obtained by molecular dynamics. We find that at short wavelengths (λ 35 nm is stabilized in accordance with the available experimental results. According to the simulations, few hundreds of ion impacts in λ long and few nanometers wide Si ripples are sufficient for reaching saturation in surface growth for for λ>35 nm ripples. In another words, ripples in the long wavelength limit seems to be stable against ion-sputtering. A qualitative comparison of our simulation results with recent experimental data on nanopatterning under irradiation is attempted.

Kinetics of the chiral phase transition

Energy Technology Data Exchange (ETDEWEB)

Hees, Hendrik van [Johann-Wolfgang-Goethe-Universitaet Frankfurt, Institut fuer Theoretische Physik, Frankfurt (Germany); Frankfurt Institute for Advanced Studies (FIAS), Frankfurt (Germany); Wesp, Christian; Meistrenko, Alex; Greiner, Carsten [Johann-Wolfgang-Goethe-Universitaet Frankfurt, Institut fuer Theoretische Physik, Frankfurt (Germany)

2016-07-01

We simulate the kinetics of the chiral phase transition in hot and dense strongly interacting matter within a novel kinetic-theory approach. Employing an effective linear σ model for quarks, σ mesons, and pions we treat the quarks within a test-particle ansatz for solving the Boltzmann transport equation and the mesons in terms of classical fields. The decay-recombination processes like σ <-> anti q+q are treated using a kind of wave-particle dualism using the exact conservation of energy and momentum. After demonstrating the correct thermodynamic limit for particles and fields in a ''box calculation'' we apply the simulation to the dynamics of an expanding fireball similar to the medium created in ultrarelativistic heavy-ion collisions.

Following the Ions through a Mass Spectrometer with Atmospheric Pressure Interface: Simulation of Complete Ion Trajectories from Ion Source to Mass Analyzer.

Science.gov (United States)

Zhou, Xiaoyu; Ouyang, Zheng

2016-07-19

Ion trajectory simulation is an important and useful tool in instrumentation development for mass spectrometry. Accurate simulation of the ion motion through the mass spectrometer with atmospheric pressure ionization source has been extremely challenging, due to the complexity in gas hydrodynamic flow field across a wide pressure range as well as the computational burden. In this study, we developed a method of generating the gas flow field for an entire mass spectrometer with an atmospheric pressure interface. In combination with the electric force, for the first time simulation of ion trajectories from an atmospheric pressure ion source to a mass analyzer in vacuum has been enabled. A stage-by-stage ion repopulation method has also been implemented for the simulation, which helped to avoid an intolerable computational burden for simulations at high pressure regions while it allowed statistically meaningful results obtained for the mass analyzer. It has been demonstrated to be suitable to identify a joint point for combining the high and low pressure fields solved individually. Experimental characterization has also been done to validate the new method for simulation. Good agreement was obtained between simulated and experimental results for ion transfer though an atmospheric pressure interface with a curtain gas.

GYSELA, a full-f global gyrokinetic Semi-Lagrangian code for ITG turbulence simulations

International Nuclear Information System (INIS)

Grandgirard, V.; Sarazin, Y.; Garbet, X.; Dif-Pradalier, G.; Ghendrih, Ph.; Crouseilles, N.; Latu, G.; Sonnendruecker, E.; Besse, N.; Bertrand, P.

2006-01-01

This work addresses non-linear global gyrokinetic simulations of ion temperature gradient (ITG) driven turbulence with the GYSELA code. The particularity of GYSELA code is to use a fixed grid with a Semi-Lagrangian (SL) scheme and this for the entire distribution function. The 4D non-linear drift-kinetic version of the code already showns the interest of such a SL method which exhibits good properties of energy conservation in non-linear regime as well as an accurate description of fine spatial scales. The code has been upgrated to run 5D simulations of toroidal ITG turbulence. Linear benchmarks and non-linear first results prove that semi-lagrangian codes can be a credible alternative for gyrokinetic simulations

Numerical simulation of plasma processes driven by transverse ion heating

Science.gov (United States)

Singh, Nagendra; Chan, C. B.

1993-01-01

The plasma processes driven by transverse ion heating in a diverging flux tube are investigated with numerical simulation. The heating is found to drive a host of plasma processes, in addition to the well-known phenomenon of ion conics. The downward electric field near the reverse shock generates a doublestreaming situation consisting of two upflowing ion populations with different average flow velocities. The electric field in the reverse shock region is modulated by the ion-ion instability driven by the multistreaming ions. The oscillating fields in this region have the possibility of heating electrons. These results from the simulations are compared with results from a previous study based on a hydrodynamical model. Effects of spatial resolutions provided by simulations on the evolution of the plasma are discussed.

Numerical simulation of heavy ion charge generation and collection dynamics

International Nuclear Information System (INIS)

Dussault, H.; Howard, J.W. Jr.; Block, R.C.; Stapor, W.J.; Knudson, A.R.

1993-01-01

This paper describes a complete simulation approach to investigating the physics of heavy-ion charge generation and collection during a single event transient in a PN diode. The simulations explore the effects of different ion track models, applied biases, background dopings, and LET on the transient responses of a PN diode. The simulation results show that ion track structure and charge collection via diffusion-dominated processes play important roles in determining device transient responses. The simulations show no evidence of rapid charge collection in excess of that deposited in the device depletion region in typical funneling time frames (i.e., by time to peak current or in less than 500 ps). Further, the simulations clearly show that the device transient responses are not simple functions of the ion's incident LET. The simulation results imply that future studies and experiments should consider the effects of ion track structure in addition to LET and extend transient charge collection times to insure that reported charge collection efficiencies include diffusion-dominated collection processes

Adsorption kinetic parameters of Fe3+ and Ni2+ ions by gyrolite

Directory of Open Access Journals (Sweden)

Kestutis Baltakys

2015-03-01

Full Text Available In this work the adsorption kinetic parameters for Fe3+ and Ni2+ ions by gyrolite are presented. Additionally, the adsoption mechanism was described by using pseudo first order and pseudo second order  equations. It was determined that the adsorption capacity of gyrolite and intrusion of heavy metals ions in its structure depends on reaction time and the pH value of adsorptive. It was observed that the incorporation of Fe3+ ions occurs more intensive than Ni2+ ions. It was found that in the acidic solution the intrusion of Fe3+ ions into gyrolite structure proceeds by two types of chemical reaction mechanisms: substitution and addition. Meanwhile, nickel ions were participated only in substitution reaction: gyrolite-Ca0 + Mex+ ↔ gyrolite-Me0 + Ca2+. It was observed that the pseudo second order model fit well for iron and nickel ions adsorption mechanism. It was estimated that the adsorption reactions are not reversible process and the crystal structure of gyrolite is stable. Moreover, synthetic adsorbent and the products of sorption were characterized by XRD, STA and FT-IR methods.DOI: http://dx.doi.org/10.5755/j01.ms.21.1.5735

Linear and nonlinear kinetic-stability studies in tokamaks

International Nuclear Information System (INIS)

Tang, W.M.; Chance, M.S.; Chen, L.; Krommes, J.A.; Lee, W.W.; Rewoldt, G.

1982-09-01

This paper presents results of theoretical investigations on important linear kinetic properties of low frequency instabilities in toroidal systems and on nonlinear processes which could significantly influence their impact on anomalous transport. Analytical and numerical methods and also particle simulations have been employed to carry out these studies. In particular, the following subjects are considered: (1) linear stability analysis of kinetic instabilities for realistic tokamak equilibria and the application of such calculations to the PDX and PLT tokamak experiments including the influence of a hot beam-ion component; (2) determination of nonlinearly saturated, statistically steady states of three interacting drift modes; and (3) gyrokinetic particle simulation of drift instabilities

Object kinetic Monte Carlo model for neutron and ion irradiation in tungsten: Impact of transmutation and carbon impurities

Science.gov (United States)

Castin, N.; Bonny, G.; Bakaev, A.; Ortiz, C. J.; Sand, A. E.; Terentyev, D.

2018-03-01

We upgrade our object kinetic Monte Carlo (OKMC) model, aimed at describing the microstructural evolution in tungsten (W) under neutron and ion irradiation. Two main improvements are proposed based on recently published atomistic data: (a) interstitial carbon impurities, and their interaction with radiation-induced defects (point defect clusters and loops), are more accurately parameterized thanks to ab initio findings; (b) W transmutation to rhenium (Re) upon neutron irradiation, impacting the diffusivity of radiation defects, is included, also relying on recent atomistic data. These essential amendments highly improve the portability of our OKMC model, providing a description for the formation of SIA-type loops under different irradiation conditions. The model is applied to simulate neutron and ion irradiation in pure W samples, in a wide range of fluxes and temperatures. We demonstrate that it performs a realistic prediction of the population of TEM-visible voids and loops, as compared to experimental evidence. The impact of the transmutation of W to Re, and of carbon trapping, is assessed.

Vlasov simulations of kinetic Alfvén waves at proton kinetic scales

Energy Technology Data Exchange (ETDEWEB)

Vásconez, C. L. [Dipartimento di Fisica, Università della Calabria, I-87036 Cosenza (Italy); Observatorio Astronómico de Quito, Escuela Politécnica Nacional, Quito (Ecuador); Valentini, F.; Veltri, P. [Dipartimento di Fisica, Università della Calabria, I-87036 Cosenza (Italy); Camporeale, E. [Centrum Wiskunde and Informatica, Amsterdam (Netherlands)

2014-11-15

Kinetic Alfvén waves represent an important subject in space plasma physics, since they are thought to play a crucial role in the development of the turbulent energy cascade in the solar wind plasma at short wavelengths (of the order of the proton gyro radius ρ{sub p} and/or inertial length d{sub p} and beyond). A full understanding of the physical mechanisms which govern the kinetic plasma dynamics at these scales can provide important clues on the problem of the turbulent dissipation and heating in collisionless systems. In this paper, hybrid Vlasov-Maxwell simulations are employed to analyze in detail the features of the kinetic Alfvén waves at proton kinetic scales, in typical conditions of the solar wind environment (proton plasma beta β{sub p} = 1). In particular, linear and nonlinear regimes of propagation of these fluctuations have been investigated in a single-wave situation, focusing on the physical processes of collisionless Landau damping and wave-particle resonant interaction. Interestingly, since for wavelengths close to d{sub p} and β{sub p} ≃ 1 (for which ρ{sub p} ≃ d{sub p}) the kinetic Alfvén waves have small phase speed compared to the proton thermal velocity, wave-particle interaction processes produce significant deformations in the core of the particle velocity distribution, appearing as phase space vortices and resulting in flat-top velocity profiles. Moreover, as the Eulerian hybrid Vlasov-Maxwell algorithm allows for a clean almost noise-free description of the velocity space, three-dimensional plots of the proton velocity distribution help to emphasize how the plasma departs from the Maxwellian configuration of thermodynamic equilibrium due to nonlinear kinetic effects.

Kinetic study of group IV nanoparticles ion beam synthesized in SiO{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Bonafos, C. E-mail: bonafos@cemes.fr; Colombeau, B.; Altibelli, A.; Carrada, M.; Ben Assayag, G.; Garrido, B.; Lopez, M.; Perez-Rodriguez, A.; Morante, J.R.; Claverie, A

2001-05-01

Most studies concerning group IV (Si, Ge) ion beam synthesized nanocrystals in SiO{sub 2} have shown that a link exists between the observed physical properties and the characteristics of the 'populations' of nanoparticles (size-distribution, density, volume fraction). The aim of this paper is to study the influence of the initial supersaturation and annealing conditions on these characteristics. For this, experimental methods have been developed, that allow accurate statistical studies. Different transmission electron microscopy (TEM) imaging conditions have been tested and the most adequate ones have been identified for each system. An original method for the measurement of the density of precipitates embedded in an amorphous matrix has been developed and tested for Ge precipitates in SiO{sub 2} and has permitted to evidence a conservative Ostwald ripening during annealing. The kinetic behavior of Si nanoparticles has also been studied by coupling TEM measurements and 'atomistic' simulations. During annealing, the growth of these nanoparticles is very slow but their size significantly increases when increasing the initial Si excess. Simulations are in perfect agreement with experiment when taking into account interaction effects between particles.

Corrosion kinetics of 316L stainless steel bipolar plate with chromiumcarbide coating in simulated PEMFC cathodic environment

Directory of Open Access Journals (Sweden)

N.B. Huang

Full Text Available Stainless steel with chromium carbide coating is an ideal candidate for bipolar plates. However, the coating still cannot resist the corrosion of a proton exchange membrane fuel cell (PEMFC environment. In this work, the corrosion kinetics of 316L stainless steel with chromium carbide is investigated in simulated PEMFC cathodic environment by combining electrochemical tests with morphology and microstructure analysis. SEM results reveal that the steel’s surface is completely coated by Cr and chromium carbide but there are pinholes in the coating. After the coated 316L stainless steel is polarized, the diffraction peak of Fe oxide is found. EIS results indicate that the capacitive resistance and the reaction resistance first slowly decrease (2–32 h and then increase. The potentiostatic transient curve declines sharply within 2000 s and then decreases slightly. The pinholes, which exist in the coating, result in pitting corrosion. The corrosion kinetics of the coated 316L stainless steel are modeled and accords the following equation: i0 = 7.6341t−0.5, with the corrosion rate controlled by ion migration in the pinholes. Keywords: PEMFC, Metal bipolar plate, Chromium carbide coating, Corrosion kinetics, Pitting corrosion

A use of the microdosimetric Kinetic Model (MKM) for the interpretation of cell irradiation in the framework of the hadron-therapy: Application of Monte-Carlo simulations

International Nuclear Information System (INIS)

Dabli, Djamel

2010-01-01

Hadron-therapy is a cancer treatment method based on the use of heavy charged particles. The physical characteristics of these particles allow more precise targeting of tumours and offer higher biological efficiency than photons and electrons. This thesis addresses the problem of modelling the biological effects induced by such particles. One part of this work is devoted to the analysis of the Monte-Carlo simulation tool-kit 'Geant4' used to simulate the physical stage of the particle interactions with the biological medium. We evaluated the ability of 'Geant4' to simulate the microscopic distribution of energy deposition produced by charged particles and we compared these results with those of another simulation code dedicated to radiobiological applications. The other part of the work is dedicated to the study of two radiobiological models that are the LEM (Local Effect Model) based on an amorphous track structure approach and the MKM (Microdosimetric Kinetic Model) based on microdosimetric approach. A theoretical analysis of both models and a comparison of their concepts are presented. Then we focused on a detailed analysis of the microdosimetric model 'MKM'. Finally, we applied the MKM to reproduce the experimental results obtained at GANIL by irradiation of two tumour cell lines (cell line SCC61 and SQ20B) of different radiosensitivity with carbon and argon ions. (author)

Ion species stratification within strong shocks in two-ion plasmas

Science.gov (United States)

Keenan, Brett D.; Simakov, Andrei N.; Taitano, William T.; Chacón, Luis

2018-03-01

Strong collisional shocks in multi-ion plasmas are featured in many environments, with Inertial Confinement Fusion (ICF) experiments being one prominent example. Recent work [Keenan et al., Phys. Rev. E 96, 053203 (2017)] answered in detail a number of outstanding questions concerning the kinetic structure of steady-state, planar plasma shocks, e.g., the shock width scaling by the Mach number, M. However, it did not discuss shock-driven ion-species stratification (e.g., relative concentration modification and temperature separation). These are important effects since many recent ICF experiments have evaded explanation by standard, single-fluid, radiation-hydrodynamic (rad-hydro) numerical simulations, and shock-driven fuel stratification likely contributes to this discrepancy. Employing the state-of-the-art Vlasov-Fokker-Planck code, iFP, along with multi-ion hydro simulations and semi-analytics, we quantify the ion stratification by planar shocks with the arbitrary Mach number and the relative species concentration for two-ion plasmas in terms of ion mass and charge ratios. In particular, for strong shocks, we find that the structure of the ion temperature separation has a nearly universal character across ion mass and charge ratios. Additionally, we find that the shock fronts are enriched with the lighter ion species and the enrichment scales as M4 for M ≫ 1.

New Simulation Models for Addressing Like X–Aircraft Responses ...

African Journals Online (AJOL)

New Simulation Models for Addressing Like X–Aircraft Responses. AS Mohammed, SO Abdulkareem. Abstract. The original Monte Carlo model was previously modified for use in simulating data that conform to certain resource flow constraints. Recent encounters in communication and controls render these data absolute ...

Simulation of the CERN GTS-LHC ECR ion source extraction system with lead and argon ion beams

CERN Document Server

Toivanen, V; Küchler, D; Lombardi, A; Scrivens, R; Stafford-Haworth, J

2014-01-01

A comprehensive study of beam formation and beam transport has been initiated in order to improve the performance of the CERN heavy ion injector, Linac3. As part of this study, the ion beam extraction system of the CERN GTS-LHC 14.5 GHz Electron Cyclotron Resonance Ion Source (ECRIS) has been modelled with the ion optical code IBSimu. The simulations predict self-consistently the triangular and hollow beam structures which are often observed experimentally with ECRIS ion beams. The model is used to investigate the performance of the current extraction system and provides a basis for possible future improvements. In addition, the extraction simulation provides a more realistic representation of the initial beam properties for the beam transport simulations, which aim to identify the performance bottle necks along the Linac3 low energy beam transport. The results of beam extraction simulations with Pb and Ar ion beams from the GTS-LHC will be presented and compared with experimental observations.

Plasma simulation studies using multilevel physics models

International Nuclear Information System (INIS)

Park, W.; Belova, E.V.; Fu, G.Y.

2000-01-01

The question of how to proceed toward ever more realistic plasma simulation studies using ever increasing computing power is addressed. The answer presented here is the M3D (Multilevel 3D) project, which has developed a code package with a hierarchy of physics levels that resolve increasingly complete subsets of phase-spaces and are thus increasingly more realistic. The rationale for the multilevel physics models is given. Each physics level is described and examples of its application are given. The existing physics levels are fluid models (3D configuration space), namely magnetohydrodynamic (MHD) and two-fluids; and hybrid models, namely gyrokinetic-energetic-particle/MHD (5D energetic particle phase-space), gyrokinetic-particle-ion/fluid-electron (5D ion phase-space), and full-kinetic-particle-ion/fluid-electron level (6D ion phase-space). Resolving electron phase-space (5D or 6D) remains a future project. Phase-space-fluid models are not used in favor of delta f particle models. A practical and accurate nonlinear fluid closure for noncollisional plasmas seems not likely in the near future

Development of a helicon ion source: Simulations and preliminary experiments

Science.gov (United States)

Afsharmanesh, M.; Habibi, M.

2018-03-01

In the present context, the extraction system of a helicon ion source has been simulated and constructed. Results of the ion source commissioning at up to 20 kV are presented as well as simulations of an ion beam extraction system. Argon current of more than 200 μA at up to 20 kV is extracted and is characterized with a Faraday cup and beam profile monitoring grid. By changing different ion source parameters such as RF power, extraction voltage, and working pressure, an ion beam with current distribution exhibiting a central core has been detected. Jump transition of ion beam current emerges at the RF power near to 700 W, which reveals that the helicon mode excitation has reached this power. Furthermore, measuring the emission line intensity of Ar ii at 434.8 nm is the other way we have used for demonstrating the mode transition from inductively coupled plasma to helicon. Due to asymmetrical longitudinal power absorption of a half-helix helicon antenna, it is used for the ion source development. The modeling of the plasma part of the ion source has been carried out using a code, HELIC. Simulations are carried out by taking into account a Gaussian radial plasma density profile and for plasma densities in range of 1018-1019 m-3. Power absorption spectrum and the excited helicon mode number are obtained. Longitudinal RF power absorption for two different antenna positions is compared. Our results indicate that positioning the antenna near to the plasma electrode is desirable for the ion beam extraction. The simulation of the extraction system was performed with the ion optical code IBSimu, making it the first helicon ion source extraction designed with the code. Ion beam emittance and Twiss parameters of the ellipse emittance are calculated at different iterations and mesh sizes, and the best values of the mesh size and iteration number have been obtained for the calculations. The simulated ion beam extraction system has been evaluated using optimized parameters such

Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization

KAUST Repository

Shao, Jing; Tang, Wei; Xia, Ru; Feng, Xiaoshuang; Chen, Peng; Qian, Jiasheng; Song, Changjiang

2015-01-01

experimental and simulation studies, we showed the capability of our Monte Carlo scheme on representing polymerization kinetics in batch and semi-batch processes. Various kinetics information, such as instant monomer conversion, molecular weight

Measuring kinetics of complex single ion channel data using mean-variance histograms.

Science.gov (United States)

Patlak, J B

1993-07-01

The measurement of single ion channel kinetics is difficult when those channels exhibit subconductance events. When the kinetics are fast, and when the current magnitudes are small, as is the case for Na+, Ca2+, and some K+ channels, these difficulties can lead to serious errors in the estimation of channel kinetics. I present here a method, based on the construction and analysis of mean-variance histograms, that can overcome these problems. A mean-variance histogram is constructed by calculating the mean current and the current variance within a brief "window" (a set of N consecutive data samples) superimposed on the digitized raw channel data. Systematic movement of this window over the data produces large numbers of mean-variance pairs which can be assembled into a two-dimensional histogram. Defined current levels (open, closed, or sublevel) appear in such plots as low variance regions. The total number of events in such low variance regions is estimated by curve fitting and plotted as a function of window width. This function decreases with the same time constants as the original dwell time probability distribution for each of the regions. The method can therefore be used: 1) to present a qualitative summary of the single channel data from which the signal-to-noise ratio, open channel noise, steadiness of the baseline, and number of conductance levels can be quickly determined; 2) to quantify the dwell time distribution in each of the levels exhibited. In this paper I present the analysis of a Na+ channel recording that had a number of complexities. The signal-to-noise ratio was only about 8 for the main open state, open channel noise, and fast flickers to other states were present, as were a substantial number of subconductance states. "Standard" half-amplitude threshold analysis of these data produce open and closed time histograms that were well fitted by the sum of two exponentials, but with apparently erroneous time constants, whereas the mean

Kinetic electron emission from highly oriented pyrolytic graphite surfaces induced by singly charged ions

CERN Document Server

Cernusca, S; Winter, H; Aumayr, F; Loerincik, J; Sroubek, Z

2002-01-01

We present total electron yields determined by current measurements for normal impact of H sup + , H sub 2 sup + , H sub 3 sup + , C sup + , N sup + and O sup + ions (E<=10 keV) on a clean highly oriented pyrolytic graphite surface. The kinetic energy of the projectiles has been varied from near threshold up to 10 keV. By comparing the results to similar data obtained for a polycrystalline Au surface the role of different target properties for kinetic electron emission can be analysed.

Ion distribution in the hot spot of an inertial confinement fusion plasma

Science.gov (United States)

Tang, Xianzhu; Guo, Zehua; Berk, Herb

2012-10-01

Maximizing the fusion gain of inertial confinement fusion (ICF) for inertial fusion energy (IFE) applications leads to the standard scenario of central hot spot ignition followed by propagating burn wave through the cold/dense assembled fuel. The fact that the hot spot is surrounded by cold but dense fuel layer introduces subtle plasma physics which requires a kinetic description. Here we perform Fokker-Planck calculations and kinetic PIC simulations for an ICF plasma initially in pressure balance but having large temperature gradient over a narrow transition layer. The loss of the fast ion tail from the hot spot, which is important for fusion reactivity, is quantified by Fokker-Planck models. The role of electron energy transport and the ambipolar electric field is investigated via kinetic simulations and the fluid moment models. The net effect on both hot spot ion temperature and the ion tail distribution, and hence the fusion reactivity, is elucidated.

The Particle-in-Cell and Kinetic Simulation Software Center

Science.gov (United States)

Mori, W. B.; Decyk, V. K.; Tableman, A.; Fonseca, R. A.; Tsung, F. S.; Hu, Q.; Winjum, B. J.; An, W.; Dalichaouch, T. N.; Davidson, A.; Hildebrand, L.; Joglekar, A.; May, J.; Miller, K.; Touati, M.; Xu, X. L.

2017-10-01

The UCLA Particle-in-Cell and Kinetic Simulation Software Center (PICKSC) aims to support an international community of PIC and plasma kinetic software developers, users, and educators; to increase the use of this software for accelerating the rate of scientific discovery; and to be a repository of knowledge and history for PIC. We discuss progress towards making available and documenting illustrative open-source software programs and distinct production programs; developing and comparing different PIC algorithms; coordinating the development of resources for the educational use of kinetic software; and the outcomes of our first sponsored OSIRIS users workshop. We also welcome input and discussion from anyone interested in using or developing kinetic software, in obtaining access to our codes, in collaborating, in sharing their own software, or in commenting on how PICKSC can better serve the DPP community. Supported by NSF under Grant ACI-1339893 and by the UCLA Institute for Digital Research and Education.

Heavy-ion collimation at the Large Hadron Collider. Simulations and measurements

Energy Technology Data Exchange (ETDEWEB)

Hermes, Pascal Dominik

2016-12-19

The CERN Large Hadron Collider (LHC) stores and collides proton and {sup 208}Pb{sup 82+} beams of unprecedented energy and intensity. Thousands of superconducting magnets, operated at 1.9 K, guide the very intense and energetic particle beams, which have a large potential for destruction. This implies the demand for a multi-stage collimation system to provide protection from beam-induced quenches or even hardware damage. In heavy-ion operation, ion fragments with significant rigidity offsets can still scatter out of the collimation system. When they irradiate the superconducting LHC magnets, the latter risk to quench (lose their superconducting property). These secondary collimation losses can potentially impose a limitation for the stored heavy-ion beam energy. Therefore, their distribution in the LHC needs to be understood by sophisticated simulations. Such simulation tools must accurately simulate the particle motion of many different nuclides in the magnetic LHC lattice and simulate their interaction with the collimators. Previous simulation tools used simplified models for the simulation of particle-matter interaction and showed discrepancies compared to the measured loss patterns. This thesis describes the development and application of improved heavy-ion collimation simulation tools. Two different approaches are presented to provide these functionalities. In the first presented tool, called STIER, fragmentation at the primary collimator is simulated with the Monte-Carlo event generator FLUKA. The ion fragments scattered out of the primary collimator are subsequently tracked as protons with ion-equivalent rigidities in the existing proton tracking tool SixTrack. This approach was used to prepare the collimator settings for the 2015 LHC heavy-ion run and its predictions allowed reducing undesired losses. More accurate simulation results are obtained with the second presented simulation tool, in which SixTrack is extended to track arbitrary heavy ions. This new

Heavy-ion collimation at the Large Hadron Collider. Simulations and measurements

International Nuclear Information System (INIS)

Hermes, Pascal Dominik

2016-01-01

The CERN Large Hadron Collider (LHC) stores and collides proton and 208 Pb 82+ beams of unprecedented energy and intensity. Thousands of superconducting magnets, operated at 1.9 K, guide the very intense and energetic particle beams, which have a large potential for destruction. This implies the demand for a multi-stage collimation system to provide protection from beam-induced quenches or even hardware damage. In heavy-ion operation, ion fragments with significant rigidity offsets can still scatter out of the collimation system. When they irradiate the superconducting LHC magnets, the latter risk to quench (lose their superconducting property). These secondary collimation losses can potentially impose a limitation for the stored heavy-ion beam energy. Therefore, their distribution in the LHC needs to be understood by sophisticated simulations. Such simulation tools must accurately simulate the particle motion of many different nuclides in the magnetic LHC lattice and simulate their interaction with the collimators. Previous simulation tools used simplified models for the simulation of particle-matter interaction and showed discrepancies compared to the measured loss patterns. This thesis describes the development and application of improved heavy-ion collimation simulation tools. Two different approaches are presented to provide these functionalities. In the first presented tool, called STIER, fragmentation at the primary collimator is simulated with the Monte-Carlo event generator FLUKA. The ion fragments scattered out of the primary collimator are subsequently tracked as protons with ion-equivalent rigidities in the existing proton tracking tool SixTrack. This approach was used to prepare the collimator settings for the 2015 LHC heavy-ion run and its predictions allowed reducing undesired losses. More accurate simulation results are obtained with the second presented simulation tool, in which SixTrack is extended to track arbitrary heavy ions. This new tracking

Small amplitude Kinetic Alfven waves in a superthermal electron-positron-ion plasma

Science.gov (United States)

Adnan, Muhammad; Mahmood, Sahahzad; Qamar, Anisa; Tribeche, Mouloud

2016-11-01

We are investigating the propagating properties of coupled Kinetic Alfven-acoustic waves in a low beta plasma having superthermal electrons and positrons. Using the standard reductive perturbation method, a nonlinear Korteweg-de Vries (KdV) type equation is derived which describes the evolution of Kinetic Alfven waves. It is found that nonlinearity and Larmor radius effects can compromise and give rise to solitary structures. The parametric role of superthermality and positron content on the characteristics of solitary wave structures is also investigated. It is found that only sub-Alfvenic and compressive solitons are supported in the present model. The present study may find applications in a low β electron-positron-ion plasma having superthermal electrons and positrons.

Cluster-assisted multiple ionization of methyl iodide by a nanosecond laser: Influence of laser intensity on the kinetic energy and peak profile of multicharged ions

International Nuclear Information System (INIS)

Wen Lihua; Li Haiyang; Luo Xiaolin; Niu Dongmei; Xiao Xue; Wang Bin; Liang Feng; Hou Keyong; Shao Shiyong

2006-01-01

The dependences of kinetic energies and peak profiles of multicharged ions of I q+ (q = 2-3) and C 2+ on the laser intensity have been studied in detail by time-of-flight mass spectrometry, those multicharged ions are produced by irradiation of methyl iodide cluster beam with a nanosecond 532 nm Nd-YAG laser. Our experiments show that the kinetic energies released of multicharged ions increase linearly with the laser intensity in the range of 3 x 10 9 -2 x 10 11 W/cm 2 . The peaks of multicharged ions are split to forward ions and backward ions, and the ratio of the backward ions to forward ions decreases exponentially with laser intensity. The decreasing of backward ions is probably due to Coulomb scattering by the heavier I + ions when they turn around through the laser focus point. The linear dependence of kinetic energy of multicharged ions on laser intensity is interpreted by the ionization mechanism, in which the laser induced inverse bremsstrahlung heating of electron is the rate-limiting step

Sulfate radical-based degradation of polychlorinated biphenyls: Effects of chloride ion and reaction kinetics

Energy Technology Data Exchange (ETDEWEB)

Fang, Guo-Dong [Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008 (China); Graduate School of the Chinese Academy of Sciences, Beijing 100049 (China); Dionysiou, Dionysios D. [Environmental Engineering and Science Program, University of Cincinnati, Cincinnati, OH 45221-0071 (United States); Wang, Yu [Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008 (China); Graduate School of the Chinese Academy of Sciences, Beijing 100049 (China); Al-Abed, Souhail R. [National Risk Management Research Laboratory, U.S. Environmental Protection Agency, 26 West Martin Luther King Drive, Cincinnati, OH 45268 (United States); Zhou, Dong-Mei, E-mail: dmzhou@issas.ac.cn [Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008 (China)

2012-08-15

Highlights: Black-Right-Pointing-Pointer A kinetic model was used to predict the radical species and their distributions. Black-Right-Pointing-Pointer The generated radical species were identified by EPR. Black-Right-Pointing-Pointer The second-order rate constants of sulfate radical with PCBs were determined. - Abstract: Advanced oxidation processes (AOPs) based on sulfate radical (SO{sub 4}{center_dot}{sup -}) have been recently used for soil and groundwater remediation. The presence of chloride ion in natural or wastewater decreases the reactivity of sulfate radical system, but explanations for this behavior were inconsistent, and the mechanisms are poorly understood. Therefore, in this paper we investigated the effect of chloride ion on the degradation of 2,4,4 Prime -CB (PCB28) and biphenyl (BP) by persulfate, based on the produced SO{sub 4}{center_dot}{sup -}. The results showed that the presence of chloride ion greatly inhibited the transformation of PCB28 and BP. Transformation intermediates of BP were monitored, suggesting that the chloride ion can react with SO{sub 4}{center_dot}{sup -} to produce chlorine radical, which reacts with BP to generate chlorinated compounds. To better understand the underlying mechanisms of these processes, a kinetic model was developed for predicting the effect of chloride ion on the types of radical species and their distributions. The results showed that chloride ion could influence the selectivity of radical species and their distribution, and increase the concentration of the sum of radical species. In addition, the second-order rate constants of sulfate radical with PCBs were determined, and quantum-chemical descriptors were introduced to predict the rate constants of other PCBs based on our experimental data.

Femto-clock for the electron kinetics in swift heavy ion tracks

Czech Academy of Sciences Publication Activity Database

Medvedev, Nikita; Volkov, A.E.

2017-01-01

Roč. 50, č. 44 (2017), s. 1-11, č. článku 445302. ISSN 0022-3727 R&D Projects: GA MŠk LG15013; GA MŠk(CZ) LM2015083 Institutional support: RVO:68378271 Keywords : swift heavy ions * electron kinetics * femto-clock * femtosecond resolution * spectroscopy * radiative decay Subject RIV: BL - Plasma and Gas Discharge Physics OBOR OECD: Fluids and plasma physics (including surface physics) Impact factor: 2.588, year: 2016

Chemical composition of waterfall-induced air ions: Spectrometry vs. simulations

Energy Technology Data Exchange (ETDEWEB)

Parts, T.-E.; Luts, A. [Tartu Univ. (Estonia). Dept. of Environmental Physics; Laakso, L.; Hirsikko, A.; Groenholm, T.; Kulmala, M. [Helsinki Univ. (Finland). Dept. of Physical Sciences

2007-07-01

Our measurements of ion size distributions near a waterfall provided new evidence for a waterfall-induced modification of air ion sizes. The ion size spectrum near a waterfall permanently differs from that in ordinary tropospheric air. In this paper we investigated the near-waterfall air ions chemical nature in detail. We carried out a simulation series of air small negative ion evolution, proposing that falling water, as a new environmental component, increases the concentration of OH{sup -} cluster ions. The produced OH{sup -} ions were employed as an extra input for our ion evolution model. The presence of additional OH{sup -} ions resulted in a decrease of typically model-provided NO{sub 3}{sup -} and/or HSO{sub 4}{sup -} cluster ion concentrations and an increase of the abundance of HCO{sub 3}{sup -} cluster ions. Near the waterfall the latter ions became dominant in our simulations. (orig.)

A conservative scheme of drift kinetic electrons for gyrokinetic simulation of kinetic-MHD processes in toroidal plasmas

Science.gov (United States)

Bao, J.; Liu, D.; Lin, Z.

2017-10-01

A conservative scheme of drift kinetic electrons for gyrokinetic simulations of kinetic-magnetohydrodynamic processes in toroidal plasmas has been formulated and verified. Both vector potential and electron perturbed distribution function are decomposed into adiabatic part with analytic solution and non-adiabatic part solved numerically. The adiabatic parallel electric field is solved directly from the electron adiabatic response, resulting in a high degree of accuracy. The consistency between electrostatic potential and parallel vector potential is enforced by using the electron continuity equation. Since particles are only used to calculate the non-adiabatic response, which is used to calculate the non-adiabatic vector potential through Ohm's law, the conservative scheme minimizes the electron particle noise and mitigates the cancellation problem. Linear dispersion relations of the kinetic Alfvén wave and the collisionless tearing mode in cylindrical geometry have been verified in gyrokinetic toroidal code simulations, which show that the perpendicular grid size can be larger than the electron collisionless skin depth when the mode wavelength is longer than the electron skin depth.

Simulation of biological ion channels with technology computer-aided design.

Science.gov (United States)

Pandey, Santosh; Bortei-Doku, Akwete; White, Marvin H

2007-01-01

Computer simulations of realistic ion channel structures have always been challenging and a subject of rigorous study. Simulations based on continuum electrostatics have proven to be computationally cheap and reasonably accurate in predicting a channel's behavior. In this paper we discuss the use of a device simulator, SILVACO, to build a solid-state model for KcsA channel and study its steady-state response. SILVACO is a well-established program, typically used by electrical engineers to simulate the process flow and electrical characteristics of solid-state devices. By employing this simulation program, we have presented an alternative computing platform for performing ion channel simulations, besides the known methods of writing codes in programming languages. With the ease of varying the different parameters in the channel's vestibule and the ability of incorporating surface charges, we have shown the wide-ranging possibilities of using a device simulator for ion channel simulations. Our simulated results closely agree with the experimental data, validating our model.

Benchmark test of drift-kinetic and gyrokinetic codes through neoclassical transport simulations

International Nuclear Information System (INIS)

Satake, S.; Sugama, H.; Watanabe, T.-H.; Idomura, Yasuhiro

2009-09-01

Two simulation codes that solve the drift-kinetic or gyrokinetic equation in toroidal plasmas are benchmarked by comparing the simulation results of neoclassical transport. The two codes are the drift-kinetic δf Monte Carlo code (FORTEC-3D) and the gyrokinetic full- f Vlasov code (GT5D), both of which solve radially-global, five-dimensional kinetic equation with including the linear Fokker-Planck collision operator. In a tokamak configuration, neoclassical radial heat flux and the force balance relation, which relates the parallel mean flow with radial electric field and temperature gradient, are compared between these two codes, and their results are also compared with the local neoclassical transport theory. It is found that the simulation results of the two codes coincide very well in a wide rage of plasma collisionality parameter ν * = 0.01 - 10 and also agree with the theoretical estimations. The time evolution of radial electric field and particle flux, and the radial profile of the geodesic acoustic mode frequency also coincide very well. These facts guarantee the capability of GT5D to simulate plasma turbulence transport with including proper neoclassical effects of collisional diffusion and equilibrium radial electric field. (author)

‘Survival’: a simulation toolkit introducing a modular approach for radiobiological evaluations in ion beam therapy

Science.gov (United States)

Manganaro, L.; Russo, G.; Bourhaleb, F.; Fausti, F.; Giordanengo, S.; Monaco, V.; Sacchi, R.; Vignati, A.; Cirio, R.; Attili, A.

2018-04-01

One major rationale for the application of heavy ion beams in tumour therapy is their increased relative biological effectiveness (RBE). The complex dependencies of the RBE on dose, biological endpoint, position in the field etc require the use of biophysical models in treatment planning and clinical analysis. This study aims to introduce a new software, named ‘Survival’, to facilitate the radiobiological computations needed in ion therapy. The simulation toolkit was written in C++ and it was developed with a modular architecture in order to easily incorporate different radiobiological models. The following models were successfully implemented: the local effect model (LEM, version I, II and III) and variants of the microdosimetric-kinetic model (MKM). Different numerical evaluation approaches were also implemented: Monte Carlo (MC) numerical methods and a set of faster analytical approximations. Among the possible applications, the toolkit was used to reproduce the RBE versus LET for different ions (proton, He, C, O, Ne) and different cell lines (CHO, HSG). Intercomparison between different models (LEM and MKM) and computational approaches (MC and fast approximations) were performed. The developed software could represent an important tool for the evaluation of the biological effectiveness of charged particles in ion beam therapy, in particular when coupled with treatment simulations. Its modular architecture facilitates benchmarking and inter-comparison between different models and evaluation approaches. The code is open source (GPL2 license) and available at https://github.com/batuff/Survival.

Discrete kinetic models from funneled energy landscape simulations.

Directory of Open Access Journals (Sweden)

Nicholas P Schafer

Full Text Available A general method for facilitating the interpretation of computer simulations of protein folding with minimally frustrated energy landscapes is detailed and applied to a designed ankyrin repeat protein (4ANK. In the method, groups of residues are assigned to foldons and these foldons are used to map the conformational space of the protein onto a set of discrete macrobasins. The free energies of the individual macrobasins are then calculated, informing practical kinetic analysis. Two simple assumptions about the universality of the rate for downhill transitions between macrobasins and the natural local connectivity between macrobasins lead to a scheme for predicting overall folding and unfolding rates, generating chevron plots under varying thermodynamic conditions, and inferring dominant kinetic folding pathways. To illustrate the approach, free energies of macrobasins were calculated from biased simulations of a non-additive structure-based model using two structurally motivated foldon definitions at the full and half ankyrin repeat resolutions. The calculated chevrons have features consistent with those measured in stopped flow chemical denaturation experiments. The dominant inferred folding pathway has an "inside-out", nucleation-propagation like character.

Modeling of subtle kinetic processes in plasma simulation

International Nuclear Information System (INIS)

Sydora, R.D.; Decyk, V.K.; Dawson, J.M.

1988-01-01

A new diagnostic method for plasma simulation models is presented which enables one to probe the subtle dielectric properties of the plasma medium. The procedure involves the removal of the background plasma response in order to isolate the effects of small perturbing influences which are externally added. We have found the technique accurately describes fundamental kinetic plasma behavior such as the shielding of individual test charges and currents. Wave emission studies and drag of test particles has been carried out in explicit particle algorithms as well as large time step implicit and gyrokinetic models. Accurate plasma behavior is produced and it is possible to investigate in detail, processes which can be compared with plasma kinetic theory. The technique of subtraction is not only limited to particle simulation models but also can be used in MHD or fluid models where resolution is difficult due to the intensity of the background response relative to the phenomena one is interested in measuring, such as a weakly grouwing instability or nonlinear mode coupling effect. (author)

Analog quantum simulation of generalized Dicke models in trapped ions

Science.gov (United States)

Aedo, Ibai; Lamata, Lucas

2018-04-01

We propose the analog quantum simulation of generalized Dicke models in trapped ions. By combining bicromatic laser interactions on multiple ions we can generate all regimes of light-matter coupling in these models, where here the light mode is mimicked by a motional mode. We present numerical simulations of the three-qubit Dicke model both in the weak field (WF) regime, where the Jaynes-Cummings behavior arises, and the ultrastrong coupling (USC) regime, where a rotating-wave approximation cannot be considered. We also simulate the two-qubit biased Dicke model in the WF and USC regimes and the two-qubit anisotropic Dicke model in the USC regime and the deep-strong coupling regime. The agreement between the mathematical models and the ion system convinces us that these quantum simulations can be implemented in the laboratory with current or near-future technology. This formalism establishes an avenue for the quantum simulation of many-spin Dicke models in trapped ions.

Simulation study of two-ion hybrid resonance heating

International Nuclear Information System (INIS)

Riyopoulos, S.; Tajima, T.

1986-02-01

A one-dimensional low-noise, low-frequency electromagnetic particle simulation code that is appropriate for investigation of ion cyclotron resonance heating (ICRH) is developed. Retaining the hyperbolicity of the electromagnetic waves and exploiting nearly one-dimensional characteristics (perpendicular to the external magnetic field) of the ICRH, we use the guiding center electron approximation for the transverse electronic current calculation. We observe mode conversion of the incoming magnetosonic wave into the electrostatic ion-ion hybrid mode accompanied by strong ion-heating. The dependence of this heating on the different plasma parameters is examined through a series of simulations, focusing mainly on wave incidence from the high field side. Because K/sub parallel/ = 0 in our runs, the conventional Landau damping cannot explain the ion heating. Non-linear mechanisms for energy transfer are discussed. Our numerical results demonstrate the importance of the non-linear wave particle interaction for energy transfer are discussed. Our numerical results demonstrate the importance of the non-linear wave particle interaction for energy absorption during radio frequency heating in the ion cyclotron regime. 32 refs., 17 figs

Kinetic study of Cs+ and Eu3+ ions sorption by zirconium oxide powder

International Nuclear Information System (INIS)

Hanafi, H.A.; Hassan, H.S.; Hamed, M.M.

2009-01-01

Full text: Zirconium oxide powder was chemically synthesized by sol-gel method and characterized using infrared spectra and x-ray diffraction. The sorptive removal of cesium and europium ions from aqueous waste solution using synthetic zirconium oxide powder was investigated using batch technique. Experiments were carried out as a function of pH, time and temperature. The uptake of europium was found to be greater than that of cesium. A comparison of kinetic models applied to the sorption process of each ion was evaluated for the pseudo first order, the pseudo second order, and homogeneous particle diffusion kinetic models, respectively. The results showed that both the pseudo second order and the homogeneous particle diffusion models (HPDM) were found to best correlate the experimental rate data. The numerical values of the rate constants and particle diffusion coefficients were determined from the graphical representation of the proposed models. Activation energy (Ea) and entropy (Δ S*) of activation for each sorption process were also calculated from the linearized form of Arrhenius equation. (author)

Three-dimensional simulation of the electromagnetic ion/ion beam instability: cross field diffusion

Directory of Open Access Journals (Sweden)

H. Kucharek

2000-01-01

Full Text Available In a system with at least one ignorable spatial dimension charged particles moving in fluctuating fields are tied to the magnetic field lines. Thus, in one-and two-dimensional simulations cross-field diffusion is inhibited and important physics may be lost. We have investigated cross-field diffusion in self-consistent 3-D magnetic turbulence by fully 3-dimensional hybrid simulation (macro-particle ions, massless electron fluid. The turbulence is generated by the electromagnetic ion/ion beam instability. A cold, low density, ion beam with a high velocity stream relative to the background plasma excites the right-hand resonant instability. Such ion beams may be important in the region of the Earth's foreshock. The field turbulence scatters the beam ions parallel as well as perpendicular to the magnetic field. We have determined the parallel and perpendicular diffusion coefficient for the beam ions in the turbulent wave field. The result compares favourably well (within a factor 2 with hard-sphere scattering theory for the cross-field diffusion coefficient. The cross-field diffusion coefficient is larger than that obtained in a static field with a Kolmogorov type spectrum and similar total fluctuation power. This is attributed to the resonant behaviour of the particles in the fluctuating field.

Simulation of channelled ion ranges in crystalline silicon

International Nuclear Information System (INIS)

Kabadayi, Oender; Guemues, Hasan

2004-01-01

We present results from a channelled ion range simulation model based on separation of ion trajectories into three different categories known as random, channelled, and well-channelled. We present this for boron projectiles incident along the Si direction. Stopping powers for channelled particles, well-channelled, and random particles are determined using experimental ratios of random and channelled stopping powers for a boron/silicon system. We have found the particle range distributions and the mean range of particles in crystalline channels. A new program code has been developed for the implementation of the presented model. The results are compared with experimental data as well as Crystal-transport and range of ions in matter, stopping and ranges of ions in matter, and projected range algorithm programs. We have found good agreement between our calculations and experiment, with an average discrepancy of 7%. Our model is also able to simulate the observed shift towards larger depths for the main ion distribution under channelling conditions

A lattice-gas model of the ion current across the solid interface: fast-ion conductor - intercalate

International Nuclear Information System (INIS)

Nachev, I.; Balkanski, M.

1994-12-01

The transport of Lithium ions across the material interface: fast-ion conducting glass - intercalate is simulated by a non-trivial lattice-gas model. The model takes explicitly into account the influence of the Coulomb correlations, the site-blocking effect and the boundary conditions on the ion kinetics. Potential device applications of the model are pointed out by computing the current density of Lithium ions for material parameters of the real interface: doped ternary borate glass - Indium Selenide, which constitute the electrolyte and the cathode, respectively, of a thin-film microbattery with improved performance. (author). 10 refs, 4 figs

Edge Simulation Laboratory

Energy Technology Data Exchange (ETDEWEB)

Krasheninnikov, Sergei I. [Univ. of California, San Diego, CA (United States); Angus, Justin [Univ. of California, San Diego, CA (United States); Lee, Wonjae [Univ. of California, San Diego, CA (United States)

2018-01-05

The goal of the Edge Simulation Laboratory (ESL) multi-institutional project is to advance scientific understanding of the edge plasma region of magnetic fusion devices via a coordinated effort utilizing modern computing resources, advanced algorithms, and ongoing theoretical development. The UCSD team was involved in the development of the COGENT code for kinetic studies across a magnetic separatrix. This work included a kinetic treatment of electrons and multiple ion species (impurities) and accurate collision operators.

Combined Yamamoto approach for simultaneous estimation of adsorption isotherm and kinetic parameters in ion-exchange chromatography.

Science.gov (United States)

Rüdt, Matthias; Gillet, Florian; Heege, Stefanie; Hitzler, Julian; Kalbfuss, Bernd; Guélat, Bertrand

2015-09-25

Application of model-based design is appealing to support the development of protein chromatography in the biopharmaceutical industry. However, the required efforts for parameter estimation are frequently perceived as time-consuming and expensive. In order to speed-up this work, a new parameter estimation approach for modelling ion-exchange chromatography in linear conditions was developed. It aims at reducing the time and protein demand for the model calibration. The method combines the estimation of kinetic and thermodynamic parameters based on the simultaneous variation of the gradient slope and the residence time in a set of five linear gradient elutions. The parameters are estimated from a Yamamoto plot and a gradient-adjusted Van Deemter plot. The combined approach increases the information extracted per experiment compared to the individual methods. As a proof of concept, the combined approach was successfully applied for a monoclonal antibody on a cation-exchanger and for a Fc-fusion protein on an anion-exchange resin. The individual parameter estimations for the mAb confirmed that the new approach maintained the accuracy of the usual Yamamoto and Van Deemter plots. In the second case, offline size-exclusion chromatography was performed in order to estimate the thermodynamic parameters of an impurity (high molecular weight species) simultaneously with the main product. Finally, the parameters obtained from the combined approach were used in a lumped kinetic model to simulate the chromatography runs. The simulated chromatograms obtained for a wide range of gradient lengths and residence times showed only small deviations compared to the experimental data. Copyright © 2015 Elsevier B.V. All rights reserved.

Coordination kinetics of different metal ions with the amidoximated polyacrylonitrile nanofibrous membranes and catalytic behaviors of their complexes

Energy Technology Data Exchange (ETDEWEB)

Li, Fu; Dong, Yong Chun; Kang, Wei Min; Cheng, Bowen; Qu, Xiang; Cui, Guixin [School of Textiles, Tianjin Polytechnic University, Tianjin (China)

2016-12-15

Two transition metal ions (Fe{sup 3+} and Cu{sup 2+}) and a rare earth metal ion (Ce{sup 3+}) were selected to coordinate with amidoximated polyacrylonitrile (PAN) nanofibrous membrane for preparing three metal modified PAN nanofibrous membrane complexes (M-AO-n-PANs, M = Fe, Cu, or Ce) as the heterogeneous Fenton catalysts for the dye degradation in water under visible irradiation. The coordination kinetics of three metal ions with modified PAN nanofibrous membranes was studied and the catalytic properties of the resulting complexes were also compared. The results indicated that increasing metal ion concentrations in solution or higher coordination temperature led to a significant increase in metal content, particularly in Fe and Cu contents of the complexes. Their coordination process could be described using Langmuir isotherm and pseudo-second-order kinetic equations. Moreover, Fe-AO-n-PAN had the best photocatalytic efficiency for the dye degradation in acidic medium, but a lower photocatalytic activity than Cu-AO-n-PAN in alkali medium.

In situ studies of the kinetics of surface topography development during ion irradiation

International Nuclear Information System (INIS)

Levinskas, R.; Pranevicius, L.

1996-01-01

Studies of the mechanical properties of the materials affected by 25-200 keV H + , He + , Ne + and Ar + ion irradiation in the range of fluences up to 2 · 10 17 cm -2 based on the analysis of acoustic emission signals, kinetics of the surface deformations measured by laser interferometric technique and the variations of the surface acoustic waves propagation velocity are conducted. The acoustic emissions source mechanisms under various ion irradiation conditions are discussed and relative contribution various possible mechanism are indicated. The correlation of experimental results obtained by different methods of analysis is done. (author). 11 refs, 5 figs

Kinetic Study of Zn2+ and Cd2+ Ions Sorption by Ceric Oxide Powder

International Nuclear Information System (INIS)

Hassan, H.S.; Abd El-Rahman, K.M.; El Sayed, A.A.

2008-01-01

Ceric Oxide powder was chemically synthesized and characterized using infrared spectra and x-ray diffraction. The sorptive removal of Zinc and Cadmium ions from aqueous waste solution using synthetic ceric oxide powder was investigated using batch technique. Experiments were carried out as a function of ph, particle size, solute concentration and temperature. The uptake of zinc was found to be greater than that of cadmium. A comparison of kinetic models applied to the sorption process of each ion was evaluated for the pseudo first order, the pseudo second order, and homogeneous particle diffusion kinetic models, respectively. The results showed that both the pseudo second order and the homogeneous particle diffusion model (HPDM) were found to best correlate the experimental rate data. The numerical values of the rate constants and particle diffusion coefficients were determined from the graphical representation of the proposed models. Activation energy (Ε a ) and entropy (δ S * ) of activation for each sorption process were also calculated from the linearized form of Arrhenius equation

RCI Simulation for EUV spectra from Sn ions

International Nuclear Information System (INIS)

Kagawa, T; Tanuma, H; Ohashi, H; Nishihara, K

2007-01-01

Using the relativistic-configuration-interaction atomic structure code, RCI simulations for EUV spectra from Sn 10+ , Sn 11+ and Sn 12+ ions are carried out, where it is assumed that each ion is embedded in a LTE plasma with the electron temperature of 30 eV. To make clear assignment of the measured spectra, the value of the excitation energy limit, which is introduced to limit the number of excited states in the simulation, is changed to see the excitation-energy-limit dependence of the spectral shape. The simulated spectra are obtained as a superposition of line intensities due to all possible transitions between two states whose excitation energy from the ground state is lower than the excitation energy limit assumed. The RCI simulated spectra are compared to the spectra measured with the chargeexchange- collision experiment in which a rare gas such as Xe or He as a target is bombarded by a charge-selected tin ion. Applicability of the LTE model to a decay model in the charge exchange collision experiment is also discussed

Theory and simulation of ion conduction in the pentameric GLIC channel.

Science.gov (United States)

Zhu, Fangqiang; Hummer, Gerhard

2012-10-09

GLIC is a bacterial member of the large family of pentameric ligand-gated ion channels. To study ion conduction through GLIC and other membrane channels, we combine the one-dimensional potential of mean force for ion passage with a Smoluchowski diffusion model, making it possible to calculate single-channel conductance in the regime of low ion concentrations from all-atom molecular dynamics (MD) simulations. We then perform MD simulations to examine sodium ion conduction through the GLIC transmembrane pore in two systems with different bulk ion concentrations. The ion potentials of mean force, calculated from umbrella sampling simulations with Hamiltonian replica exchange, reveal a major barrier at the hydrophobic constriction of the pore. The relevance of this barrier for ion transport is confirmed by a committor function that rises sharply in the barrier region. From the free evolution of Na(+) ions starting at the barrier top, we estimate the effective diffusion coefficient in the barrier region, and subsequently calculate the conductance of the pore. The resulting diffusivity compares well with the position-dependent ion diffusion coefficient obtained from restrained simulations. The ion conductance obtained from the diffusion model agrees with the value determined via a reactive-flux rate calculation. Our results show that the conformation in the GLIC crystal structure, with an estimated conductance of ~1 picosiemens at 140 mM ion concentration, is consistent with a physiologically open state of the channel.

Kinetic transport in a magnetically confined and flux-constrained fusion plasma

International Nuclear Information System (INIS)

Darmet, G.

2007-11-01

This work deals with the kinetic transport in a fusion plasma magnetically confined and flux-constrained. The author proposes a new interpretation of the dynamics of zonal flows. The model that has been studied is a gyrokinetic model reduced to the transport of trapped ions. The inter-change stability that is generated allows the study of the kinetic transport of trapped ions. This model has a threshold instability and can be simulated over a few tens confining time for either thermal bath constraint or flux constraint. For thermal baths constraint, the simulation shows a metastable state where zonal flows are prevailing while turbulence is non-existent. In the case of a flux-constraint, zonal flows appear and relax by exchanging energy with system's kinetic energy and turbulence energy. The competition between zonal flows and turbulence can be then simulated by a predator-prey model. 2 regimes can be featured out: an improved confining regime where zonal flows dominate transport and a turbulent regime where zonal flows and turbulent transport are of the same magnitude order. We show that flux as well as the Reynolds tensor play an important role in the dynamics of the zonal flows and that the gyrokinetic description is relevant for all plasma regions. (A.C.)

Fast Monte Carlo for ion beam analysis simulations

International Nuclear Information System (INIS)

Schiettekatte, Francois

2008-01-01

A Monte Carlo program for the simulation of ion beam analysis data is presented. It combines mainly four features: (i) ion slowdown is computed separately from the main scattering/recoil event, which is directed towards the detector. (ii) A virtual detector, that is, a detector larger than the actual one can be used, followed by trajectory correction. (iii) For each collision during ion slowdown, scattering angle components are extracted form tables. (iv) Tables of scattering angle components, stopping power and energy straggling are indexed using the binary representation of floating point numbers, which allows logarithmic distribution of these tables without the computation of logarithms to access them. Tables are sufficiently fine-grained that interpolation is not necessary. Ion slowdown computation thus avoids trigonometric, inverse and transcendental function calls and, as much as possible, divisions. All these improvements make possible the computation of 10 7 collisions/s on current PCs. Results for transmitted ions of several masses in various substrates are well comparable to those obtained using SRIM-2006 in terms of both angular and energy distributions, as long as a sufficiently large number of collisions is considered for each ion. Examples of simulated spectrum show good agreement with experimental data, although a large detector rather than the virtual detector has to be used to properly simulate background signals that are due to plural collisions. The program, written in standard C, is open-source and distributed under the terms of the GNU General Public License

Guiding center simulations of strong ion beams with applications to the Counterstreaming Ion Torus

International Nuclear Information System (INIS)

Tull, C.

1978-03-01

In the proposed Counterstreaming Ion Torus (CIT) steady state rather than pulsed operation may be possible if all of the plasma power density is provided by neutral beam injection. After the neutral beams have penetrated the magnetic field, strong ion beam currents are produced. A major concern with the relatively strong counterstreaming ion currents is the effect of the beam self-magnetic fields on the macroscopic equilibrium of the system. Pinching and self focusing of the individual beams may occur, or the repulsive interaction of the two oppositely directed beam currents may destroy the equilibrium entirely. We investigate this macroscopic behavior of the ion beams with a guiding center plasma particle simulation model and we describe a model we have developed to simulate steady state behavior in an ideal CIT configuration

Signatures of kinetic instabilities in the solar wind

Czech Academy of Sciences Publication Activity Database

Matteini, L.; Hellinger, Petr; Goldstein, B. E.; Landi, S.; Velli, M.; Neugebauer, M.

2013-01-01

Roč. 118, č. 6 (2013), s. 2771-2782 ISSN 2169-9380 R&D Projects: GA ČR GAP209/12/2023 Grant - others:EU(XE) SHOCK Project No. 284515 Institutional support: RVO:67985815 Keywords : solar wind ions * numerical simulations * kinetic instabities Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 3.440, year: 2013

One-dimensional hybrid-direct kinetic simulation of the discharge plasma in a Hall thruster

International Nuclear Information System (INIS)

Hara, Kentaro; Boyd, Iain D.; Kolobov, Vladimir I.

2012-01-01

In order to model the non-equilibrium plasma within the discharge region of a Hall thruster, the velocity distribution functions (VDFs) must be obtained accurately. A direct kinetic (DK) simulation method that directly solves the plasma Boltzmann equation can achieve better resolution of VDFs in comparison to particle simulations, such as the particle-in-cell (PIC) method that inherently include statistical noise. In this paper, a one-dimensional hybrid-DK simulation, which uses a DK simulation for heavy species and a fluid model for electrons, is developed and compared to a hybrid-PIC simulation. Time-averaged results obtained from the hybrid-DK simulation are in good agreement with hybrid-PIC results and experimental data. It is shown from a comparison of using a kinetic simulation and solving the continuity equation that modeling of the neutral atoms plays an important role for simulations of the Hall thruster discharge plasma. In addition, low and high frequency plasma oscillations are observed. Although the kinetic nature of electrons is not resolved due to the use of a fluid model, the hybrid-DK model provides spatially and temporally well-resolved plasma properties and an improved resolution of VDFs for heavy species with less statistical noise in comparison to the hybrid-PIC method.

Ion temperature effects on magnetotail Alfvén wave propagation and electron energization: ION TEMPERATURE EFFECTS ON ALFVÉN WAVES

Energy Technology Data Exchange (ETDEWEB)

Damiano, P. A. [Princeton Center for Heliophysics, Princeton Plasma Physics Laboratory, Princeton University, Princeton New Jersey USA; Johnson, J. R. [Princeton Center for Heliophysics, Princeton Plasma Physics Laboratory, Princeton University, Princeton New Jersey USA; Chaston, C. C. [Space Sciences Laboratory, University of California, Berkeley California USA; School of Physics, University of Sydney, Sydney New South Wales Australia

2015-07-01

A new 2-D self-consistent hybrid gyrofluid-kinetic electron model in dipolar coordinates is presented and used to simulate dispersive-scale Alfvén wave pulse propagation from the equator to the ionosphere along an L = 10 magnetic field line. The model is an extension of the hybrid MHD-kinetic electron model that incorporates ion Larmor radius corrections via the kinetic fluid model of Cheng and Johnson (1999). It is found that consideration of a realistic ion to electron temperature ratio decreases the propagation time of the wave from the plasma sheet to the ionosphere by several seconds relative to a ρi=0 case (which also implies shorter timing for a substorm onset signal) and leads to significant dispersion of wave energy perpendicular to the ambient magnetic field. Additionally, ion temperature effects reduce the parallel current and electron energization all along the field line for the same magnitude perpendicular electric field perturbation.

Kinetics and equilibrium studies for sorption of Cu (II) and Cr (VI) ions onto polymeric composite resins

International Nuclear Information System (INIS)

El-Zahhhar, A.A.; Abdel-Aziz, H.M.; Siyam, T.

2005-01-01

The sorption behavior of Cu (II) and Cr (VI) ions from aqueous solutions was studied using polymeric composite resins. Batch sorption experiments were performed as a function of hydrogen ion concentration, complexing agent concentration, resin weight and ionic strength. Kinetic parameters as a function of initial ion concentration were determined to predict the sorption behavior of Cu (II) and Cr (VI) onto polymeric composite resins. The equilibrium data could be fitted by the frendlich adsorption isotherm equation

Simulation of transient effects in the heavy ion fusion injectors

International Nuclear Information System (INIS)

Chen, Y.J.; Hewett, D.

1993-01-01

The authors have used the 2-D PIC code, GYMNOS, to study the transient behaviors in the Heavy Ion Fusion (HIF) injectors. GYMNOS simulations accurately provide the steady state Child-Langmuir current and the beam transient behavior within a planar diode. The simulations of the LBL HIF ESAC injector experiments agree well with the experimental data and EGUN steady state results. Simulations of the nominal HIF injectors have revealed the need to design the accelerating electrodes carefully to control the ion beam current, particularly the ion loss at the end of the bunch as the extraction voltage is reduced

Simulation of transient effects in the heavy ion fusion injectors

Science.gov (United States)

Chen, Yu-Jiuan; Hewett, D. W.

1993-05-01

We have used the 2-D PIC code, GYMNOS, to study the transient behaviors in the Heavy Ion Fusion (HIF) injectors. GYMNOS simulations accurately provide the steady state Child-Langmuir current and the beam transient behavior within a planar diode. The simulations of the LBL HIF ESAC injector experiments agree well with the experimental data and EGUN steady state results. Simulations of the nominal HIF injectors have revealed the need to design the accelerating electrodes carefully to control the ion beam current, particularly the ion loss at the end of the bunch as the extraction voltage is reduced.

Simulation of ion beam scattering in a gas stripper

Energy Technology Data Exchange (ETDEWEB)

Maxeiner, Sascha, E-mail: maxeiner@phys.ethz.ch; Suter, Martin; Christl, Marcus; Synal, Hans-Arno

2015-10-15

Ion beam scattering in the gas stripper of an accelerator mass spectrometer (AMS) enlarges the beam phase space and broadens its energy distribution. As the size of the injected beam depends on the acceleration voltage through phase space compression, the stripper becomes a limiting factor of the overall system transmission especially for low energy AMS system in the sub MV region. The spatial beam broadening and collisions with the accelerator tube walls are a possible source for machine background and energy loss fluctuations influence the mass resolution and thus isotope separation. To investigate the physical processes responsible for these effects, a computer simulation approach was chosen. Monte Carlo simulation methods are applied to simulate elastic two body scattering processes in screened Coulomb potentials in a (gas) stripper and formulas are derived to correctly determine random collision parameters and free path lengths for arbitrary (and non-homogeneous) gas densities. A simple parametric form for the underlying scattering cross sections is discussed which features important scaling behaviors. An implementation of the simulation was able to correctly model the data gained with the TANDY AMS system at ETH Zurich. The experiment covered transmission measurements of uranium ions in helium and beam profile measurements after the ion beam passed through the He-stripper. Beam profiles measured up to very high stripper densities could be understood in full system simulations including the relevant ion optics. The presented model therefore simulates the fundamental physics of the interaction between an ion beam and a gas stripper reliably. It provides a powerful and flexible tool for optimizing existing AMS stripper geometries and for designing new, state of the art low energy AMS systems.

Kinetic energy spectra, vertical resolution and dissipation in high-resolution atmospheric simulations.

Science.gov (United States)

Skamarock, W. C.

2017-12-01

We have performed week-long full-physics simulations with the MPAS global model at 15 km cell spacing using vertical mesh spacings of 800, 400, 200 and 100 meters in the mid-troposphere through the mid-stratosphere. We find that the horizontal kinetic energy spectra in the upper troposphere and stratosphere does not converge with increasing vertical resolution until we reach 200 meter level spacing. Examination of the solutions indicates that significant inertia-gravity waves are not vertically resolved at the lower vertical resolutions. Diagnostics from the simulations indicate that the primary kinetic energy dissipation results from the vertical mixing within the PBL parameterization and from the gravity-wave drag parameterization, with smaller but significant contributions from damping in the vertical transport scheme and from the horizontal filters in the dynamical core. Most of the kinetic energy dissipation in the free atmosphere occurs within breaking mid-latitude baroclinic waves. We will briefly review these results and their implications for atmospheric model configuration and for atmospheric dynamics, specifically that related to the dynamics associated with the mesoscale kinetic energy spectrum.

Stability and kinetics of uranyl ion complexation by macrocycles in propylene carbonate

International Nuclear Information System (INIS)

Fux, P.

1984-06-01

A thermodynamic study of uranyl ion complexes formation with different macrocyclic ligands was realized in propylene carbonate as solvent using spectrophotometric and potentiometric techniques. Formation kinetics of two UO 2 complexes: a crown ether (18C6) and a coronand (22) was studied by spectrophotometry in propylene carbonate with addition of tetraethylammonium chlorate 0.1M at 25 0 C. Possible structures of complexes in solution are discussed [fr

Modern analysis of ion channeling data by Monte Carlo simulations

Energy Technology Data Exchange (ETDEWEB)

Nowicki, Lech [Andrzej SoItan Institute for Nuclear Studies, ul. Hoza 69, 00-681 Warsaw (Poland)]. E-mail: lech.nowicki@fuw.edu.pl; Turos, Andrzej [Institute of Electronic Materials Technology, Wolczynska 133, 01-919 Warsaw (Poland); Ratajczak, Renata [Andrzej SoItan Institute for Nuclear Studies, ul. Hoza 69, 00-681 Warsaw (Poland); Stonert, Anna [Andrzej SoItan Institute for Nuclear Studies, ul. Hoza 69, 00-681 Warsaw (Poland); Garrido, Frederico [Centre de Spectrometrie Nucleaire et Spectrometrie de Masse, CNRS-IN2P3-Universite Paris-Sud, 91405 Orsay (France)

2005-10-15

Basic scheme of ion channeling spectra Monte Carlo simulation is reformulated in terms of statistical sampling. The McChasy simulation code is described and two examples of the code applications are presented. These are: calculation of projectile flux in uranium dioxide crystal and defect analysis for ion implanted InGaAsP/InP superlattice. Virtues and pitfalls of defect analysis using Monte Carlo simulations are discussed.

Simulation studies of acceleration of heavy ions and their elemental compositions

International Nuclear Information System (INIS)

Toida, Mieko; Ohsawa, Yukiharu

1996-07-01

By using a one-dimensional, electromagnetic particle simulation code with full ion and electron dynamics, we have studied the acceleration of heavy ions by a nonlinear magnetosonic wave in a multi-ion-species plasma. First, we describe the mechanism of heavy ion acceleration by magnetosonic waves. We then investigate this by particle simulations. The simulation plasma contains four ion species: H, He, O, and Fe. The number density of He is taken to be 10% of that of H, and those of O and Fe are much lower. Simulations confirm that, as in a single-ion-species plasma, some of the hydrogens can be accelerated by the longitudinal electric field formed in the wave. Furthermore, they show that magnetosonic waves can accelerate all the particles of all the heavy species (He, O, and Fe) by a different mechanism, i.e., by the transverse electric field. The maximum speeds of the heavy species are about the same, of the order of the wave propagation speed. These are in good agreement with theoretical prediction. These results indicate that, if high-energy ions are produced in the solar corona through these mechanisms, the elemental compositions of these heavy ions can be similar to that of the background plasma, i.e., the corona

Kinetic physics in ICF: present understanding and future directions

Science.gov (United States)

Rinderknecht, Hans G.; Amendt, P. A.; Wilks, S. C.; Collins, G.

2018-06-01

Kinetic physics has the potential to impact the performance of indirect-drive inertial confinement fusion (ICF) experiments. Systematic anomalies in the National Ignition Facility implosion dataset have been identified in which kinetic physics may play a role, including inferred missing energy in the hohlraum, drive asymmetry in near-vacuum hohlraums, low areal density and high burn-averaged ion temperatures (〈Ti 〉) compared with mainline simulations, and low ratios of the DD-neutron and DT-neutron yields and inferred 〈Ti 〉. Several components of ICF implosions are likely to be influenced or dominated by kinetic physics: laser-plasma interactions in the LEH and hohlraum interior; the hohlraum wall blowoff, blowoff/gas and blowoff/ablator interfaces; the ablator and ablator/ice interface; and the DT fuel all present conditions in which kinetic physics can significantly affect the dynamics. This review presents the assembled experimental data and simulation results to date, which indicate that the effects of long mean-free-path plasma phenomena and self-generated electromagnetic fields may have a significant impact in ICF targets. Simulation and experimental efforts are proposed to definitively quantify the importance of these effects at ignition-relevant conditions, including priorities for ongoing study.

Many-body quantum simulation with Rydberg atoms and ions

International Nuclear Information System (INIS)

Mueller, M.

2010-01-01

This thesis presents my work that is located at the interface between the fields of atomic physics, quantum optics and quantum information. The work was performed at the Institute of Theoretical Physics of the University of Innsbruck and the Institute for Quantum Optics and Quantum Information of the Austrian Academy of Sciences under the supervision of Prof. Peter Zoller. The main topic of this thesis is the investigation of new schemes for quantum simulation of interacting many-body systems. The thesis is divided into three parts, which cover my work on i) chains of trapped Rydberg ions ii) quantum information processing and simulation with Rydberg atoms and iii) quantum simulation with ground state ions. The first part of this thesis is concerned with the study of Rydberg ions trapped in a linear Paul trap. The properties of ionic Rydberg states in the presence of the static and time-dependent electric trapping fields are investigated. First it is analyzed under which conditions laser-excited Rydberg ions can be trapped in a stable configuration. Furthermore, it is shown that strong dipole-dipole interactions among the ions can be achieved by microwave dressing fields. These interactions can give rise to dynamics of Rydberg excitations through the ion crystal, which take place on a nanosecond timescale and can be described by effective spin-models. In addition, it is discussed how to achieve fast two-qubit entangling gates between pairs of Rydberg ions. In the second part of this thesis, novel possibilities of using neutral Rydberg atoms for quantum-information processing and quantum simulation are investigated. A new scheme for a multi-atom quantum gate is proposed and theoretically analyzed. This parallelized gate allows one to entangle a mesoscopic ensemble of atoms with a single control atom in a single step, with high fidelity and on a microsecond time scale. The operation relies on strong and long-ranged interactions between Rydberg atoms triggering a

Digital quantum simulation, Schrödinger cat state spectroscopy and setting up a linear ion trap

International Nuclear Information System (INIS)

Hempel, C.

2014-01-01

This PhD thesis reports on two experiments in the field of quantum information processing using trapped calcium ions. In addition, the text covers the setup and characterization of a new linear Paul trap accompanied by a novel implementation of single-ion addressing using an acousto-optic deflector. The first of the two experiments is concerned with the proof-of-principle implementation of digital quantum simulations using up to 6 ions and 100 gate operations. It investigates the scaling behavior of simulations of elementary models of magnetism in terms of the number of involved spins and the complexity of their mutual interactions. The second experiment introduces the application of a Schroedinger cat state in the indirect detection of photon scattering events on a broad electronic transition. The method is shown to have a sensitivity down to the single photon level in a proof-of-principle demonstration using a mixed-isotope crystal of 40Ca+ and 44Ca+. A brief outlook towards future experiments and extensions of the experimental setup concludes the manuscript.(author) [de

CHEMSIMUL: A simulator for chemical kinetics

International Nuclear Information System (INIS)

Kirkegaard, P.; Bjergbakke, E.

1999-01-01

CHEMSIMUL is a computer program system for numerical simulation of chemical reaction systems. It can be used for modeling complex kinetics in many contexts, in particular radiolytic processes. It contains a translator module and a module for solving the resulting coupled nonlinear ordinary differential equations. An overview of the program system is given, and its use is illustrated by examples. A number of special features are described, in particular a method for verifying the mass balance. Moreover, the document contains a complete User's Guide for running CHEMSIMUL on a PC or another computer. Finally, the mathematical implementation is discussed. (au)

Numerical Simulations of Kinetic Alfvén Waves to Study Spectral ...

Indian Academy of Sciences (India)

Numerical Simulations of Kinetic Alfvén Waves to Study Spectral. Index in Solar Wind Turbulence and Particle Heating. R. P. Sharma. ∗. & H. D. Singh. Center for Energy Studies, Indian Institute of Technology, Delhi 110 016, India. ∗ e-mail: rpsharma@ces.iitd.ernet.in. Abstract. We present numerical simulations of the ...

Combining Experiments and Simulations of Extraction Kinetics and Thermodynamics in Advanced Separation Processes for Used Nuclear Fuel

Energy Technology Data Exchange (ETDEWEB)

Nilsson, Mikael

2018-05-15

This 3-year project was a collaboration between University of California Irvine (UC Irvine), Pacific Northwest National Laboratory (PNNL), Idaho National Laboratory (INL), Argonne National Laboratory (ANL) and with an international collaborator at ForschungZentrum Jülich (FZJ). The project was led from UC Irvine under the direction of Profs. Mikael Nilsson and Hung Nguyen. The leads at PNNL, INL, ANL and FZJ were Dr. Liem Dang, Dr. Peter Zalupski, Dr. Nathaniel Hoyt and Dr. Giuseppe Modolo, respectively. Involved in this project at UC Irvine were three full time PhD graduate students, Tro Babikian, Ted Yoo, and Quynh Vo, and one MS student, Alba Font Bosch. The overall objective of this project was to study how the kinetics and thermodynamics of metal ion extraction can be described by molecular dynamic (MD) simulations and how the simulations can be validated by experimental data. Furthermore, the project includes the applied separation by testing the extraction systems in a single stage annular centrifugal contactor and coupling the experimental data with computational fluid dynamic (CFD) simulations. Specific objectives of the proposed research were: 1. Study and establish a rigorous connection between MD simulations based on polarizable force fields and extraction thermodynamic and kinetic data. 2. Compare and validate CFD simulations of extraction processes for An/Ln separation using different sizes (and types) of annular centrifugal contactors. 3. Provide a theoretical/simulation and experimental base for scale-up of batch-wise extraction to continuous contactors. We approached objective 1 and 2 in parallel. For objective 1 we started by studying a well established extraction system with a relatively simple extraction mechanism, namely tributyl phosphate. What we found was that well optimized simulations can inform experiments and new information on TBP behavior was presented in this project, as well be discussed below. The second objective proved a larger

Rate theory of ion pairing at the water liquid-vapor interface: A case of sodium iodide

Science.gov (United States)

Dang, Liem X.; Schenter, Gregory K.

2018-06-01

Studies on ion pairing at interfaces have been intensified recently because of their importance in many chemical reactive phenomena, such as ion-ion interactions that are affected by interfaces and their influence on kinetic processes. In this study, we performed simulations to examine the thermodynamics and kinetics of small polarizable sodium iodide ions in the bulk and near the water liquid-vapor interface. Using classical transition state theory, we calculated the dissociation rates and corrected them with transmission coefficients obtained from the reactive flux formalism and Grote-Hynes theory. Our results show that in addition to affecting the free energy of ions in solution, the interfacial environments significantly influence the kinetics of ion pairing. The results on the relaxation time obtained using the reactive flux formalism and Grote-Hynes theory present an unequivocal picture that the interface suppresses ion dissociation. The effects of the use of molecular models on the ion interactions as well as the ion-pair configurations at the interface are also quantified and discussed.

Modelling and simulation of a transketolase mediated reaction: Sensitivity analysis of kinetic parameters

DEFF Research Database (Denmark)

Sayar, N.A.; Chen, B.H.; Lye, G.J.

2009-01-01

In this paper we have used a proposed mathematical model, describing the carbon-carbon bond format ion reaction between beta-hydroxypyruvate and glycolaldehyde to synthesise L-erythrulose, catalysed by the enzyme transketolase, for the analysis of the sensitivity of the process to its kinetic...

Noise and ac impedance analysis of ion transfer kinetics at the micro liquid/liquid interface

Czech Academy of Sciences Publication Activity Database

Josypčuk, Oksana; Holub, Karel; Mareček, Vladimír

2015-01-01

Roč. 56, JUL 2015 (2015), s. 43-45 ISSN 1388-2481 R&D Projects: GA ČR GA13-04630S Institutional support: RVO:61388955 Keywords : noise analysis * liquid/liquid interface * ion transfer kinetics Subject RIV: CG - Electrochemistry Impact factor: 4.569, year: 2015

SNOW: a digital computer program for the simulation of ion beam devices

International Nuclear Information System (INIS)

Boers, J.E.

1980-08-01

A digital computer program, SNOW, has been developed for the simulation of dense ion beams. The program simulates the plasma expansion cup (but not the plasma source itself), the acceleration region, and a drift space with neutralization if desired. The ion beam is simulated by computing representative trajectories through the device. The potentials are simulated on a large rectangular matrix array which is solved by iterative techniques. Poisson's equation is solved at each point within the configuration using space-charge densities computed from the ion trajectories combined with background electron and/or ion distributions. The simulation methods are described in some detail along with examples of both axially-symmetric and rectangular beams. A detailed description of the input data is presented

Particle simulation of grid system for krypton ion thrusters

Directory of Open Access Journals (Sweden)

Maolin CHEN

2018-04-01

Full Text Available The transport processes of plasmas in grid systems of krypton (Kr ion thrusters at different acceleration voltages were simulated with a 3D-PIC model, and the result was compared with xenon (Xe ion thrusters. The variation of the screen grid transparency, the accelerator grid current ratio and the divergence loss were explored. It is found that the screen grid transparency increases with the acceleration voltage and decreases with the beam current, while the accelerator grid current ratio and divergence loss decrease first and then increase with the beam current. This result is the same with Xe ion thrusters. Simulation results also show that Kr ion thrusters have more advantages than Xe ion thrusters, such as higher screen grid transparency, smaller accelerator grid current ratio, larger cut-off current threshold, and better divergence loss characteristic. These advantages mean that Kr ion thrusters have the ability of operating in a wide range of current. Through comprehensive analyses, it can be concluded that using Kr as propellant is very suitable for a multi-mode ion thruster design. Keywords: Grid system, Ion thrusters, Krypton, Particle in cell method, Plasma

Molecular projectile effects for kinetic electron emission from carbon- and metal-surfaces bombarded by slow hydrogen ions

Science.gov (United States)

Cernusca, S.; Winter, HP.; Aumayr, F.; Díez Muiño, R.; Juaristi, J. I.

2003-04-01

Total yields for kinetic electron emission (KE) have been determined for impact of hydrogen monomer-, dimer- and trimer-ions (impact energy armour in magnetic fusion devices. The data are compared with KE yields for impact of same projectile ions on atomically clean highly oriented pyrolytic graphite and polycrystalline gold. We discuss KE yields for the different targets if bombarded by equally fast molecular and atomic ions in view to "projectile molecular effects" (different yields per proton for equally fast atomic and molecular ions), which are expected from calculated electronic projectile energy losses in these target materials.

Ion transfer from an atmospheric pressure ion funnel into a mass spectrometer with different interface options: Simulation-based optimization of ion transmission efficiency.

Science.gov (United States)

Mayer, Thomas; Borsdorf, Helko

2016-02-15

We optimized an atmospheric pressure ion funnel (APIF) including different interface options (pinhole, capillary, and nozzle) regarding a maximal ion transmission. Previous computer simulations consider the ion funnel itself and do not include the geometry of the following components which can considerably influence the ion transmission into the vacuum stage. Initially, a three-dimensional computer-aided design (CAD) model of our setup was created using Autodesk Inventor. This model was imported to the Autodesk Simulation CFD program where the computational fluid dynamics (CFD) were calculated. The flow field was transferred to SIMION 8.1. Investigations of ion trajectories were carried out using the SDS (statistical diffusion simulation) tool of SIMION, which allowed us to evaluate the flow regime, pressure, and temperature values that we obtained. The simulation-based optimization of different interfaces between an atmospheric pressure ion funnel and the first vacuum stage of a mass spectrometer require the consideration of fluid dynamics. The use of a Venturi nozzle ensures the highest level of transmission efficiency in comparison to capillaries or pinholes. However, the application of radiofrequency (RF) voltage and an appropriate direct current (DC) field leads to process optimization and maximum ion transfer. The nozzle does not hinder the transfer of small ions. Our high-resolution SIMION model (0.01 mm grid unit(-1) ) under consideration of fluid dynamics is generally suitable for predicting the ion transmission through an atmospheric-vacuum system for mass spectrometry and enables the optimization of operational parameters. A Venturi nozzle inserted between the ion funnel and the mass spectrometer permits maximal ion transmission. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

Adsorption of Pb(II) ions from aqueous solution by native and activated bentonite: Kinetic, equilibrium and thermodynamic study

Energy Technology Data Exchange (ETDEWEB)

Kul, Ali Riza [Yuzuncu Yil University, Faculty of Art and Science, Department of Chemistry, 65080 Van (Turkey); Koyuncu, Huelya, E-mail: hkoyuncu@yyu.edu.tr [Forensic Medicine Foundation, Felek Street No. 45, 06300 Kecioren, Ankara (Turkey)

2010-07-15

In this study, the adsorption kinetics, equilibrium and thermodynamics of Pb(II) ions on native (NB) and acid activated (AAB) bentonites were examined. The specific surface areas, pore size and pore-size distributions of the samples were fully characterized. The adsorption efficiency of Pb(II) onto the NB and AAB was increased with increasing temperature. The kinetics of adsorption of Pb(II) ions was discussed using three kinetic models, the pseudo-first-order, the pseudo-second-order and the intra-particle diffusion model. The experimental data fitted very well the pseudo-second-order kinetic model. The initial sorption rate and the activation energy were also calculated. The activation energy of the sorption was calculated as 16.51 and 13.66 kJ mol{sup -1} for NB and AAB, respectively. Experimental results were also analysed by the Langmuir, Freundlich and Dubinin-Redushkevich (D-R) isotherm equations at different temperatures. R{sub L} separation factor for Langmuir and the n value for Freundlich isotherm show that Pb(II) ions are favorably adsorbed by NB and AAB. Thermodynamic quantities such as Gibbs free energy ({Delta}G), the enthalpy ({Delta}H) and the entropy change of sorption ({Delta}S) were determined as about -5.06, 10.29 and 0.017 kJ mol{sup -1} K{sup -1}, respectively for AAB. It was shown that the sorption processes were an endothermic reactions, controlled by physical mechanisms and spontaneously.

Electromagnetic computer simulations of collective ion acceleration by a relativistic electron beam

International Nuclear Information System (INIS)

Galvez, M.; Gisler, G.R.

1988-01-01

A 2.5 electromagnetic particle-in-cell computer code is used to study the collective ion acceleration when a relativistic electron beam is injected into a drift tube partially filled with cold neutral plasma. The simulations of this system reveals that the ions are subject to electrostatic acceleration by an electrostatic potential that forms behind the head of the beam. This electrostatic potential develops soon after the beam is injected into the drift tube, drifts with the beam, and eventually settles to a fixed position. At later times, this electrostatic potential becomes a virtual cathode. When the permanent position of the electrostatic potential is at the edge of the plasma or further up, then ions are accelerated forward and a unidirectional ion flow is obtained otherwise a bidirectional ion flow occurs. The ions that achieve higher energy are those which drift with the negative potential. When the plasma density is varied, the simulations show that optimum acceleration occurs when the density ratio between the beam (n b ) and the plasma (n o ) is unity. Simulations were carried out by changing the ion mass. The results of these simulations corroborate the hypothesis that the ion acceleration mechanism is purely electrostatic, so that the ion acceleration depends inversely on the charge particle mass. The simulations also show that the ion maximum energy increased logarithmically with the electron beam energy and proportional with the beam current

Effects of electrostatic interactions on ligand dissociation kinetics

Science.gov (United States)

Erbaş, Aykut; de la Cruz, Monica Olvera; Marko, John F.

2018-02-01

We study unbinding of multivalent cationic ligands from oppositely charged polymeric binding sites sparsely grafted on a flat neutral substrate. Our molecular dynamics simulations are suggested by single-molecule studies of protein-DNA interactions. We consider univalent salt concentrations spanning roughly a 1000-fold range, together with various concentrations of excess ligands in solution. To reveal the ionic effects on unbinding kinetics of spontaneous and facilitated dissociation mechanisms, we treat electrostatic interactions both at a Debye-Hückel (DH) (or implicit ions, i.e., use of an electrostatic potential with a prescribed decay length) level and by the more precise approach of considering all ionic species explicitly in the simulations. We find that the DH approach systematically overestimates unbinding rates, relative to the calculations where all ion pairs are present explicitly in solution, although many aspects of the two types of calculation are qualitatively similar. For facilitated dissociation (FD) (acceleration of unbinding by free ligands in solution) explicit-ion simulations lead to unbinding at lower free-ligand concentrations. Our simulations predict a variety of FD regimes as a function of free-ligand and ion concentrations; a particularly interesting regime is at intermediate concentrations of ligands where nonelectrostatic binding strength controls FD. We conclude that explicit-ion electrostatic modeling is an essential component to quantitatively tackle problems in molecular ligand dissociation, including nucleic-acid-binding proteins.

Kinetic description of a wiggler pumped ion-channel free electron laser

International Nuclear Information System (INIS)

Mehdian, H; Raghavi, A

2006-01-01

The wiggler pumped ion-channel free electron laser (WPIC-FEL) is treated and the classes of possible single-particle electron trajectories in this configuration are discussed in the paper. A new region of orbital stability is seen in the negative mass regime. A kinetic description of WPIC-FEL is given. Vlasov-Maxwell equations are solved to get the linear gain in a tenuous-beam limit, where the beam plasma frequency is much less than the radiation frequency and the self-field effects can be ignored

Influence of the interaction volume on the kinetic energy resolution of a velocity map imaging spectrometer

International Nuclear Information System (INIS)

Zhang Peng; Feng Zheng-Peng; Luo Si-Qiang; Wang Zhe

2016-01-01

We investigate the influence of the interaction volume on the energy resolution of a velocity map imaging spectrometer. The simulation results show that the axial interaction size has a significant influence on the resolution. This influence is increased for a higher kinetic energy. We further show that the radial interaction size has a minor influence on the energy resolution for the electron or ion with medium energy, but it is crucial for the resolution of the electron or ion with low kinetic energy. By tracing the flight trajectories we show how the electron or ion energy resolution is influenced by the interaction size. (paper)

3D nozzle flow simulations including state-to-state kinetics calculation

Science.gov (United States)

Cutrone, L.; Tuttafesta, M.; Capitelli, M.; Schettino, A.; Pascazio, G.; Colonna, G.

2014-12-01

In supersonic and hypersonic flows, thermal and chemical non-equilibrium is one of the fundamental aspects that must be taken into account for the accurate characterization of the plasma. In this paper, we present an optimized methodology to approach plasma numerical simulation by state-to-state kinetics calculations in a fully 3D Navier-Stokes CFD solver. Numerical simulations of an expanding flow are presented aimed at comparing the behavior of state-to-state chemical kinetics models with respect to the macroscopic thermochemical non-equilibrium models that are usually used in the numerical computation of high temperature hypersonic flows. The comparison is focused both on the differences in the numerical results and on the computational effort associated with each approach.

Large eddy simulation study of the kinetic energy entrainment by energetic turbulent flow structures in large wind farms

Science.gov (United States)

VerHulst, Claire; Meneveau, Charles

2014-02-01

In this study, we address the question of how kinetic energy is entrained into large wind turbine arrays and, in particular, how large-scale flow structures contribute to such entrainment. Previous research has shown this entrainment to be an important limiting factor in the performance of very large arrays where the flow becomes fully developed and there is a balance between the forcing of the atmospheric boundary layer and the resistance of the wind turbines. Given the high Reynolds numbers and domain sizes on the order of kilometers, we rely on wall-modeled large eddy simulation (LES) to simulate turbulent flow within the wind farm. Three-dimensional proper orthogonal decomposition (POD) analysis is then used to identify the most energetic flow structures present in the LES data. We quantify the contribution of each POD mode to the kinetic energy entrainment and its dependence on the layout of the wind turbine array. The primary large-scale structures are found to be streamwise, counter-rotating vortices located above the height of the wind turbines. While the flow is periodic, the geometry is not invariant to all horizontal translations due to the presence of the wind turbines and thus POD modes need not be Fourier modes. Differences of the obtained modes with Fourier modes are documented. Some of the modes are responsible for a large fraction of the kinetic energy flux to the wind turbine region. Surprisingly, more flow structures (POD modes) are needed to capture at least 40% of the turbulent kinetic energy, for which the POD analysis is optimal, than are needed to capture at least 40% of the kinetic energy flux to the turbines. For comparison, we consider the cases of aligned and staggered wind turbine arrays in a neutral atmospheric boundary layer as well as a reference case without wind turbines. While the general characteristics of the flow structures are robust, the net kinetic energy entrainment to the turbines depends on the presence and relative

High Energy Ion Bombardment Simulation Facility at the University of Pittsburgh

International Nuclear Information System (INIS)

McGruer, J.N.; Choyke, W.J.; Doyle, N.J.; Spitznagel, J.A.

1975-01-01

The High Energy Ion Bombardment Simulation (HEIBS) Facility located at the University of Pittsburgh is now operational. The E-22 tandem accelerator of the Nuclear Physics Laboratory, fitted with a UNIS source, provides the heavy high energy ions. An auxiliary Van de Graaff accelerator is used for the simultaneous production of He ions. Special features of the simulation laboratory are reported

Nonlinear turbulence theory and simulation of Buneman instability

International Nuclear Information System (INIS)

Yoon, P. H.; Umeda, T.

2010-01-01

In the present paper, the weak turbulence theory for reactive instabilities, formulated in a companion paper [P. H. Yoon, Phys. Plasmas 17, 112316 (2010)], is applied to the strong electron-ion two-stream (or Buneman) instability. The self-consistent theory involves quasilinear velocity space diffusion equation for the particles and nonlinear wave kinetic equation that includes quasilinear (or induced emission) term as well as nonlinear wave-particle interaction term (or a term that represents an induced scattering off ions). We have also performed one-dimensional electrostatic Vlasov simulation in order to benchmark the theoretical analysis. Under the assumption of self-similar drifting Gaussian distribution function for the electrons it is shown that the current reduction and the accompanying electron heating as well as electric field turbulence generation can be discussed in a self-consistent manner. Upon comparison with the Vlasov simulation result it is found that quasilinear wave kinetic equation alone is insufficient to account for the final saturation amplitude. Upon including the nonlinear scattering term in the wave kinetic equation, however, we find that a qualitative agreement with the simulation is recovered. From this, we conclude that the combined quasilinear particle diffusion plus induced emission and scattering (off ions) processes adequately account for the nonlinear development of the Buneman instability.

A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition

International Nuclear Information System (INIS)

Zheng Zheming; Stephens, Ryan M.; Braatz, Richard D.; Alkire, Richard C.; Petzold, Linda R.

2008-01-01

A hybrid multiscale kinetic Monte Carlo (HMKMC) method for speeding up the simulation of copper electrodeposition is presented. The fast diffusion events are simulated deterministically with a heterogeneous diffusion model which considers site-blocking effects of additives. Chemical reactions are simulated by an accelerated (tau-leaping) method for discrete stochastic simulation which adaptively selects exact discrete stochastic simulation for the appropriate reaction whenever that is necessary. The HMKMC method is seen to be accurate and highly efficient

Plasma simulation studies using multilevel physics models

International Nuclear Information System (INIS)

Park, W.; Belova, E.V.; Fu, G.Y.; Tang, X.Z.; Strauss, H.R.; Sugiyama, L.E.

1999-01-01

The question of how to proceed toward ever more realistic plasma simulation studies using ever increasing computing power is addressed. The answer presented here is the M3D (Multilevel 3D) project, which has developed a code package with a hierarchy of physics levels that resolve increasingly complete subsets of phase-spaces and are thus increasingly more realistic. The rationale for the multilevel physics models is given. Each physics level is described and examples of its application are given. The existing physics levels are fluid models (3D configuration space), namely magnetohydrodynamic (MHD) and two-fluids; and hybrid models, namely gyrokinetic-energetic-particle/MHD (5D energetic particle phase-space), gyrokinetic-particle-ion/fluid-electron (5D ion phase-space), and full-kinetic-particle-ion/fluid-electron level (6D ion phase-space). Resolving electron phase-space (5D or 6D) remains a future project. Phase-space-fluid models are not used in favor of δf particle models. A practical and accurate nonlinear fluid closure for noncollisional plasmas seems not likely in the near future. copyright 1999 American Institute of Physics

Two-dimensional particle simulation of negative ion extraction from a volume source

International Nuclear Information System (INIS)

Naitou, H.; Fukumasa, O.; Sakachou, K.; Mutou, K.

1995-01-01

Two-dimensional electrostatic particle simulation was done to study the extraction of negative ions from a volume plasma source. The simulation model is a rectangular system which consists of an extraction grid, a plasma grid, and a grounded wall. Full dynamics of electrons, ions, and negative ions are followed. Negative ions are extracted from the plasma region to the extraction grid through a slit in the plasma grid. For the lower value of extraction grid potential, the simulation results agree with the Child-Langumuir law, where the extracted negative ion current is proportional to the three-halves power of the potential of the extraction grid. For the higher value of extraction grid potential, the space charge effect of negative ions, which enter into the beamline at the top of the concavity of the positive ion boundary, reduces the negative ion current from the prediction of the Child-Langumuir law. ((orig.))

Superconducting qubits can be coupled and addressed as trapped ions

Science.gov (United States)

Liu, Y. X.; Wei, L. F.; Johansson, J. R.; Tsai, J. S.; Nori, F.

2009-03-01

Exploiting the intrinsic nonlinearity of superconducting Josephson junctions, we propose a scalable circuit with superconducting qubits (SCQs) which is very similar to the successful one now being used for trapped ions. The SCQs are coupled to the ``vibrational'' mode provided by a superconducting LC circuit or its equivalent (e.g., a superconducting quantum interference device). Both single-qubit rotations and qubit-LC-circuit couplings and/or decouplings can be controlled by the frequencies of the time-dependent magnetic fluxes. The circuit is scalable since the qubit-qubit interactions, mediated by the LC circuit, can be selectively performed, and the information transfer can be realized in a controllable way. [4pt] Y.X. Liu, L.F. Wei, J.R. Johansson, J.S. Tsai, F. Nori, Superconducting qubits can be coupled and addressed as trapped ions, Phys. Rev. B 76, 144518 (2007). URL: http://link.aps.org/abstract/PRB/v76/e144518

Experimental quantum simulations of many-body physics with trapped ions.

Science.gov (United States)

Schneider, Ch; Porras, Diego; Schaetz, Tobias

2012-02-01

Direct experimental access to some of the most intriguing quantum phenomena is not granted due to the lack of precise control of the relevant parameters in their naturally intricate environment. Their simulation on conventional computers is impossible, since quantum behaviour arising with superposition states or entanglement is not efficiently translatable into the classical language. However, one could gain deeper insight into complex quantum dynamics by experimentally simulating the quantum behaviour of interest in another quantum system, where the relevant parameters and interactions can be controlled and robust effects detected sufficiently well. Systems of trapped ions provide unique control of both the internal (electronic) and external (motional) degrees of freedom. The mutual Coulomb interaction between the ions allows for large interaction strengths at comparatively large mutual ion distances enabling individual control and readout. Systems of trapped ions therefore exhibit a prominent system in several physical disciplines, for example, quantum information processing or metrology. Here, we will give an overview of different trapping techniques of ions as well as implementations for coherent manipulation of their quantum states and discuss the related theoretical basics. We then report on the experimental and theoretical progress in simulating quantum many-body physics with trapped ions and present current approaches for scaling up to more ions and more-dimensional systems.

Kinetic Study on the Sorption of Te (IV), Ce (III) and Eu (III) on some Inorganic Ion Exchangers

International Nuclear Information System (INIS)

El-Sweify, F.H.; Shehata, M.K.K.; El-Shazly, E.A.A.

2008-01-01

The sorption behaviour of Te (IV), Ce (III) and Eu (III) on zirconium phosphate (Zr P) and ceric tungstate under various conditions was studied. Some factors affecting the sorption kinetics of the aforementioned metal ions on both ion exchangers were investigated. These factors were: hydrogen ion concentration in the absence of complexing agents, contact time, particle size of the two mentioned ion exchangers, metal in concentration and temperature. Radioactive isotopes were used for tracing the corresponding elements. Some physical parameters related to the sorption process were calculated from the obtained data

Exact Turbulence Law in Collisionless Plasmas: Hybrid Simulations

Science.gov (United States)

Hellinger, P.; Verdini, A.; Landi, S.; Franci, L.; Matteini, L.

2017-12-01

An exact vectorial law for turbulence in homogeneous incompressible Hall-MHD is derived and tested in two-dimensional hybrid simulations of plasma turbulence. The simulations confirm the validity of the MHD exact law in the kinetic regime, the simulated turbulence exhibits a clear inertial range on large scales where the MHD cascade flux dominates. The simulation results also indicate that in the sub-ion range the cascade continues via the Hall term and that the total cascade rate tends to decrease at around the ion scales, especially in high-beta plasmas. This decrease is like owing to formation of non-thermal features, such as collisionless ion energization, that can not be retained in the Hall MHD approximation.

Kinetics of ion exchange in the chelating resin Dowex A-1

International Nuclear Information System (INIS)

Matsuzuru, Hideo; Wadachi, Yoshiki

1975-01-01

The kinetics of ion exchanges of Ag + , Zn 2+ and Cr 3+ at extremely low concentrations on the chelating resin Dowex A-1 has been studied by means of finite volume method. The rate of exchanges for both Ag + and Zn 2+ is dependent on the ionic strength, particle size of the resin and reaction temperature. At higher ionic strength (0.1 - 0.05) the kinetics is controlled by particle diffusion, whereas at lower ionic one (0.01 - 0.001) film diffusion is predominant. The apparent activation energy obtained is 3.84 kcal/mol for Ag + and 3.91 kcal/mol for Zn 2+ . The exchange rate of Cr 3+ obeys a first-order rate equation independent of the ionic strength and particle size of the resin. The apparent activation energy is 15.5 kcal/mol. These results support the view that the rate-determining step of this reaction is chelate formation reaction. (auth.)

Statistical 3D damage accumulation model for ion implant simulators

CERN Document Server

Hernandez-Mangas, J M; Enriquez, L E; Bailon, L; Barbolla, J; Jaraiz, M

2003-01-01

A statistical 3D damage accumulation model, based on the modified Kinchin-Pease formula, for ion implant simulation has been included in our physically based ion implantation code. It has only one fitting parameter for electronic stopping and uses 3D electron density distributions for different types of targets including compound semiconductors. Also, a statistical noise reduction mechanism based on the dose division is used. The model has been adapted to be run under parallel execution in order to speed up the calculation in 3D structures. Sequential ion implantation has been modelled including previous damage profiles. It can also simulate the implantation of molecular and cluster projectiles. Comparisons of simulated doping profiles with experimental SIMS profiles are presented. Also comparisons between simulated amorphization and experimental RBS profiles are shown. An analysis of sequential versus parallel processing is provided.

Statistical 3D damage accumulation model for ion implant simulators

International Nuclear Information System (INIS)

Hernandez-Mangas, J.M.; Lazaro, J.; Enriquez, L.; Bailon, L.; Barbolla, J.; Jaraiz, M.

2003-01-01

A statistical 3D damage accumulation model, based on the modified Kinchin-Pease formula, for ion implant simulation has been included in our physically based ion implantation code. It has only one fitting parameter for electronic stopping and uses 3D electron density distributions for different types of targets including compound semiconductors. Also, a statistical noise reduction mechanism based on the dose division is used. The model has been adapted to be run under parallel execution in order to speed up the calculation in 3D structures. Sequential ion implantation has been modelled including previous damage profiles. It can also simulate the implantation of molecular and cluster projectiles. Comparisons of simulated doping profiles with experimental SIMS profiles are presented. Also comparisons between simulated amorphization and experimental RBS profiles are shown. An analysis of sequential versus parallel processing is provided

Simulation of electron cloud effects to heavy ion beams

Energy Technology Data Exchange (ETDEWEB)

Yaman, Fatih; Gjonaj, Erion; Weiland, Thomas [Technische Universitaet Darmstadt (Germany). Institut fuer Theorie Elektromagnetischer Felder

2011-07-01

Electron cloud (EC) driven instability can cause beam loss, emittance growth, trajectory change and wake fields. Mentioned crucial effects of EC motivated researchers to understand the EC build up mechanism and the effects of EC to the beam. This motivation also induced the progress of developing new simulation codes. EC simulations can roughly be divided into two classes such as, softwares whose goals are to simulate the build up of the EC during the passage of a bunch train and the codes which model the interaction of a bunch with an EC. The aim of this study is to simulate the effects of electron cloud (EC) on the dynamics of heavy ion beams which are used in heavy ion synchrotron (SIS-18) at GSI. To do this, a 3-D and self-consistent simulation program based on particle in cell (PIC) method is used. In the PIC cycle, accurate solution of the Maxwell equations is obtained by employing discontinuous Galerkin finite element method. As a model, we assumed a perfectly conducting beam pipe which was uniformly (or randomly) loaded with the electrons. Then as parallel with the realistic cases in SIS-18, a single bunch consisting of U{sup +73} ions was extracted which could propagate in this pipe. Due to EC-ion bunch interaction, electrons gained energy and their displacements were observed. Electric and magnetic field components and EC charge density were calculated, numerically.

Simulation of ion-beam induced defects in cuprate superconductors

International Nuclear Information System (INIS)

Dineva, M.; Marksteiner, M.; Lang, W.

2005-01-01

Full text: Heavy-ion irradiation of cuprate superconductors is well known to produce columnar defect tracks along which magnetic vortices can be pinned. Hence, this effect has a large potential for practical applications and can enhance the critical current of the high-temperature superconducting materials. On the other hand, little work has been devoted to light-ion irradiation of the new superconductors. Our previous experimental results have indicated a systematic change of electric transport properties when irradiating YBa 2 Cu 3 O 7 (YBCO) with 75 KEXV He + ions. The purpose of the present study is the investigation of the ion-target interactions with computer simulation programs based on the binary collision approximation. The program package SRIM (Stopping and Range of Ions in Matter) is widely used to simulate the impact of energetic ions (10 eV to 2 GeV) on a solid target using a quantum mechanical treatment of ion-atom collisions under the assumption of an unstructured target material. A similar program, MARLOWE, includes the exact crystalline structure of the target and, thus, is able to calculate ion channeling effects and angle dependences. Detailed results of the penetration range of ions into YBCO, scattering cascades, creation of vacancies and interstitials, are reported for various kinds of ions. One of the central results is that light ions with energy of about 80 KEXV can penetrate through thin films of the cuprate superconductors and create point defects, mainly by oxygen displacement. (author)

Coupling Chemical Kinetics and Flashes in Reactive, Thermal and Compositional Reservoir Simulation

DEFF Research Database (Denmark)

Kristensen, Morten Rode; Gerritsen, Margot G.; Thomsen, Per Grove

2007-01-01

of convergence and error test failures by more than 50% compared to direct integration without the new algorithm. To facilitate the algorithmic development we construct a virtual kinetic cell model. We use implicit one-step ESDIRK (Explicit Singly Diagonal Implicit Runge-Kutta) methods for integration...... of the kinetics. The kinetic cell model serves both as a tool for the development and testing of tailored solvers as well as a testbed for studying the interactions between chemical kinetics and phase behavior. A comparison between a Kvalue correlation based approach and a more rigorous equation of state based......Phase changes are known to cause convergence problems for integration of stiff kinetics in thermal and compositional reservoir simulations. We propose an algorithm for detection and location of phase changes based on discrete event system theory. The algorithm provides a robust way for handling...

Modification of structural chromosome mutations by zinc ions at wavelike kinetics of radiation mutagenesis in Crepis Capillaris seed cells

International Nuclear Information System (INIS)

Mustafaev, Kh. B.; Pomanov, V.P.

1979-01-01

The resting seeds Cr. capillaris have been irradiated by gamma rays in the 4 kR dose. Immediately after irradiation and within different terms of storage the seeds have been grown in the 3.5x10 -5 M solution ZnCl 2 and in the distilled water. Chromosome structural mutations in the K-mitosis of the first cell cycle have been studied. The frequency modification of chromosomal rearrangement by zinc ions at the waveline kinetics of the radiation mutagenesis is revealed as follows: zinc ions increase the mutation frequency at the points of waveline kinetics maximum and exert no influence at minimum points

Kinetic mix mechanisms in shock-driven inertial confinement fusion implosions

Energy Technology Data Exchange (ETDEWEB)

Rinderknecht, H. G.; Sio, H.; Li, C. K.; Zylstra, A. B.; Rosenberg, M. J.; Frenje, J. A.; Gatu Johnson, M.; Séguin, F. H.; Petrasso, R. D. [Plasma Science and Fusion Center, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Hoffman, N.; Kagan, G.; Molvig, K. [Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Betti, R.; Yu Glebov, V.; Meyerhofer, D. D.; Sangster, T. C.; Seka, W.; Stoeckl, C. [Laboratory for Laser Energetics, University of Rochester, Rochester, New York 14623 (United States); Bellei, C.; Amendt, P. [Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); and others

2014-05-15

Shock-driven implosions of thin-shell capsules, or “exploding pushers,” generate low-density, high-temperature plasmas in which hydrodynamic instability growth is negligible and kinetic effects can play an important role. Data from implosions of thin deuterated-plastic shells with hydroequivalent D{sup 3}He gas fills ranging from pure deuterium to pure {sup 3}He [H. G. Rinderknecht et al., Phys. Rev. Lett. 112, 135001 (2014)] were obtained to evaluate non-hydrodynamic fuel-shell mix mechanisms. Simulations of the experiments including reduced ion kinetic models support ion diffusion as an explanation for these data. Several additional kinetic mechanisms are investigated and compared to the data to determine which are important in the experiments. Shock acceleration of shell deuterons is estimated to introduce mix less than or comparable to the amount required to explain the data. Beam-target mechanisms are found to produce yields at most an order of magnitude less than the observations.

Surface-Coating Regulated Lithiation Kinetics and Degradation in Silicon Nanowires for Lithium Ion Battery

Energy Technology Data Exchange (ETDEWEB)

Luo, Langli; Yang, Hui; Yan, Pengfei; Travis, Jonathan J.; Lee, Younghee; Liu, Nian; Piper, Daniela M.; Lee, Se-Hee; Zhao, Peng; George, Steven M.; Zhang, Jiguang; Cui, Yi; Zhang, Sulin; Ban, Chunmei; Wang, Chong M.

2015-05-26

Silicon (Si)-based materials hold promise as the next-generation anodes for high-energy lithium (Li)-ion batteries. Enormous research efforts have been undertaken to mitigate the chemo-mechanical failure due to the large volume changes of Si during lithiation and delithiation cycles. It has been found nanostructured Si coated with carbon or other functional materials can lead to significantly improved cyclability. However, the underlying mechanism and comparative performance of different coatings remain poorly understood. Herein, using in situ transmission electron microscopy (TEM) through a nanoscale half-cell battery, in combination with chemo-mechanical simulation, we explored the effect of thin (~5 nm) alucone and Al2O3 coatings on the lithiation kinetics of Si nanowires (SiNWs). We observed that the alucone coating leads to a “V-shaped” lithiation front of the SiNWs , while the Al2O3 coating yields an “H-shaped” lithiation front. These observations indicate that the difference between the Li surface diffusivity and bulk diffusivity of the coatings dictates lithiation induced morphological evolution in the nanowires. Our experiments also indicate that the reaction rate in the coating layer can be the limiting step for lithiation and therefore critically influences the rate performance of the battery. Further, the failure mechanism of the Al2O3 coated SiNWs was also explored. Our studies shed light on the design of high capacity, high rate and long cycle life Li-ion batteries.

Novel wave/ion beam interaction approach to isotope separation

International Nuclear Information System (INIS)

Post, R.F.; Lowder, R.S.; Schwager, L.A.; Barr, W.L.; Warner, B.E.

1993-02-01

Numerical simulations and experimental studies have been made related to the possibility of employing an externally imposed electrostatic potential wave to separate isotopes. This wave/ion interaction is a sensitive function of the wave/ion difference velocity and for the appropriate wave amplitude and wave speed, a lighter faster isotope will be reflected by the wave to a higher energy while leaving heavier, slower isotopes virtually undisturbed in energy -- allowing subsequent ion separation by simple energy discrimination. In these experiments, a set of some 200 individual, electrodes, which surrounded a microamp beam of neon ions, was used to generate the wave. Measurements of the wave amplitudes needed for ion reflection and measurements of the final energies of those reflected ions are consistent with values expected from simple kinetic arguments and with the more detailed results of numeric simulations

Using Equation-Free Computation to Accelerate Network-Free Stochastic Simulation of Chemical Kinetics.

Science.gov (United States)

Lin, Yen Ting; Chylek, Lily A; Lemons, Nathan W; Hlavacek, William S

2018-06-21

The chemical kinetics of many complex systems can be concisely represented by reaction rules, which can be used to generate reaction events via a kinetic Monte Carlo method that has been termed network-free simulation. Here, we demonstrate accelerated network-free simulation through a novel approach to equation-free computation. In this process, variables are introduced that approximately capture system state. Derivatives of these variables are estimated using short bursts of exact stochastic simulation and finite differencing. The variables are then projected forward in time via a numerical integration scheme, after which a new exact stochastic simulation is initialized and the whole process repeats. The projection step increases efficiency by bypassing the firing of numerous individual reaction events. As we show, the projected variables may be defined as populations of building blocks of chemical species. The maximal number of connected molecules included in these building blocks determines the degree of approximation. Equation-free acceleration of network-free simulation is found to be both accurate and efficient.

Thermodynamic and kinetic simulation of transient liquid-phase bonding

Science.gov (United States)

Lindner, Brad

The use of numeric computational methods for the simulation of materials systems is becoming more prevalent and an understanding of these tools may soon be a necessity for Materials Engineers and Scientists. The applicability of numerical simulation methods to transient liquid-phase (TLP) bonding is evaluated using a type 316L/MBF-51 material system. The comparisons involve the calculation of bulk diffusivities, tracking of interface positions during dissolution, widening, and isothermal solidification stages, as well as comparison of elemental composition profiles. The simulations were performed with Thermo-Calc and DICTRA software packages and the experiments with differential scanning calorimetry (DSC), scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and optical microscopic methods. Analytical methods are also discussed to enhance understanding. The results of the investigation show that while general agreement between simulations and experiments can be obtained, assumptions made with the simulation programs may cause difficulty in interpretation of the results unless the user has sufficient, mathematical, thermodynamic, kinetic, and simulation background.

Molecular dynamics simulations of the role of electronic losses in damage creation of ion irradiated Tungsten

International Nuclear Information System (INIS)

Maya, P.N.; Deshpande, S.P

2014-01-01

Damage creation due to the irradiation of 14 MeV fusion neutrons and the subsequent mechanical failure and alteration of the fuel retention properties of tungsten plasma-facing materials is one of the major concerns of the fusion reactors. In addition to nuclear reactions and the subsequent transmutations, the energetic neutron impars its kinetic energy either partly or completely to a lattice tungsten atom thereby creating a primary knock-on atom (PKA) which, is considered as the onset of damage creation in the lattice. The PKA continues to undergo collisions with the lattice atoms which eventually leads to a collision cascade. In order to understand the collision process, one often simulates such systems using surrogate ions, such as energetic W ions itself, in particle accelerators and due to the experimental constraints (such as the stability of the beam) one often has to opt for high energetic ion beams (∼ 30 MeV) which surpasses the PKA energies created by neutron (∼100s of KeV) in W. Hence it is important to distinguish how the very high energetic tungsten atoms interact with the lattice atoms in comparison with the low energy PKA created by the neutron. One of the key difference is that at higher energies the electronic losses become important which decides the collision dynamics. In this presentation the effect of electronic losses in the damage creation using molecular dynamics simulations have been discussed

Kinetic Monte Carlo Simulation of Cation Diffusion in Low-K Ceramics

Science.gov (United States)

Good, Brian

2013-01-01

Low thermal conductivity (low-K) ceramic materials are of interest to the aerospace community for use as the thermal barrier component of coating systems for turbine engine components. In particular, zirconia-based materials exhibit both low thermal conductivity and structural stability at high temperature, making them suitable for such applications. Because creep is one of the potential failure modes, and because diffusion is a mechanism by which creep takes place, we have performed computer simulations of cation diffusion in a variety of zirconia-based low-K materials. The kinetic Monte Carlo simulation method is an alternative to the more widely known molecular dynamics (MD) method. It is designed to study "infrequent-event" processes, such as diffusion, for which MD simulation can be highly inefficient. We describe the results of kinetic Monte Carlo computer simulations of cation diffusion in several zirconia-based materials, specifically, zirconia doped with Y, Gd, Nb and Yb. Diffusion paths are identified, and migration energy barriers are obtained from density functional calculations and from the literature. We present results on the temperature dependence of the diffusivity, and on the effects of the presence of oxygen vacancies in cation diffusion barrier complexes as well.

Simulations of negative hydrogen ion sources

Science.gov (United States)

Demerdjiev, A.; Goutev, N.; Tonev, D.

2018-05-01

The development and the optimisation of negative hydrogen/deuterium ion sources goes hand in hand with modelling. In this paper a brief introduction on the physics and types of different sources, and on the Kinetic and Fluid theories for plasma description is made. Examples of some recent models are considered whereas the main emphasis is on the model behind the concept and design of a matrix source of negative hydrogen ions. At the Institute for Nuclear Research and Nuclear Energy of the Bulgarian Academy of Sciences a new cyclotron center is under construction which opens new opportunities for research. One of them is the development of plasma sources for additional proton beam acceleration. We have applied the modelling technique implemented in the aforementioned model of the matrix source to a microwave plasma source exemplifying a plasma filled array of cavities made of a dielectric material with high permittivity. Preliminary results for the distribution of the plasma parameters and the φ component of the electric field in the plasma are obtained.

WE-H-BRA-09: Application of a Modified Microdosimetric-Kinetic Model to Analyze Relative Biological Effectiveness of Ions Relevant to Light Ion Therapy Using the Particle Heavy Ion Transport System

Energy Technology Data Exchange (ETDEWEB)

Butkus, M [Yale-New Haven Hospital, New Haven, CT (United States); Palmer, T [Oregon State University, Corvallis, OR (United States)

2016-06-15

Purpose: To evaluate the dose and biological effectiveness of various ions that could potentially be used for actively scanned particle therapy. Methods: The PHITS Monte Carlo code paired with a microscopic analytical function was used to determine probability distribution functions of the lineal energy in 0.3µm diameter spheres throughout a water phantom. Twenty million primary particles for 1H beams and ten million particles for 4He, 7Li, 10B, 12C, 14N, 16O, and 20Ne were simulated for 0.6cm diameter pencil beams. Beam energies corresponding to Bragg peak depths of 50, 100, 150, 200, 250, and 300mm were used and evaluated transversely every millimeter and radially in annuli with outer radius of 1.0, 2.0, 3.0, 3.2, 3.4, 3.6, 4.0, 5.0, 10.0, 15.0, 20.0 and 25.0mm. The acquired probability distributions were reduced to dose-mean lineal energies and applied to the modified microdosimetric kinetic model for five different cell types to calculate relative biological effectiveness (RBE) compared to 60Co beams at the 10% survival threshold. The product of the calculated RBEs and the simulated physical dose was taken to create biological dose and comparisons were then made between the various ions. Results: Transversely, the 10B beam was seen to minimize relative biological dose in both the constant and accelerated dose change regions, proximal to the Bragg Peak, for all beams traveling greater than 50mm. For the 50mm beam, 7Li was seen to provide the most optimal biological dose profile. Radially small fluctuations (<4.2%) were seen in RBE while physical dose was greater than 1% for all beams. Conclusion: Even with the growing usage of 12C, it may not be the most optimal ion in all clinical situations. Boron was calculated to have slightly enhanced RBE characteristics, leading to lower relative biological doses.

Energy deposition by heavy ions: additivity of kinetic and potential energy contributions in hillock formation on CaF2.

Science.gov (United States)

Wang, Y Y; Grygiel, C; Dufour, C; Sun, J R; Wang, Z G; Zhao, Y T; Xiao, G Q; Cheng, R; Zhou, X M; Ren, J R; Liu, S D; Lei, Y; Sun, Y B; Ritter, R; Gruber, E; Cassimi, A; Monnet, I; Bouffard, S; Aumayr, F; Toulemonde, M

2014-07-18

Modification of surface and bulk properties of solids by irradiation with ion beams is a widely used technique with many applications in material science. In this study, we show that nano-hillocks on CaF2 crystal surfaces can be formed by individual impact of medium energy (3 and 5 MeV) highly charged ions (Xe(22+) to Xe(30+)) as well as swift (kinetic energies between 12 and 58 MeV) heavy xenon ions. For very slow highly charged ions the appearance of hillocks is known to be linked to a threshold in potential energy (Ep) while for swift heavy ions a minimum electronic energy loss per unit length (Se) is necessary. With our results we bridge the gap between these two extreme cases and demonstrate, that with increasing energy deposition via Se the Ep-threshold for hillock production can be lowered substantially. Surprisingly, both mechanisms of energy deposition in the target surface seem to contribute in an additive way, which can be visualized in a phase diagram. We show that the inelastic thermal spike model, originally developed to describe such material modifications for swift heavy ions, can be extended to the case where both kinetic and potential energies are deposited into the surface.

Coulomb-driven energy boost of heavy ions for laser-plasma acceleration.

Science.gov (United States)

Braenzel, J; Andreev, A A; Platonov, K; Klingsporn, M; Ehrentraut, L; Sandner, W; Schnürer, M

2015-03-27

An unprecedented increase of kinetic energy of laser accelerated heavy ions is demonstrated. Ultrathin gold foils have been irradiated by an ultrashort laser pulse at a peak intensity of 8×10^{19}  W/  cm^{2}. Highly charged gold ions with kinetic energies up to >200  MeV and a bandwidth limited energy distribution have been reached by using 1.3 J laser energy on target. 1D and 2D particle in cell simulations show how a spatial dependence on the ion's ionization leads to an enhancement of the accelerating electrical field. Our theoretical model considers a spatial distribution of the ionization inside the thin target, leading to a field enhancement for the heavy ions by Coulomb explosion. It is capable of explaining the energy boost of highly charged ions, enabling a higher efficiency for the laser-driven heavy ion acceleration.

An assessment of ion temperature measurements in the boundary of the Alcator C-Mod tokamak and implications for ion fluid heat flux limiters

International Nuclear Information System (INIS)

Brunner, D; LaBombard, B; Churchill, R M; Hughes, J; Lipschultz, B; Ochoukov, R; Theiler, C; Walk, J; Rognlien, T D; Umansky, M V; Whyte, D

2013-01-01

The ion temperature is not frequently measured in the boundary of magnetic fusion devices. Comparisons among different ion temperature techniques and simulations are even rarer. Here we present a comparison of ion temperature measurements in the boundary of the Alcator C-Mod tokamak from three different diagnostics: charge exchange recombination spectroscopy (CXRS), an ion sensitive probe (ISP), and a retarding field analyzer (RFA). Comparison between CXRS and the ISP along with close examination of the ISP measurements reveals that the ISP is space charge limited. It is thus unable to measure ion temperature in the high density (>10 19 m −3 ) boundary plasma of C-Mod with its present geometry. Comparison of ion temperatures measured by CXRS and the RFA shows fair agreement. Ion and electron parallel heat flow is analyzed with a simple 1D fluid code. The code takes divertor measurements as input and results are compared to the measured ratios of upstream ion to electron temperature, as inferred respectively by CXRS and a Langmuir probe. The analysis reveals the limits of the fluid model at high Knudsen number. The upstream temperature ratio is under predicted by a factor of 2. Heat flux limiters (kinetic corrections) to the fluid model are necessary to match experimental data. The values required are found to be close to those reported in kinetic simulations. The 1D code is benchmarked against the 2D plasma fluid code UEDGE with good agreement. (paper)

An assessment of ion temperature measurements in the boundary of the Alcator C-Mod tokamak and implications for ion fluid heat flux limiters

Science.gov (United States)

Brunner, D.; LaBombard, B.; Churchill, R. M.; Hughes, J.; Lipschultz, B.; Ochoukov, R.; Rognlien, T. D.; Theiler, C.; Walk, J.; Umansky, M. V.; Whyte, D.

2013-09-01

The ion temperature is not frequently measured in the boundary of magnetic fusion devices. Comparisons among different ion temperature techniques and simulations are even rarer. Here we present a comparison of ion temperature measurements in the boundary of the Alcator C-Mod tokamak from three different diagnostics: charge exchange recombination spectroscopy (CXRS), an ion sensitive probe (ISP), and a retarding field analyzer (RFA). Comparison between CXRS and the ISP along with close examination of the ISP measurements reveals that the ISP is space charge limited. It is thus unable to measure ion temperature in the high density (>1019 m-3) boundary plasma of C-Mod with its present geometry. Comparison of ion temperatures measured by CXRS and the RFA shows fair agreement. Ion and electron parallel heat flow is analyzed with a simple 1D fluid code. The code takes divertor measurements as input and results are compared to the measured ratios of upstream ion to electron temperature, as inferred respectively by CXRS and a Langmuir probe. The analysis reveals the limits of the fluid model at high Knudsen number. The upstream temperature ratio is under predicted by a factor of 2. Heat flux limiters (kinetic corrections) to the fluid model are necessary to match experimental data. The values required are found to be close to those reported in kinetic simulations. The 1D code is benchmarked against the 2D plasma fluid code UEDGE with good agreement.

Ion induced electron emission statistics under Agm- cluster bombardment of Ag

Science.gov (United States)

Breuers, A.; Penning, R.; Wucher, A.

2018-05-01

The electron emission from a polycrystalline silver surface under bombardment with Agm- cluster ions (m = 1, 2, 3) is investigated in terms of ion induced kinetic excitation. The electron yield γ is determined directly by a current measurement method on the one hand and implicitly by the analysis of the electron emission statistics on the other hand. Successful measurements of the electron emission spectra ensure a deeper understanding of the ion induced kinetic electron emission process, with particular emphasis on the effect of the projectile cluster size to the yield as well as to emission statistics. The results allow a quantitative comparison to computer simulations performed for silver atoms and clusters impinging onto a silver surface.

Design and numerical simulation of the electromagnetic field of linear anode layer ion source

International Nuclear Information System (INIS)

Wang Lisheng; Tang Deli; Cheng Changming

2006-01-01

The principle of anode layer ion source for etching, pre-cleaning and ion beam assisted deposition was described. The influence of the magnetic field on the performance of anode layer ion source was analyzed. Design of the magnetic loop for the linear anode layer ion source was given. The electromagnetic field distribution of the ion source was simulated by means of ANSYS code and the simulation results were in agreement with experimental ones. The numerical simulation results of the electromagnetic field are useful for improving the anode layer ion source. (authors)

Aluminum corrosion product release kinetics

Energy Technology Data Exchange (ETDEWEB)

Edwards, Matt, E-mail: Matthew.Edwards@cnl.ca; Semmler, Jaleh; Guzonas, Dave; Chen, Hui Qun; Toor, Arshad; Hoendermis, Seanna

2015-07-15

Highlights: • Release of Al corrosion product was measured in simulated post-LOCA sump solutions. • Increased boron was found to enhance Al release kinetics at similar pH. • Models of Al release as functions of time, temperature, and pH were developed. - Abstract: The kinetics of aluminum corrosion product release was examined in solutions representative of post-LOCA sump water for both pressurized water and pressurized heavy-water reactors. Coupons of AA 6061 T6 were exposed to solutions in the pH 7–11 range at 40, 60, 90 and 130 °C. Solution samples were analyzed by inductively coupled plasma atomic emission spectroscopy, and coupon samples were analyzed by secondary ion mass spectrometry. The results show a distinct “boron effect” on the release kinetics, expected to be caused by an increase in the solubility of the aluminum corrosion products. New models were developed to describe both sets of data as functions of temperature, time, and pH (where applicable)

Simulation and beam line experiments for the superconducting ECR ion source VENUS

International Nuclear Information System (INIS)

Todd, Damon S.; Leitner, Daniela; Grote, David P.; Lyneis, ClaudeM.

2007-01-01

The particle-in-cell code Warp has been enhanced to incorporate both two- and three-dimensional sheath extraction models giving Warp the capability of simulating entire ion beam transport systems including the extraction of beams from plasma sources. In this article we describe a method of producing initial ion distributions for plasma extraction simulations in electron cyclotron resonance (ECR) ion sources based on experimentally measured sputtering on the source biased disc. Using this initialization method, we present preliminary results for extraction and transport simulations of an oxygen beam and compare them with experimental beam imaging on a quartz viewing plate for the superconducting ECR ion source VENUS

Temporal acceleration of spatially distributed kinetic Monte Carlo simulations

International Nuclear Information System (INIS)

Chatterjee, Abhijit; Vlachos, Dionisios G.

2006-01-01

The computational intensity of kinetic Monte Carlo (KMC) simulation is a major impediment in simulating large length and time scales. In recent work, an approximate method for KMC simulation of spatially uniform systems, termed the binomial τ-leap method, was introduced [A. Chatterjee, D.G. Vlachos, M.A. Katsoulakis, Binomial distribution based τ-leap accelerated stochastic simulation, J. Chem. Phys. 122 (2005) 024112], where molecular bundles instead of individual processes are executed over coarse-grained time increments. This temporal coarse-graining can lead to significant computational savings but its generalization to spatially lattice KMC simulation has not been realized yet. Here we extend the binomial τ-leap method to lattice KMC simulations by combining it with spatially adaptive coarse-graining. Absolute stability and computational speed-up analyses for spatial systems along with simulations provide insights into the conditions where accuracy and substantial acceleration of the new spatio-temporal coarse-graining method are ensured. Model systems demonstrate that the r-time increment criterion of Chatterjee et al. obeys the absolute stability limit for values of r up to near 1

Z-petawatt driven ion beam radiography development.

Energy Technology Data Exchange (ETDEWEB)

Schollmeier, Marius; Geissel, Matthias; Rambo, Patrick K.; Schwarz, Jens; Sefkow, Adam B.

2013-09-01

Laser-driven proton radiography provides electromagnetic field mapping with high spatiotemporal resolution, and has been applied to many laser-driven High Energy Density Physics (HEDP) experiments. Our report addresses key questions about the feasibility of ion radiography at the Z-Accelerator (%E2%80%9CZ%E2%80%9D), concerning laser configuration, hardware, and radiation background. Charged particle tracking revealed that radiography at Z requires GeV scale protons, which is out of reach for existing and near-future laser systems. However, it might be possible to perform proton deflectometry to detect magnetic flux compression in the fringe field region of a magnetized liner inertial fusion experiment. Experiments with the Z-Petawatt laser to enhance proton yield and energy showed an unexpected scaling with target thickness. Full-scale, 3D radiation-hydrodynamics simulations, coupled to fully explicit and kinetic 2D particle-in-cell simulations running for over 10 ps, explain the scaling by a complex interplay of laser prepulse, preplasma, and ps-scale temporal rising edge of the laser.

Analysis of retarding field energy analyzer transmission by simulation of ion trajectories

Science.gov (United States)

van de Ven, T. H. M.; de Meijere, C. A.; van der Horst, R. M.; van Kampen, M.; Banine, V. Y.; Beckers, J.

2018-04-01

Retarding field energy analyzers (RFEAs) are used routinely for the measurement of ion energy distribution functions. By contrast, their ability to measure ion flux densities has been considered unreliable because of lack of knowledge about the effective transmission of the RFEA grids. In this work, we simulate the ion trajectories through a three-gridded RFEA using the simulation software SIMION. Using idealized test cases, it is shown that at high ion energy (i.e., >100 eV) the transmission is equal to the optical transmission rather than the product of the individual grid transparencies. Below 20 eV, ion trajectories are strongly influenced by the electric fields in between the grids. In this region, grid alignment and ion focusing effects contribute to fluctuations in transmission with ion energy. Subsequently the model has been used to simulate the transmission and energy resolution of an experimental RFEA probe. Grid misalignments reduce the transmission fluctuations at low energy. The model predicts the minimum energy resolution, which has been confirmed experimentally by irradiating the probe with a beam of ions with a small energy bandwidth.

Fluorescence kinetics and positron annihilation kinetics investigations in cadmium sulfide crystals

Energy Technology Data Exchange (ETDEWEB)

Grillot, E; Bancie-Grillot, M; Egee, M [Reims Univ., 51 (France)

1976-03-01

Fluorescence kinetics and positrons annihilation kinetics investigations on CdS crystals, either very pure or with increasing contents of Ag-ions, led to similar and complementary results. Ag-ions mainly fill the cadmium vacancies of the lattice, building red emission luminogene centres, while green 'edge-emission' ones are destroyed. These latter, which involve an excited level active for high energy series fluorescence, seems actually related to cadmium vacancies.

The singing comet 67P: utilizing fully kinetic simulations to study its interaction with the solar wind plasma

Science.gov (United States)

Deca, J.; Divin, A. V.; Horanyi, M.; Henri, P.

2016-12-01

We present preliminary results of the first 3-D fully kinetic and electromagnetic simulations of the solar wind interaction with 67P/Churyumov-Gerasimenko at 3 AU, before the comet transitions into its high-activity phase. We focus on the global cometary environment and the electron-kinetic activity of the interaction. In addition to the background solar wind plasma flow, our model includes also plasma-driven ionization of cometary neutrals and collisional effects. We approximate mass loading of cold cometary oxygen and hydrogen using a hyperbolic relation with distance to the comet. We consider two primary cases: a weak outgassing comet (with the peak ion density 10x the solar wind density) and a moderately outgassing comet (with the peak ion density 50x the solar wind density). The weak comet is characterized by the formation of a narrow region containing a compressed solar wind (the density of the solar wind ion population is 3x the value far upstream of the comet) and a magnetic barrier ( 2x to 4x the interplanetary magnetic field). Blobs of plasma are detached continuously from this sheath region. Standing electromagnetic waves are excited in the cometary wake due to a strong anisotropy in the plasma pressure, as the density and the magnetic field magnitude are anti-correlated.The moderate mass-loading case shows more dynamics at the dayside region. The stagnation of the solar wind flow is accompanied by the formation of elongated density stripes, indicating the presence of a Rayleigh-Taylor instability. These density cavities are elongated in the direction of the magnetic field and encompass the dayside ionopause. To conclude, we believe that our results provide vital information to disentangle the observations made by the Rosetta spacecraft and compose a global solar wind - comet interaction model.

Simulations of Hall reconnection in partially ionized plasmas

Science.gov (United States)

Innocenti, Maria Elena; Jiang, Wei; Lapenta, Giovanni

2017-04-01

Magnetic reconnection occurs in the Hall, partially ionized regime in environments as diverse as molecular clouds, protostellar disks and regions of the solar chromosphere. While much is known about Hall reconnection in fully ionized plasmas, Hall reconnection in partially ionized plasmas is, in comparison, still relatively unexplored. This notwithstanding the fact that partial ionization is expected to affect fundamental processes in reconnection such as the transition from the slow, fluid to the fast, kinetic regime, the value of the reconnection rate and the dimensions of the diffusion regions [Malyshkin and Zweibel 2011 , Zweibel et al. 2011]. We present here the first, to our knowledge, fully kinetic simulations of Hall reconnection in partially ionized plasmas. The interaction of electrons and ions with the neutral background is realistically modelled via a Monte Carlo plug-in coded into the semi-implicit, fully kinetic code iPic3D [Markidis 2010]. We simulate a plasma with parameters compatible with the MRX experiments illustrated in Zweibel et al. 2011 and Lawrence et al. 2013, to be able to compare our simulation results with actual experiments. The gas and ion temperature is T=3 eV, the ion to electron temperature ratio is Tr=0.44, ion and electron thermal velocities are calculated accordingly resorting to a reduced mass ratio and a reduced value of the speed of light to reduce the computational costs of the simulations. The initial density of the plasma is set at n= 1.1 1014 cm-3 and is then left free to change during the simulation as a result of gas-plasma interaction. A set of simulations with initial ionisation percentage IP= 0.01, 0.1, 0.2, 0.6 is presented and compared with a reference simulation where no background gas is present (full ionization). In this first set of simulations, we assume to be able to externally control the initial relative densities of gas and plasma. Within this parameter range, the ion but not the electron population is

Kinetics modeling of precipitation with characteristic shape during post-implantation annealing

Directory of Open Access Journals (Sweden)

Kun-Dar Li

2015-11-01

Full Text Available In this study, we investigated the precipitation with characteristic shape in the microstructure during post-implantation annealing via a theoretical modeling approach. The processes of precipitates formation and evolution during phase separation were based on a nucleation and growth mechanism of atomic diffusion. Different stages of the precipitation, including the nucleation, growth and coalescence, were distinctly revealed in the numerical simulations. In addition, the influences of ion dose, temperature and crystallographic symmetry on the processes of faceted precipitation were also demonstrated. To comprehend the kinetic mechanism, the simulation results were further analyzed quantitatively by the Kolmogorov-Johnson-Mehl-Avrami (KJMA equation. The Avrami exponents obtained from the regression curves varied from 1.47 to 0.52 for different conditions. With the increase of ion dose and temperature, the nucleation and growth of precipitations were expedited in accordance with the shortened incubation time and the raised coefficient of growth rate. A miscellaneous shape of precipitates in various crystallographic symmetry systems could be simulated through this anisotropic model. From the analyses of the kinetics, more fundamental information about the nucleation and growth mechanism of faceted precipitation during post-implantation annealing was acquired for future application.

Kinetics of F center annealing and colloid formation in Al{sub 2}O{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Kotomin, E.A., E-mail: kotomin@latnet.lv [Institute of Solid State Physics, Kengaraga 8, Riga LV 1063 (Latvia); Kuzovkov, V.N.; Popov, A.I. [Institute of Solid State Physics, Kengaraga 8, Riga LV 1063 (Latvia); Vila, R. [CIEMAT, Madrid (Spain)

2016-05-01

The diffusion-controlled kinetics of the F center annealing in Al{sub 2}O{sub 3} (sapphire, corundum) is simulated theoretically for the two regimes: after neutron irradiation when the immobile F centers are annihilated with complementary defects – mobile interstitial oxygen ions, and in thermochemically reduced (additively colored) crystals where mobile F centers aggregate and create the metal colloids. A comparison of the experimental and theoretical kinetics allowed us to estimate the migration energies for the F centers and interstitial oxygen ions. It is obtained that the pre-exponents in diffusion coefficients for defects in different neutron irradiated samples can vary by two orders of magnitude which is attributed by presence of numerous traps for mobile interstitial oxygen ions.

Molecular projectile effects for kinetic electron emission from carbon- and metal-surfaces bombarded by slow hydrogen ions

International Nuclear Information System (INIS)

Cernusca, S.; Winter, H.P.; Aumayr, F.; Diez Muino, R.; Juaristi, J.I.

2003-01-01

Total yields for kinetic electron emission (KE) have been determined for impact of hydrogen monomer-, dimer- and trimer-ions (impact energy <10 keV) on atomically clean surfaces of carbon-fiber inforced graphite used as first-wall armour in magnetic fusion devices. The data are compared with KE yields for impact of same projectile ions on atomically clean highly oriented pyrolytic graphite and polycrystalline gold. We discuss KE yields for the different targets if bombarded by equally fast molecular and atomic ions in view to 'projectile molecular effects' (different yields per proton for equally fast atomic and molecular ions), which are expected from calculated electronic projectile energy losses in these target materials

Molecular projectile effects for kinetic electron emission from carbon- and metal-surfaces bombarded by slow hydrogen ions

CERN Document Server

Cernusca, S; Aumayr, F; Diez-Muino, R; Juaristi, J I

2003-01-01

Total yields for kinetic electron emission (KE) have been determined for impact of hydrogen monomer-, dimer- and trimer-ions (impact energy <10 keV) on atomically clean surfaces of carbon-fiber inforced graphite used as first-wall armour in magnetic fusion devices. The data are compared with KE yields for impact of same projectile ions on atomically clean highly oriented pyrolytic graphite and polycrystalline gold. We discuss KE yields for the different targets if bombarded by equally fast molecular and atomic ions in view to 'projectile molecular effects' (different yields per proton for equally fast atomic and molecular ions), which are expected from calculated electronic projectile energy losses in these target materials.

Kinetic and Thermodynamic Studies for the Removal of Europium Ions from Waste Solution Using Some Local Clay Minerals

International Nuclear Information System (INIS)

El-Kamash, A.M.; El-Masry, E.H.; El-Dessouky, M.I.

2008-01-01

Thermodynamic and kinetic investigations on the removal of Eu 3+ ions from aqueous waste solution using bentonite and sandstone, as local clay minerals, has been done using batch technique. The influences of ph, contact time between liquid and solid phases, initial metal ion concentration, and temperature have been evaluated. Pseudo first-order and pseudo second-order kinetic models were used to analyze the sorption rate data and the results showed that the pseudo second-order model is best correlate the kinetic data. Equilibrium isotherms were determined to assess the maximum sorption capacity of bentonite and sandstone and the equilibrium sorption data were analyzed using Freundlich, Langmuir and Dubinin-Radushkevich (D-R) isotherm models. All tested models fit the data reasonably well in terms of regression coefficients. The maximum sorption capacity of bentonite was found to be greater than that of sandstone and the mean free energy is in all cases in the range corresponding to the ion exchange type of sorption. Sorption studies were also performed at different temperatures to obtain the thermodynamic parameters of the process. The numerical value of δG degree decreases with an increase in temperature, indicating that the sorption reaction is more favorable at higher temperature. The positive values of δH degree correspond to the endothermic nature of the sorption process

A Capacity Fading Model of Lithium-Ion Battery Cycle Life Based on the Kinetics of Side Reactions for Electric Vehicle Applications

International Nuclear Information System (INIS)

Gu, Weijun; Sun, Zechang; Wei, Xuezhe; Dai, Haifeng

2014-01-01

Highlights: • Describe the aging mechanism of lithium-ion battery with electrochemical kinetics. • Establish the fading rate equation based on Eyring Equation. • The established equation is applicable to any reaction order. • Integrate the internal kinetics with external degradation characteristics. - Abstract: Battery life prediction is one of the critical issues that restrict the development of electric vehicles. Among the typical battery life models, the mechanism model focusing on the internal physical or electrochemical processes has a stronger theoretical foundation and greater accuracy. The empirical formula, which relies on the simplified mechanism, has a concise model structure and more flexibility in vehicle applications. However, the internal aging mechanism rarely correlates with the external operating characteristics. Based on the summary of the capacity fading mechanism and the reasoning of the internal kinetics of side reactions during the aging process, a lifetime model of the lithium-ion battery is established in this paper. The solutions to the vital parameters based on the external accelerated life testing results are also presented. The testing sample is a manganese oxide lithium-ion battery of 8 Ah. The validation results indicated that the life model established in this paper can describe the capacity fading law of the lithium-ion battery and the operability and accuracy for vehicle applications

Theory of kinetics and equilibrium of ion exchange-adsorption and mechanism of extracting uranium from sea-water with titanic gel

International Nuclear Information System (INIS)

Ai Hongtao

1989-01-01

An isothermal equation for ion exchange-adsorption is derived by mass action law. The equation can be used to sum up empirical and semiempirical formulas of the exchange adsorption, such as Gapon Equation, Sips Formula, Langmuir Equation and Freundlich Formula. In this paper, by adopting the ion exchange reaction to act as the determining step of the ion exchange adsorption kinetics, and exchange-adsorption kinetics equation is derived. It is verified by he results of a series of experiments in which uranium is extracted form enriched sea-water and natural sea-water with hydrous titanium oxide (titanic gel). This equation can be used to explain not only the results of test which have been applied to prove fast intraparticle diffusion of liquid film deffusion mechanism, but also test data which can be expalined by the co-controlling fast intraparticle and liquid film diffusion, and the kinetic data which can not be clarified by diffusion mechanism. It is proposed that the mechanism of the exchange adsorption of uranium from sea-water with titanic gel is a cationic exchange reaction. A method for calculating the quantity of exchange-adsorption at equilibrium is also given

Ion bombardment induced smoothing of amorphous metallic surfaces: Experiments versus computer simulations

International Nuclear Information System (INIS)

Vauth, Sebastian; Mayr, S. G.

2008-01-01

Smoothing of rough amorphous metallic surfaces by bombardment with heavy ions in the low keV regime is investigated by a combined experimental-simulational study. Vapor deposited rough amorphous Zr 65 Al 7.5 Cu 27.5 films are the basis for systematic in situ scanning tunneling microscopy measurements on the smoothing reaction due to 3 keV Kr + ion bombardment. The experimental results are directly compared to the predictions of a multiscale simulation approach, which incorporates stochastic rate equations of the Langevin type in combination with previously reported classical molecular dynamics simulations [Phys. Rev. B 75, 224107 (2007)] to model surface smoothing across length and time scales. The combined approach of experiments and simulations clearly corroborates a key role of ion induced viscous flow and ballistic effects in low keV heavy ion induced smoothing of amorphous metallic surfaces at ambient temperatures

Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues

Directory of Open Access Journals (Sweden)

Antonio Tripodi

2017-05-01

Full Text Available Process simulation represents an important tool for plant design and optimization, either applied to well established or to newly developed processes. Suitable thermodynamic packages should be selected in order to properly describe the behavior of reactors and unit operations and to precisely define phase equilibria. Moreover, a detailed and representative kinetic scheme should be available to predict correctly the dependence of the process on its main variables. This review points out some models and methods for kinetic analysis specifically applied to the simulation of catalytic processes, as a basis for process design and optimization. Attention is paid also to microkinetic modelling and to the methods based on first principles, to elucidate mechanisms and independently calculate thermodynamic and kinetic parameters. Different case studies support the discussion. At first, we have selected two basic examples from the industrial chemistry practice, e.g., ammonia and methanol synthesis, which may be described through a relatively simple reaction pathway and the relative available kinetic scheme. Then, a more complex reaction network is deeply discussed to define the conversion of bioethanol into syngas/hydrogen or into building blocks, such as ethylene. In this case, lumped kinetic schemes completely fail the description of process behavior. Thus, in this case, more detailed—e.g., microkinetic—schemes should be available to implement into the simulator. However, the correct definition of all the kinetic data when complex microkinetic mechanisms are used, often leads to unreliable, highly correlated parameters. In such cases, greater effort to independently estimate some relevant kinetic/thermodynamic data through Density Functional Theory (DFT/ab initio methods may be helpful to improve process description.

Mono-energetic ion beam acceleration in solitary waves during relativistic transparency using high-contrast circularly polarized short-pulse laser and nanoscale targets

International Nuclear Information System (INIS)

Yin, L.; Albright, B. J.; Bowers, K. J.; Shah, R. C.; Palaniyappan, S.; Fernandez, J. C.; Jung, D.; Hegelich, B. M.

2011-01-01

In recent experiments at the Trident laser facility, quasi-monoenergetic ion beams have been obtained from the interaction of an ultraintense, circularly polarized laser with a diamond-like carbon target of nm-scale thickness under conditions of ultrahigh laser pulse contrast. Kinetic simulations of this experiment under realistic laser and plasma conditions show that relativistic transparency occurs before significant radiation pressure acceleration and that the main ion acceleration occurs after the onset of relativistic transparency. Associated with this transition are a period of intense ion acceleration and the generation of a new class of ion solitons that naturally give rise to quasi-monoenergetic ion beams. An analytic theory has been derived for the properties of these solitons that reproduces the behavior observed in kinetic simulations and the experiments.

A computationally efficient simulator for three-dimensional Monte Carlo simulation of ion implantation into complex structures

International Nuclear Information System (INIS)

Li Di; Wang Geng; Chen Yang; Li Lin; Shrivastav, Gaurav; Oak, Stimit; Tasch, Al; Banerjee, Sanjay; Obradovic, Borna

2001-01-01

A physically-based three-dimensional Monte Carlo simulator has been developed within UT-MARLOWE, which is capable of simulating ion implantation into multi-material systems and arbitrary topography. Introducing the third dimension can result in a severe CPU time penalty. In order to minimize this penalty, a three-dimensional trajectory replication algorithm has been developed, implemented and verified. More than two orders of magnitude savings of CPU time have been observed. An unbalanced Octree structure was used to decompose three-dimensional structures. It effectively simplifies the structure, offers a good balance between modeling accuracy and computational efficiency, and allows arbitrary precision of mapping the Octree onto desired structure. Using the well-established and validated physical models in UT-MARLOWE 5.0, this simulator has been extensively verified by comparing the integrated one-dimensional simulation results with secondary ion mass spectroscopy (SIMS). Two options, the typical case and the worst scenario, have been selected to simulate ion implantation into poly-silicon under various scenarios using this simulator: implantation into a random, amorphous network, and implantation into the worst-case channeling condition, into (1 1 0) orientated wafers

Modelling the interaction of high energy ions with inert matter, living matter, and moving matter

International Nuclear Information System (INIS)

Beuve, Michael

2007-01-01

In this report for accreditation to supervise research (HDR), the author proposes a synthetic (and however relatively detailed) overview of his research works in the fields of physics and radiology. The first part addresses works in the field of interaction between ions and inert matter (Monte Carlo simulation of emission induced by ion-solid interaction, simulation by molecular dynamics of pulverization). The second part addresses the interaction between ions and living matter: research strategy, principle of the Local Effect Model (LEM) and influence of its main parameters, LEM experimental assessment, LEM theoretical analysis, role of the cell oxidizing and anti-oxidizing system. The next part addresses the interaction of ions with moving matter: research strategy, lung mechanics modelling and clinical assessments, chest wall mechanics, transformation of movements simulated in 4D scanner imagery

Higher adsorption capacity of Spirulina platensis alga for Cr(VI) ions removal: parameter optimisation, equilibrium, kinetic and thermodynamic predictions.

Science.gov (United States)

Gunasundari, Elumalai; Senthil Kumar, Ponnusamy

2017-04-01

This study discusses about the biosorption of Cr(VI) ion from aqueous solution using ultrasonic assisted Spirulina platensis (UASP). The prepared UASP biosorbent was characterised by Fourier transform infrared spectroscopy, X-ray diffraction, Brunauer-Emmet-Teller, scanning electron spectroscopy and energy dispersive X-ray and thermogravimetric analyses. The optimum condition for the maximum removal of Cr(VI) ions for an initial concentration of 50 mg/l by UASP was measured as: adsorbent dose of 1 g/l, pH of 3.0, contact time of 30 min and temperature of 303 K. Adsorption isotherm, kinetics and thermodynamic parameters were calculated. Freundlich model provided the best results for the removal of Cr(VI) ions by UASP. The adsorption kinetics of Cr(VI) ions onto UASP showed that the pseudo-first-order model was well in line with the experimental data. In the thermodynamic study, the parameters like Gibb's free energy, enthalpy and entropy changes were evaluated. This result explains that the adsorption of Cr(VI) ions onto the UASP was exothermic and spontaneous in nature. Desorption of the biosorbent was done using different desorbing agents in which NaOH gave the best result. The prepared material showed higher affinity for the removal of Cr(VI) ions and this may be an alternative material to the existing commercial adsorbents.

Acceleration and sensitivity analysis of lattice kinetic Monte Carlo simulations using parallel processing and rate constant rescaling.

Science.gov (United States)

Núñez, M; Robie, T; Vlachos, D G

2017-10-28

Kinetic Monte Carlo (KMC) simulation provides insights into catalytic reactions unobtainable with either experiments or mean-field microkinetic models. Sensitivity analysis of KMC models assesses the robustness of the predictions to parametric perturbations and identifies rate determining steps in a chemical reaction network. Stiffness in the chemical reaction network, a ubiquitous feature, demands lengthy run times for KMC models and renders efficient sensitivity analysis based on the likelihood ratio method unusable. We address the challenge of efficiently conducting KMC simulations and performing accurate sensitivity analysis in systems with unknown time scales by employing two acceleration techniques: rate constant rescaling and parallel processing. We develop statistical criteria that ensure sufficient sampling of non-equilibrium steady state conditions. Our approach provides the twofold benefit of accelerating the simulation itself and enabling likelihood ratio sensitivity analysis, which provides further speedup relative to finite difference sensitivity analysis. As a result, the likelihood ratio method can be applied to real chemistry. We apply our methodology to the water-gas shift reaction on Pt(111).

Engineering Vibrationally Assisted Energy Transfer in a Trapped-Ion Quantum Simulator

Science.gov (United States)

Gorman, Dylan J.; Hemmerling, Boerge; Megidish, Eli; Moeller, Soenke A.; Schindler, Philipp; Sarovar, Mohan; Haeffner, Hartmut

2018-01-01

Many important chemical and biochemical processes in the condensed phase are notoriously difficult to simulate numerically. Often, this difficulty arises from the complexity of simulating dynamics resulting from coupling to structured, mesoscopic baths, for which no separation of time scales exists and statistical treatments fail. A prime example of such a process is vibrationally assisted charge or energy transfer. A quantum simulator, capable of implementing a realistic model of the system of interest, could provide insight into these processes in regimes where numerical treatments fail. We take a first step towards modeling such transfer processes using an ion-trap quantum simulator. By implementing a minimal model, we observe vibrationally assisted energy transport between the electronic states of a donor and an acceptor ion augmented by coupling the donor ion to its vibration. We tune our simulator into several parameter regimes and, in particular, investigate the transfer dynamics in the nonperturbative regime often found in biochemical situations.

Kinetics of transformations nucleated on random parallel planes: analytical modelling and computer simulation

International Nuclear Information System (INIS)

Rios, Paulo R; Assis, Weslley L S; Ribeiro, Tatiana C S; Villa, Elena

2012-01-01

In a classical paper, Cahn derived expressions for the kinetics of transformations nucleated on random planes and lines. He used those as a model for nucleation on the boundaries, edges and vertices of a polycrystal consisting of equiaxed grains. In this paper it is demonstrated that Cahn's expression for random planes may be used in situations beyond the scope envisaged in Cahn's original paper. For instance, we derived an expression for the kinetics of transformations nucleated on random parallel planes that is identical to that formerly obtained by Cahn considering random planes. Computer simulation of transformations nucleated on random parallel planes is carried out. It is shown that there is excellent agreement between simulated results and analytical solutions. Such an agreement is to be expected if both the simulation and the analytical solution are correct. (paper)

[Grain boundary and interface kinetics during ion irradiation

International Nuclear Information System (INIS)

Atwater, H.A.

1991-01-01

Proposed here is renewed support of a research program focused on interface motion and phase transformation during ion irradiation, with emphasis on elemental semiconductors. Broadly speaking, the aims of this program are to explore defect kinetics in amorphous and crystalline semiconductors, and to relate defect dynamics to interface motion and phase transformations. Over the last three years, we initiated a program under DOE support to explore crystallization and amorphization of elemental semiconductors under irradiation. This research has enabled new insights about the nature of defects in amorphous semiconductors and about microstructural evolution in the early stages of crystallization. In addition, we have demonstrated almost arbitrary control over the relative rates of crystal nucleation and crystal growth in silicon. As a result, the impinged grain microstructure of thin (100 nm) polycrystalline films crystallized under irradiation can be controlled with grain sizes ranging from a few nanometers to several micrometers, which may have interesting technological implications

Simulation studies of the extraction region from glow discharge ion sources

International Nuclear Information System (INIS)

Abdelrahman, M.M.

2012-01-01

This paper studies the influence of various parameters and conditions on the performance of an ion-beam extraction system, the trajectories of the particles in the beam being simulated by a commercial software (SIMION 3D). Space-charge effects are accounted for and criteria allowing optimization of the system are proposed. Ion beam trajectories with and without space charge have been determined and, from the results, optimum extraction conditions have been deduced. Simulation of singly charged ion trajectories for a concave meniscus with 3.5 mm curvature radius was studied with and without space charge has been done using a singly charge argon ion trajectories. Firstly, for a concave meniscus with 3.5 mm curvature radius, the influence of the current density on the ion beam shape was investigated. Furthermore, influence of the extraction voltage applied to the extraction electrode on the ion beam envelope was studied. Finally, the influence of the extraction gap width on the ion beam envelope was also studied

Classical simulations of heavy-ion fusion reactions and weakly

Indian Academy of Sciences (India)

2014-04-30

Apr 30, 2014 ... Heavy-ion collision simulations in various classical models are discussed. ... are also simulated in a 3-stage classical molecular dynamics (3S-CMD) ... considered as a weakly-bound cluster of deuteron and 4He nuclei, thus, ...

The virtual cathode: Key to the numerical simulation of negative ion extraction

International Nuclear Information System (INIS)

Becker, R.; Leung, K.N.; Kunkel, W.

1998-01-01

The simulation of volume produced negative ions from a plasma is by far more complicated than the extraction of positive ions, while in experiments the only difficulty seemes to be connected with the power of the electrons, which are extracted at the same time. The reason for this complication in simple minded simulations is the infinite space charge, which builds up in the turning point of the positive ions in the extraction aperture for the negative ions. Smearing out the energy of the positive ions seems to help, however, this is mostly not justified by experiments, showing a low ion energy, especially in the region between the magnetic filter and the extraction hole. This difficulty may be overcome by using experience from virtual cathode formation in magnetically focused, decelerated electron beams. The decelerated electrons behave similarly to the reflected positive ions and are forming a virtual cathode in the reflection zone. From the analysis of the electron deceleration experiment, a simple power law is deduced to describe the decreasing electron current by the local potential. In turn, this power law may also be applied to the positive ion current, resulting in simulations without space charge singularity, even in the case of monoenergetic ions. As a first step towards the numerical simulation of negative ion extraction, a linear model has been made, using this power law. The transition from a Boltzmann distribution for the plasma electrons to a truncated one for the extracted beam electrons is considered as well, parallel to Langmuir close-quote s treatment of a thermal diode for electrons. copyright 1998 American Institute of Physics

Functional Annotation of Ion Channel Structures by Molecular Simulation.

Science.gov (United States)

Trick, Jemma L; Chelvaniththilan, Sivapalan; Klesse, Gianni; Aryal, Prafulla; Wallace, E Jayne; Tucker, Stephen J; Sansom, Mark S P

2016-12-06

Ion channels play key roles in cell membranes, and recent advances are yielding an increasing number of structures. However, their functional relevance is often unclear and better tools are required for their functional annotation. In sub-nanometer pores such as ion channels, hydrophobic gating has been shown to promote dewetting to produce a functionally closed (i.e., non-conductive) state. Using the serotonin receptor (5-HT 3 R) structure as an example, we demonstrate the use of molecular dynamics to aid the functional annotation of channel structures via simulation of the behavior of water within the pore. Three increasingly complex simulation analyses are described: water equilibrium densities; single-ion free-energy profiles; and computational electrophysiology. All three approaches correctly predict the 5-HT 3 R crystal structure to represent a functionally closed (i.e., non-conductive) state. We also illustrate the application of water equilibrium density simulations to annotate different conformational states of a glycine receptor. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

Two dimensional simulation of ion beam-plasm interaction | Echi ...

African Journals Online (AJOL)

Hybrid plasma simulation is a model in which different components of the plasma are treated differently. In this work the ions are treated as particles while the electrons are treated as a neutralizing background fluid through which electric signals may propagate. Deuterium ion beams incident on the tritium plasma interact ...

Monte-Carlo simulation of heavy-ion collisions

International Nuclear Information System (INIS)

Schenke, Bjoern; Jeon, Sangyong; Gale, Charles

2011-01-01

We present Monte-Carlo simulations for heavy-ion collisions combining PYTHIA and the McGill-AMY formalism to describe the evolution of hard partons in a soft background, modelled using hydrodynamic simulations. MARTINI generates full event configurations in the high p T region that take into account thermal QCD and QED effects as well as effects of the evolving medium. This way it is possible to perform detailed quantitative comparisons with experimental observables.

Multi-scale modelling and numerical simulation of electronic kinetic transport

International Nuclear Information System (INIS)

Duclous, R.

2009-11-01

This research thesis which is at the interface between numerical analysis, plasma physics and applied mathematics, deals with the kinetic modelling and numerical simulations of the electron energy transport and deposition in laser-produced plasmas, having in view the processes of fuel assembly to temperature and density conditions necessary to ignite fusion reactions. After a brief review of the processes at play in the collisional kinetic theory of plasmas, with a focus on basic models and methods to implement, couple and validate them, the author focuses on the collective aspect related to the free-streaming electron transport equation in the non-relativistic limit as well as in the relativistic regime. He discusses the numerical development and analysis of the scheme for the Vlasov-Maxwell system, and the selection of a validation procedure and numerical tests. Then, he investigates more specific aspects of the collective transport: the multi-specie transport, submitted to phase-space discontinuities. Dealing with the multi-scale physics of electron transport with collision source terms, he validates the accuracy of a fast Monte Carlo multi-grid solver for the Fokker-Planck-Landau electron-electron collision operator. He reports realistic simulations for the kinetic electron transport in the frame of the shock ignition scheme, the development and validation of a reduced electron transport angular model. He finally explores the relative importance of the processes involving electron-electron collisions at high energy by means a multi-scale reduced model with relativistic Boltzmann terms

Algorithm for statistical noise reduction in three-dimensional ion implant simulations

International Nuclear Information System (INIS)

Hernandez-Mangas, J.M.; Arias, J.; Jaraiz, M.; Bailon, L.; Barbolla, J.

2001-01-01

As integrated circuit devices scale into the deep sub-micron regime, ion implantation will continue to be the primary means of introducing dopant atoms into silicon. Different types of impurity profiles such as ultra-shallow profiles and retrograde profiles are necessary for deep submicron devices in order to realize the desired device performance. A new algorithm to reduce the statistical noise in three-dimensional ion implant simulations both in the lateral and shallow/deep regions of the profile is presented. The computational effort in BCA Monte Carlo ion implant simulation is also reduced

Isotopic exchange kinetics of zinc ions in Zn-A zeolite

Energy Technology Data Exchange (ETDEWEB)

Radak, V M; Gal, I J; Salai, J J [Belgrade Univ. (Yugoslavia)

1976-01-01

The isotopic exchange kinetics of Zn/sup 2 +/ ions in hydrated Zn-A zeolite of composition (Znsub(5.55)Nasub(0.90)(A10/sub 2/)/sub 12/(Si0/sub 2/)/sub 12/.aq) have been investigated by measuring the fractional attainment of isotopic equilibrium between a ZnCl/sub 2/ solution and a /sup 65/Zn-labelled Zn-A zeolite (30 and 45 ..mu..m particle radii) as a function of time, in the temperature range 25 to 60/sup 0/C. The exchange mechanism is a two-step process which has been resolved, using the Brown-Sherry-Krambeck model (J.Phys.Chem.;75:3846(1971)) into diffusion in the solid particles, with Zn/sup 2 +/ diffusivity of D = 10sup(-3.97 + -0.03) exp(-Esub(D)/RT)m/sup 2/ s/sup -1/, Esub(D) = 67.1 +- 0.5 kJ molee/sup -1/, and an intracrystalline first-order exchange between bound and mobile Zn/sup 2 +/ ions in the network, with a rate constant of k/sub 2/ = 10sup(3.05 +- 0.25) exp(-Esub(k)/RT)s/sup -1/, Esub(k) = 56.5 +- 1.5 kJ mol/sup -1/.

Modeling and simulation of plasma materials processing devices

International Nuclear Information System (INIS)

Graves, D.B.

1996-01-01

Plasma processing has emerged as a central technology in the manufacture of integrated circuits (ICs) and related industries. These plasmas are weakly to partially ionized gases, typically operated at a few to several hundred mTorr gas pressure, with neutral temperatures ranging from room temperature to 500 degrees K. Electron mean energies are typically a few eV and ion energies in the bulk plasma are about 0.05-0.5 eV. Positive ions axe accelerated in the sheaths to impact surfaces with energies ranging from about 10 eV to hundreds of eV. These energetic ions profoundly affect rates of surface chemical reactions. One of the consequences of the recent rapid growth in the IC industry has been a greater focus on manufacturing productivity. The capital costs of equipment that is used in manufacturing IC's has become a large fraction of the ∼ $1 billion cost of building a wafer fab. There is now a strong economic incentive to develop workstation-based simulations of plasma chemical reactors in order to design, optimize and control plasma reactors. I will summarize efforts to develop such models, including electromagnetic coupling, and transport and kinetics of charged and neutral species. Length and time scale disparities in the plasma tool challenge current simulation approaches, and I will address strategies to attack aspects of this problem. In addition, I will present some of our recent efforts to exploit molecular dynamics simulations employing empirical potentials to get hints about qualitative mechanisms and ideas on how to formulate rate expressions for plasma-surface chemical processes. Video illustrations of selected sets of ion trajectories impacting near-surface regions of the substrate will be presented

Computer simulation program for medium-energy ion scattering and Rutherford backscattering spectrometry

Science.gov (United States)

Nishimura, Tomoaki

2016-03-01

A computer simulation program for ion scattering and its graphical user interface (MEISwin) has been developed. Using this program, researchers have analyzed medium-energy ion scattering and Rutherford backscattering spectrometry at Ritsumeikan University since 1998, and at Rutgers University since 2007. The main features of the program are as follows: (1) stopping power can be chosen from five datasets spanning several decades (from 1977 to 2011), (2) straggling can be chosen from two datasets, (3) spectral shape can be selected as Gaussian or exponentially modified Gaussian, (4) scattering cross sections can be selected as Coulomb or screened, (5) simulations adopt the resonant elastic scattering cross section of 16O(4He, 4He)16O, (6) pileup simulation for RBS spectra is supported, (7) natural and specific isotope abundances are supported, and (8) the charge fraction can be chosen from three patterns (fixed, energy-dependent, and ion fraction with charge-exchange parameters for medium-energy ion scattering). This study demonstrates and discusses the simulations and their results.

Simultaneous ion and neutral evaporation in aqueous nanodrops: experiment, theory, and molecular dynamics simulations.

Science.gov (United States)

Higashi, Hidenori; Tokumi, Takuya; Hogan, Christopher J; Suda, Hiroshi; Seto, Takafumi; Otani, Yoshio

2015-06-28

We use a combination of tandem ion mobility spectrometry (IMS-IMS, with differential mobility analyzers), molecular dynamics (MD) simulations, and analytical models to examine both neutral solvent (H2O) and ion (solvated Na(+)) evaporation from aqueous sodium chloride nanodrops. For experiments, nanodrops were produced via electrospray ionization (ESI) of an aqueous sodium chloride solution. Two nanodrops were examined in MD simulations: a 2500 water molecule nanodrop with 68 Na(+) and 60 Cl(-) ions (an initial net charge of z = +8), and (2) a 1000 water molecule nanodrop with 65 Na(+) and 60 Cl(-) ions (an initial net charge of z = +5). Specifically, we used MD simulations to examine the validity of a model for the neutral evaporation rate incorporating both the Kelvin (surface curvature) and Thomson (electrostatic) influences, while both MD simulations and experimental measurements were compared to predictions of the ion evaporation rate equation of Labowsky et al. [Anal. Chim. Acta, 2000, 406, 105-118]. Within a single fit parameter, we find excellent agreement between simulated and modeled neutral evaporation rates for nanodrops with solute volume fractions below 0.30. Similarly, MD simulation inferred ion evaporation rates are in excellent agreement with predictions based on the Labowsky et al. equation. Measurements of the sizes and charge states of ESI generated NaCl clusters suggest that the charge states of these clusters are governed by ion evaporation, however, ion evaporation appears to have occurred with lower activation energies in experiments than was anticipated based on analytical calculations as well as MD simulations. Several possible reasons for this discrepancy are discussed.

Hybrid model for simulation of plasma jet injection in tokamak

Science.gov (United States)

Galkin, Sergei A.; Bogatu, I. N.

2016-10-01

Hybrid kinetic model of plasma treats the ions as kinetic particles and the electrons as charge neutralizing massless fluid. The model is essentially applicable when most of the energy is concentrated in the ions rather than in the electrons, i.e. it is well suited for the high-density hyper-velocity C60 plasma jet. The hybrid model separates the slower ion time scale from the faster electron time scale, which becomes disregardable. That is why hybrid codes consistently outperform the traditional PIC codes in computational efficiency, still resolving kinetic ions effects. We discuss 2D hybrid model and code with exact energy conservation numerical algorithm and present some results of its application to simulation of C60 plasma jet penetration through tokamak-like magnetic barrier. We also examine the 3D model/code extension and its possible applications to tokamak and ionospheric plasmas. The work is supported in part by US DOE DE-SC0015776 Grant.

An in-depth description of bipolar resistive switching in Cu/HfOx/Pt devices, a 3D kinetic Monte Carlo simulation approach

Science.gov (United States)

Aldana, S.; Roldán, J. B.; García-Fernández, P.; Suñe, J.; Romero-Zaliz, R.; Jiménez-Molinos, F.; Long, S.; Gómez-Campos, F.; Liu, M.

2018-04-01

A simulation tool based on a 3D kinetic Monte Carlo algorithm has been employed to analyse bipolar conductive bridge RAMs fabricated with Cu/HfOx/Pt stacks. Resistive switching mechanisms are described accounting for the electric field and temperature distributions within the dielectric. The formation and destruction of conductive filaments (CFs) are analysed taking into consideration redox reactions and the joint action of metal ion thermal diffusion and electric field induced drift. Filamentary conduction is considered when different percolation paths are formed in addition to other conventional transport mechanisms in dielectrics. The simulator was tuned by using the experimental data for Cu/HfOx/Pt bipolar devices that were fabricated. Our simulation tool allows for the study of different experimental results, in particular, the current variations due to the electric field changes between the filament tip and the electrode in the High Resistance State. In addition, the density of metallic atoms within the CF can also be characterized along with the corresponding CF resistance description.

Global gyrokinetic simulation of tokamak transport

International Nuclear Information System (INIS)

Furnish, G.; Horton, W.; Kishimoto, Y.; LeBrun, M.J.; Tajima, T.

1998-10-01

A kinetic simulation code based on the gyrokinetic ion dynamics in global general metric (including a tokamak with circular or noncircular cross-section) has been developed. This gyrokinetic simulation is capable of examining the global and semi-global driftwave structures and their associated transport in a tokamak plasma. The authors investigate the property of the ion temperature gradient (ITG) or η i (η i ≡ ∂ ell nT i /∂ ell n n i ) driven drift waves in a tokamak plasma. The emergent semi-global drift wave modes give rise to thermal transport characterized by the Bohm scaling

Effect of ion clouds micromotion on measured signal in Fourier transform ion cyclotron resonance: Computer simulation.

Science.gov (United States)

Vladimirov, Gleb; Kostyukevich, Yury; Kharybin, Oleg; Nikolaev, Eugene

2017-08-01

Particle-in-cell-based realistic simulation of Fourier transform ion cyclotron resonance experiments could be used to generate ion trajectories and a signal induced on the detection electrodes. It has been shown recently that there is a modulation of "reduced" cyclotron frequencies in ion cyclotron resonance signal caused by Coulomb interaction of ion clouds. In this work it was proposed to use this modulation in order to determine frequency difference between an ion of known m/z and all other ions generating signal in ion cyclotron resonance cell. It is shown that with an increase of number of ions in ion cyclotron resonance trap, the modulation index increases, which lead to a decrease in the accuracy of determination of peak intensities by super Fourier transform resolution methods such as filter diagonalization method.

Sandia reactor kinetics codes: SAK and PK1D

International Nuclear Information System (INIS)

Pickard, P.S.; Odom, J.P.

1978-01-01

The Sandia Kinetics code (SAK) is a one-dimensional coupled thermal-neutronics transient analysis code for use in simulation of reactor transients. The time-dependent cross section routines allow arbitrary time-dependent changes in material properties. The one-dimensional heat transfer routines are for cylindrical geometry and allow arbitrary mesh structure, temperature-dependent thermal properties, radiation treatment, and coolant flow and heat-transfer properties at the surface of a fuel element. The Point Kinetics 1 Dimensional Heat Transfer Code (PK1D) solves the point kinetics equations and has essentially the same heat-transfer treatment as SAK. PK1D can address extended reactor transients with minimal computer execution time

Study of the retention of radionuclides by ion-exchange resins contained in the circuits of a Pressurized Water Reactor; Etude de la retention des radionucleides dans les resines echangeuses d'ions des circuits d'une centrale nucleaire a eau sous pression

Energy Technology Data Exchange (ETDEWEB)

Gressier, F.

2008-11-15

Physico-chemical quality of fluids in nuclear power plant circuits must be maintained in order to limit contamination and dose rate especially when the shutdown takes place. Nevertheless, an optimum between diminishing liquid waste and limiting solid waste production has to be reached, but at affordable costs. Ion-exchange resins of purification circuits are used to fulfill this goal. In this work, different resin types have been characterized (exchange capacity, water and electrolyte sorption) and their selectivity towards Co{sup 2+}, Ni{sup 2+}, Cs{sup +} and Li{sup +} cations have been studied. We have shown that the two cation-exchange resins selectivity varies according to the nature and concentrations of their counter-ions. Moreover, flow rate (and thus hydro-kinetics) impact on species retention in a column has been characterized: the more the flow rate, the more the ionic leakage (output concentration divided by input concentration) is fast and the more the output concentration front is spread. A literature revue has enabled to put in light advantages and drawbacks of the models of interest to simulate operations of ion-exchange resins. Thus, the pure end-members mixing model associated to a non-ideality description of the resin phase based on the regular solutions model has been retained for modelling ion-exchange equilibrium. Ion-exchange kinetics has been described by mass transfer coefficients. Using the experimental results to determine model parameters, these last ones have been implemented in a speciation code CHESS, coupled with a hydrodynamic code in HYTEC. On the one hand, equilibrium experiments of ion retention have been simulated and, on the other hand, column retention tests have been modelled. Finally, selectivity variations and hydro-kinetics impacts have been simulated on some test cases so as to demonstrate the importance of taking these into account when simulating ion-exchange resins operations. (author)

Simulating quantum effects of cosmological expansion using a static ion trap

Science.gov (United States)

Menicucci, Nicolas C.; Olson, S. Jay; Milburn, Gerard J.

2010-09-01

We propose a new experimental test bed that uses ions in the collective ground state of a static trap to study the analogue of quantum-field effects in cosmological spacetimes, including the Gibbons-Hawking effect for a single detector in de Sitter spacetime, as well as the possibility of modeling inflationary structure formation and the entanglement signature of de Sitter spacetime. To date, proposals for using trapped ions in analogue gravity experiments have simulated the effect of gravity on the field modes by directly manipulating the ions' motion. In contrast, by associating laboratory time with conformal time in the simulated universe, we can encode the full effect of curvature in the modulation of the laser used to couple the ions' vibrational motion and electronic states. This model simplifies the experimental requirements for modeling the analogue of an expanding universe using trapped ions, and it enlarges the validity of the ion-trap analogy to a wide range of interesting cases.

In Situ Tracking Kinetic Pathways of Li+/Na+ Substitution during Ion-Exchange Synthesis of LixNa1.5-xVOPO4F0.5.

Science.gov (United States)

Park, Young-Uk; Bai, Jianming; Wang, Liping; Yoon, Gabin; Zhang, Wei; Kim, Hyungsub; Lee, Seongsu; Kim, Sung-Wook; Looney, J Patrick; Kang, Kisuk; Wang, Feng

2017-09-13

Ion exchange is a ubiquitous phenomenon central to wide industrial applications, ranging from traditional (bio)chemical separation to the emerging chimie douce synthesis of materials with metastable structure for batteries and other energy applications. The exchange process is complex, involving substitution and transport of different ions under non-equilibrium conditions, and thus difficult to probe, leaving a gap in mechanistic understanding of kinetic exchange pathways toward final products. Herein, we report in situ tracking kinetic pathways of Li + /Na + substitution during solvothermal ion-exchange synthesis of Li x Na 1.5-x VOPO 4 F 0.5 (0 ≤ x ≤ 1.5), a promising multi-Li polyanionic cathode for batteries. The real-time observation, corroborated by first-principles calculations, reveals a selective replacement of Na + by Li + , leading to peculiar Na + /Li + /vacancy orderings in the intermediates. Contradicting the traditional belief of facile topotactic substitution via solid solution reaction, an abrupt two-phase transformation occurs and predominantly governs the kinetics of ion exchange and transport in the 1D polyanionic framework, consequently leading to significant difference of Li stoichiometry and electrochemical properties in the exchanged products. The findings may help to pave the way for rational design of ion exchange synthesis for making new materials.

Quantum simulation of spin models on an arbitrary lattice with trapped ions

International Nuclear Information System (INIS)

Korenblit, S; Kafri, D; Campbell, W C; Islam, R; Edwards, E E; Monroe, C; Gong, Z-X; Lin, G-D; Duan, L-M; Kim, J; Kim, K

2012-01-01

A collection of trapped atomic ions represents one of the most attractive platforms for the quantum simulation of interacting spin networks and quantum magnetism. Spin-dependent optical dipole forces applied to an ion crystal create long-range effective spin–spin interactions and allow the simulation of spin Hamiltonians that possess nontrivial phases and dynamics. Here we show how the appropriate design of laser fields can provide for arbitrary multidimensional spin–spin interaction graphs even for the case of a linear spatial array of ions. This scheme uses currently available trap technology and is scalable to levels where the classical methods of simulation are intractable. (paper)

Non-linear punctual kinetics applied to PWR reactors simulation

International Nuclear Information System (INIS)

Cysne, F.S.

1978-11-01

In order to study some kinds of nuclear reactor accidents, a simulation is made using the punctual kinetics model for the reactor core. The following integration methods are used: Hansen's method in which a linearization is made and CSMP using a variable interval fourth-order Runge Kutta method. The results were good and were compared with those obtained by the code Dinamica I which uses a finite difference integration method of backward kind. (Author) [pt

Kinetic Theory and Simulation of Single-Channel Water Transport

Science.gov (United States)

Tajkhorshid, Emad; Zhu, Fangqiang; Schulten, Klaus

Water translocation between various compartments of a system is a fundamental process in biology of all living cells and in a wide variety of technological problems. The process is of interest in different fields of physiology, physical chemistry, and physics, and many scientists have tried to describe the process through physical models. Owing to advances in computer simulation of molecular processes at an atomic level, water transport has been studied in a variety of molecular systems ranging from biological water channels to artificial nanotubes. While simulations have successfully described various kinetic aspects of water transport, offering a simple, unified model to describe trans-channel translocation of water turned out to be a nontrivial task.

Electron and ion heating by whistler turbulence: Three-dimensional particle-in-cell simulations

International Nuclear Information System (INIS)

Hughes, R. Scott; Gary, S. Peter; Wang, Joseph

2014-01-01

Three-dimensional particle-in-cell simulations of decaying whistler turbulence are carried out on a collisionless, homogeneous, magnetized, electron-ion plasma model. In addition, the simulations use an initial ensemble of relatively long wavelength whistler modes with a broad range of initial propagation directions with an initial electron beta β e = 0.05. The computations follow the temporal evolution of the fluctuations as they cascade into broadband turbulent spectra at shorter wavelengths. Three simulations correspond to successively larger simulation boxes and successively longer wavelengths of the initial fluctuations. The computations confirm previous results showing electron heating is preferentially parallel to the background magnetic field B o , and ion heating is preferentially perpendicular to B o . The new results here are that larger simulation boxes and longer initial whistler wavelengths yield weaker overall dissipation, consistent with linear dispersion theory predictions of decreased damping, stronger ion heating, consistent with a stronger ion Landau resonance, and weaker electron heating

Scattering of energetic ions by solids: a simulation

International Nuclear Information System (INIS)

Pearce, J.G.; Shaar, Z.; Crosbie, R.E.

1977-01-01

Digital computer simulation of an experiment is described which measures the energy-intensity distribution of noble gas ions scattered by crystalline solids. The discussion emphasizes the simulation techniques employed (in particular, the choice of integration method), the methods of relating computer input data to the experimental variables, and the transformation of computer results into a form directly comparable to experimental data

Size effect on order-disorder transition kinetics of FePt nanoparticles

International Nuclear Information System (INIS)

Zhang, Shuaidi; Qi, Weihong; Huang, Baiyun

2014-01-01

The kinetics of order-disorder transition of FePt nanoparticles during high temperature annealing is theoretically investigated. A model is developed to address the influence of large surface to volume ratio of nanoparticles on both the thermodynamic and kinetic aspect of the ordering process; specifically, the nucleation and growth of L1 0 ordered domain within disordered nanoparticles. The size- and shape-dependence of transition kinetics are quantitatively addressed by a revised Johnson-Mehl-Avrami equation that included corrections for deviations caused by the domination of surface nucleation in nanoscale systems and the non-negligible size of the ordered nuclei. Calculation results based on the model suggested that smaller nanoparticles are kinetically more active but thermodynamically less transformable. The major obstacle in obtaining completely ordered nanoparticles is the elimination of antiphase boundaries. The results also quantitatively confirmed the existence of a size-limit in ordering, beyond which, inducing order-disorder transitions through annealing is impossible. A good agreement is observed between theory, experiment, and computer simulation results

Study of the retention of radionuclides by ion-exchange resins contained in the circuits of a Pressurized Water Reactor

International Nuclear Information System (INIS)

Gressier, F.

2008-11-01

Physico-chemical quality of fluids in nuclear power plant circuits must be maintained in order to limit contamination and dose rate especially when the shutdown takes place. Nevertheless, an optimum between diminishing liquid waste and limiting solid waste production has to be reached, but at affordable costs. Ion-exchange resins of purification circuits are used to fulfill this goal. In this work, different resin types have been characterized (exchange capacity, water and electrolyte sorption) and their selectivity towards Co 2+ , Ni 2+ , Cs + and Li + cations have been studied. We have shown that the two cation-exchange resins selectivity varies according to the nature and concentrations of their counter-ions. Moreover, flow rate (and thus hydro-kinetics) impact on species retention in a column has been characterized: the more the flow rate, the more the ionic leakage (output concentration divided by input concentration) is fast and the more the output concentration front is spread. A literature revue has enabled to put in light advantages and drawbacks of the models of interest to simulate operations of ion-exchange resins. Thus, the pure end-members mixing model associated to a non-ideality description of the resin phase based on the regular solutions model has been retained for modelling ion-exchange equilibrium. Ion-exchange kinetics has been described by mass transfer coefficients. Using the experimental results to determine model parameters, these last ones have been implemented in a speciation code CHESS, coupled with a hydrodynamic code in HYTEC. On the one hand, equilibrium experiments of ion retention have been simulated and, on the other hand, column retention tests have been modelled. Finally, selectivity variations and hydro-kinetics impacts have been simulated on some test cases so as to demonstrate the importance of taking these into account when simulating ion-exchange resins operations. (author)

Ion heating and energy partition at the heliospheric termination shock: hybrid simulations and analytical model

Energy Technology Data Exchange (ETDEWEB)

Gary, S Peter [Los Alamos National Laboratory; Winske, Dan [Los Alamos National Laboratory; Wu, Pin [BOSTON UNIV.; Schwadron, N A [BOSTON UNIV.; Lee, M [UNIV OF NEW HAMPSHIRE

2009-01-01

The Los Alamos hybrid simulation code is used to examine heating and the partition of dissipation energy at the perpendicular heliospheric termination shock in the presence of pickup ions. The simulations are one-dimensional in space but three-dimensional in field and velocity components, and are carried out for a range of values of pickup ion relative density. Results from the simulations show that because the solar wind ions are relatively cold upstream, the temperature of these ions is raised by a relatively larger factor than the temperature of the pickup ions. An analytic model for energy partition is developed on the basis of the Rankine-Hugoniot relations and a polytropic energy equation. The polytropic index {gamma} used in the Rankine-Hugoniot relations is varied to improve agreement between the model and the simulations concerning the fraction of downstream heating in the pickup ions as well as the compression ratio at the shock. When the pickup ion density is less than 20%, the polytropic index is about 5/3, whereas for pickup ion densities greater than 20%, the polytropic index tends toward 2.2, suggesting a fundamental change in the character of the shock, as seen in the simulations, when the pickup ion density is large. The model and the simulations both indicate for the upstream parameters chosen for Voyager 2 conditions that the pickup ion density is about 25% and the pickup ions gain the larger share (approximately 90%) of the downstream thermal pressure, consistent with Voyager 2 observations near the shock.

About the cold ions in ionospheric plasma simulation chambers

International Nuclear Information System (INIS)

Soubeyran, A.; Levy, L.; Sarrail, D.; Coggiola, E.

1990-01-01

An analytical formulation of the cold ions density is established, which exhibit the influence of the main facility parameters. This expression is succesfully applied to explain experimental results. A numerical simulation is developed which authorized a better comprehension of the migration and collection of cold ions in the near-wake of a satellite mock-up [fr

Heavy-Ion Collimation at the Large Hadron Collider Simulations and Measurements

CERN Document Server

AUTHOR|(CDS)2083002; Wessels, Johannes Peter; Bruce, Roderik; Wessels, Johannes Peter; Bruce, Roderik

The CERN Large Hadron Collider (LHC) stores and collides proton and $^{208}$Pb$^{82+}$ beams of unprecedented energy and intensity. Thousands of superconducting magnets, operated at 1.9 K, guide the very intense and energetic particle beams, which have a large potential for destruction. This implies the demand for a multi-stage collimation system to provide protection from beam-induced quenches or even hardware damage. In heavy-ion operation, ion fragments with significant rigidity offsets can still scatter out of the collimation system. When they irradiate the superconducting LHC magnets, the latter risk to quench (lose their superconducting property). These secondary collimation losses can potentially impose a limitation for the stored heavy-ion beam energy. Therefore, their distribution in the LHC needs to be understood by sophisticated simulations. Such simulation tools must accurately simulate the particle motion of many different nuclides in the magnetic LHC lattice and simulate their interaction with t...

Simulations of multistage intense ion beam acceleration

International Nuclear Information System (INIS)

Slutz, S.A.; Poukey, J.W.

1992-01-01

An analytic theory for magnetically insulated, multistage acceleration of high intensity ion beams, where the diamagnetic effect due to electron flow is important, has been presented by Slutz and Desjarlais. The theory predicts the existence of two limiting voltages called V 1 (W) and V 2 (W), which are both functions of the injection energy qW of ions entering the accelerating gap. As the voltage approaches V 1 (W), unlimited beam-current density can penetrate the gap without the formation of a virtual anode because the dynamic gap goes to zero. Unlimited beam current density can penetrate an accelerating gap above V 2 (W), although a virtual anode is formed. It was found that the behavior of these limiting voltages is strongly dependent on the electron density profile. The authors have investigated the behavior of these limiting voltages numerically using the 2-D particle-in-cell (PIC) code MAGIC. Results of these simulations are consistent with the superinsulated analytic results. This is not surprising, since the ignored coordinate eliminates instabilities known to be important from studies of single stage magnetically insulated ion diodes. To investigate the effect of these instabilities the authors have simulated the problem with the 3-D PIC code QUICKSILVER, which indicates behavior that is consistent with the saturated model

Kinetic Modifications to MHD Phenomena in Toroidal Plasmas

International Nuclear Information System (INIS)

Cheng, C.Z.; Gorelenkov, N.N.; Kramer, G.J.; Fredrickson, E.

2004-01-01

Particle kinetic effects involving small spatial and fast temporal scales can strongly affect MHD phenomena and the long time behavior of plasmas. In particular, kinetic effects such as finite ion gyroradii, trapped particle dynamics, and wave-particle resonances have been shown to greatly modify the stability of MHD modes. Here, the kinetic effects of trapped electron dynamics and finite ion gyroradii are shown to have a large stabilizing effect on kinetic ballooning modes in low aspect ratio toroidal plasmas such as NSTX [National Spherical Torus Experiment]. We also present the analysis of Toroidicity-induced Alfven Eigenmodes (TAEs) destabilized by fast neutral-beam injected ions in NSTX experiments and TAE stability in ITER due to alpha-particles and MeV negatively charged neutral beam injected ions

Experimental investigation of the formation of negative hydrogen ions in collisions between positive ions and atomic or molecular targets

International Nuclear Information System (INIS)

Lattouf, Elie

2013-01-01

The formation of the negative hydrogen ion (H - ) in collisions between a positive ion and a neutral atomic or molecular target is studied experimentally at impact energies of a few keV. The doubly-differential cross sections for H - formation are measured as a function of the kinetic energy and emission angle for the collision systems OH + + Ar and O + + H 2 O at 412 eV/a.m.u. These H - ions can be emitted at high energies (keV) in hard quasi-elastic two-body collisions involving a large momentum transfer to the H center. However, H - anions are preferentially emitted at low energy (eV) due to soft many-body (≥ 2) collisions resulting in a low momentum transfer. The formation of H - ions by electron capture follows excitation or ionization of the molecule. The molecular fragmentation dynamics is modeled to simulate the emission of H - ions. The overall good agreement between the simulation and the experiment leads to the understanding of most of the experimental observations. (author) [fr

Computer simulations of the damage due to the passage of a heavy fast ion through diamond

International Nuclear Information System (INIS)