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At least 1,783 records · Page 99
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DOE OSTI2015

Efficient algorithms for Hirshfeld-I charges

A new viewpoint on iterative Hirshfeld charges is presented, whereby the atomic populations obtained from such a scheme are interpreted as such populations which reproduce themselves. This viewpoint yields a self-consistent requirement for the Hirshfeld-I populations rather than being understood as the result of an iterative procedure. Based on this self-consistent requirement, much faster algorithms for Hirshfeld-I charges have been developed. In addition, new atomic reference densities for the Hirshfeld-I procedure are presented. The proposed reference densities are N-representable, display proper atomic shell structure and can be computed for any charged species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Final design of the beam source for the MITICA injector

The megavolt ITER injector and concept advancement experiment is the prototype and the test bed of the ITER heating and current drive neutral beam injectors, currently in the final design phase, in view of the installation in Padova Research on Injector Megavolt Accelerated facility in Padova, Italy. The beam source is the key component of the system, as its goal is the generation of the 1 MeV accelerated beam of deuterium or hydrogen negative ions. This paper presents the highlights of the latest developments for the finalization of the MITICA beam source design, together with a description of the most recent analyses and R&D activities carried out in support of the design.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Development and tests of molybdenum armored copper components for MITICA ion source

In order to prevent detrimental material erosion of components impinged by back-streaming positive D or H ions in the megavolt ITER injector and concept advancement beam source, a solution based on explosion bonding technique has been identified for producing a 1 mm thick molybdenum armour layer on copper substrate, compatible with ITER requirements. Prototypes have been recently manufactured and tested in the high heat flux test facility Garching Large Divertor Sample Test Facility (GLADIS) to check the capability of the molybdenum-copper interface to withstand several thermal shock cycles at high power density. This paper presents both the numerical fluid-dynamic analyses of the prototypes simulating the test conditions in GLADIS as well as the experimental results.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Preliminary results concerning the simulation of beam profiles from extracted ion current distributions for mini-STRIKE

The Radio Frequency (RF) negative hydrogen ion source prototype has been chosen for the ITER neutral beam injectors due to its optimal performances and easier maintenance demonstrated at Max-Planck-Institut für Plasmaphysik, Garching in hydrogen and deuterium. One of the key information to better understand the operating behavior of the RF ion sources is the extracted negative ion current density distribution. This distribution—influenced by several factors like source geometry, particle drifts inside the source, cesium distribution, and layout of cesium ovens—is not straightforward to be evaluated. The main outcome of the present contribution is the development of a minimization method to estimate the extracted current distribution using the footprint of the beam recorded with mini-STRIKE (Short-Time Retractable Instrumented Kalorimeter). To accomplish this, a series of four computational models have been set up, where the output of a model is the input of the following one. These models compute the optics of the ion beam, evaluate the distribution of the heat deposited on the mini-STRIKE diagnostic calorimeter, and finally give an estimate of the temperature distribution on the back of mini-STRIKE. Several iterations with different extracted current profiles are necessary to give an estimate of the profile most compatible with the experimental data. A first test of the application of the method to the BAvarian Test Machine for Negative ions beam is given.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Concepts of magnetic filter fields in powerful negative ion sources for fusion

The performance of large negative ion sources used in neutral beam injection systems is in long pulses mainly determined by the increase of the currents of co-extracted electrons. This is in particular a problem in deuterium and limits the ion currents which are for long pulses below the requirements for the ITER source. In the source of the ELISE test facility, the magnetic field in front of the first grid, which is essential to reduce the electron current, is generated by a current of several kA flowing through the plasma facing grid. Weakening of this field by the addition of permanent magnets placed close to the lateral walls has led to a reduction of the electron current by a factor three without loss of ion current when source was operated in volume production. If this effect can be validated for the cesiated source, it would be a large step towards achieving the ITER parameter in long pulses.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Preliminary design of electrostatic sensors for MITICA beam line components

Megavolt ITER Injector and Concept Advancement, the full-scale prototype of ITER neutral beam injector, is under construction in Italy. The device will generate deuterium negative ions, then accelerated and neutralized. The emerging beam, after removal of residual ions, will be dumped onto a calorimeter. The presence of plasma and its parameters will be monitored in the components of the beam-line, by means of specific electrostatic probes. Double probes, with the possibility to be configured as Langmuir probes and provide local ion density and electron temperature measurements, will be employed in the neutralizer and in the residual ion dump. Biased electrodes collecting secondary emission electrons will be installed in the calorimeter with the aim to provide a horizontal profile of the beam.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Steady state plasma operation in RF dominated regimes on EAST

Significant progress has recently been made on EAST in the 2014 campaign, including the enhanced CW H&CD system over 20MW heating power (LHCD, ICRH and NBI), more than 70 diagnostics, ITER-like W-monoblock on upper divertor, two inner cryo-pumps and RMP coils, enabling EAST to investigate long pulse H mode operation with dominant electron heating and low torque to address the critical issues for ITER. H-mode plasmas were achieved by new H&CD system or 4.6GHz LHCD alone for the first time. Long pulse high performance H mode has been obtained by LHCD alone up to 28s at H{sub 98}∼1.2 or by combing of ICRH and LHCD, no or small ELM was found in RF plasmas, which is essential for steady state operation in the future Tokamak. Plasma operation in low collision regimes were implemented by new 4.6GHz LHCD with core Te∼4.5keV. The non-inductive scenarios with high performance at high bootstrap current fraction have been demonstrated in RF dominated regimes for long pulse operation. Near full non-inductive CD discharges have been achieved. In addition, effective heating and decoupling method under multi-transmitter for ICRF system were developed in this campaign, etc. EAST could be in operation with over 30MW CW heating and current drive power (LHCD ICRH NBI and ECRH), enhanced diagnostic capabilities and full actively-cooled metal wall from 2015. It will therefore allow to access new confinement regimes and to extend these regimes towards to steady state operation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

RF heating for fusion product studies

Third harmonic cyclotron heating is an effective tool for accelerating deuterium (D) beams to the MeV energy range, suitable for studying ITER relevant fast particle physics in plasmas without significant tritium content. Such experiments were recently conducted in JET with an ITER like wall in D plasmas with {sup 3}He concentrations up to 30% in order to boost the fusion reactivity by D-{sup 3}He reactions. The harmonic cyclotron heating produces high-energy tails in the MeV range of D ions by on-axis heating and of {sup 3}He ions by tangential off-axis heating. The discharges are characterized by long sawtooth free periods and a rich spectrum of MHD modes excited by the fast D and {sup 3}He ions. The partitions of the power, which depend on the distribution function of D, vary strongly over several slowing down times. Self-consistent modelling of the distribution function with the SELFO-light code are presented and compared with experimental data from fast particle diagnostics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Using AORSA to simulate helicon waves in DIII-D

Recent efforts have shown that helicon waves (fast waves at > 20ω{sub ci}) may be an attractive option for driving efficient off-axis current drive during non-inductive tokamak operation for DIII-D, ITER and DEMO. For DIII-D scenarios, the ray tracing code, GENRAY, has been extensively used to study helicon current drive efficiency and location as a function of many plasma parameters. The full wave code, AORSA, which is applicable to arbitrary Larmor radius and can resolve arbitrary ion cyclotron harmonic order, has been recently used to validate the ray tracing technique at these high cyclotron harmonics. If the SOL is ignored, it will be shown that the GENRAY and AORSA calculated current drive profiles are comparable for the envisioned high beta advanced scenarios for DIII-D, where there is high single pass absorption due to electron Landau damping and minimal ion damping. AORSA is also been used to estimate possible SOL effects on helicon current drive coupling and SOL absorption due to collisional and slow wave effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Steady state thermal-hydraulic analyses of the MITICA cooling circuits

Megavolt ITER Injector Concept Advancement is the full scale prototype of the heating and current drive neutral beam injectors for ITER, to be built at Consorzio RFX (Padova). The engineering design of its components is challenging: the total heat loads they will be subjected to (expected between 2 and 19 MW), the high heat fluxes (up to 20 MW/m{sup 2}), and the beam pulse duration up to 1 h, set demanding requirements for reliable active cooling circuits. In support of the design, the thermo-hydraulic behavior of each cooling circuit under steady state condition has been investigated by using one-dimensional models. The final results, obtained considering a number of optimizations for the cooling circuits, show that all the requirements in terms of flow rate, temperature, and pressure drop are properly fulfilled.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Quantum learning of classical stochastic processes: The completely positive realization problem

Among several tasks in Machine Learning, a specially important one is the problem of inferring the latent variables of a system and their causal relations with the observed behavior. A paradigmatic instance of this is the task of inferring the hidden Markov model underlying a given stochastic process. This is known as the positive realization problem (PRP), [L. Benvenuti and L. Farina, IEEE Trans. Autom. Control 49(5), 651–664 (2004)] and constitutes a central problem in machine learning. The PRP and its solutions have far-reaching consequences in many areas of systems and control theory, and is nowadays an important piece in the broad field of positive systems theory. We consider the scenario where the latent variables are quantum (i.e., quantum states of a finite-dimensional system) and the system dynamics is constrained only by physical transformations on the quantum system. The observable dynamics is then described by a quantum instrument, and the task is to determine which quantum instrument — if any — yields the process at hand by iterative application. We take as a starting point the theory of quasi-realizations, whence a description of the dynamics of the process is given in terms of linear maps on state vectors and probabilities are given by linear functionals on the state vectors. This description, despite its remarkable resemblance with the hidden Markov model, or the iterated quantum instrument, is however devoid of any stochastic or quantum mechanical interpretation, as said maps fail to satisfy any positivity conditions. The completely positive realization problem then consists in determining whether an equivalent quantum mechanical description of the same process exists. We generalize some key results of stochastic realization theory, and show that the problem has deep connections with operator systems theory, giving possible insight to the lifting problem in quotient operator systems. Our results have potential applications in quantum machine learning, device-independent characterization and reverse-engineering of stochastic processes and quantum processors, and more generally, of dynamical processes with quantum memory [M. Guţă, Phys. Rev. A 83(6), 062324 (2011); M. Guţă and N. Yamamoto, e-print http://arxiv.org/abs/1303.3771 (2013)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Polarization effects on the electric properties of urea and thiourea molecules in solid phase

We present theoretical results for the dipole moment, linear polarizability, and first hyperpolarizability of the urea and thiourea molecules in solid phase. The in-crystal electric properties were determined by applying a supermolecule approach in combination with an iterative electrostatic scheme, in which the surrounding molecules are represented by point charges. It is found for both urea and thiourea molecules that the influence of the polarization effects is mild for the linear polarizability, but it is marked for the dipole moment and first hyperpolarizability. The replacement of oxygen atoms by sulfur atoms increases, in general, the electric responses. Our second-order Møller–Plesset perturbation theory based iterative scheme predicts for the in-crystal dipole moment of urea and thiourea the values of 7.54 and 9.19 D which are, respectively, increased by 61% and 58%, in comparison with the corresponding isolated values. The result for urea is in agreement with the available experimental result of 6.56 D. In addition, we present an estimate of macroscopic quantities considering explicit unit cells of urea and thiourea crystals including environment polarization effects. These supermolecule calculations take into account partially the exchange and dispersion effects. The results illustrate the role played by the electrostatic interactions on the static second-order nonlinear susceptibility of the urea crystal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

FJK - A cap-free fragment approach with embedding Fock potentials

We present a cap-free fragment-based approach for Hartree-Fock calculations where full Fock potentials are used for monomer embedding. In this FJK (Fragmentation with Coulomb (J) and exchange (K) embedding) method the system is divided into fragments by heterolytic fission of covalent bonds. The one-electron operators for each fragment are built including the mean-field Coulomb and exchange potential of all the remaining monomers. The description is improved by iterative updates of the monomer potentials within which the method converges to the full system Hartree-Fock result. It is shown that a small number of iterations is sufficient to yield errors in the absolute energy comparable to those usually observed in density fitting procedures. Conformational energies of organic molecules are used as benchmark, demonstrating the robustness of the procedure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Vapor shielding models and the energy absorbed by divertor targets during transient events

The erosion of divertor targets caused by high heat fluxes during transients is a serious threat to ITER operation, as it is going to be the main factor determining the divertor lifetime. Under the influence of extreme heat fluxes, the surface temperature of plasma facing components can reach some certain threshold, leading to an onset of intense material evaporation. The latter results in formation of cold dense vapor and secondary plasma cloud. This layer effectively absorbs the energy of the incident plasma flow, turning it into its own kinetic and internal energy and radiating it. This so called vapor shielding is a phenomenon that may help mitigating the erosion during transient events. In particular, the vapor shielding results in saturation of energy (per unit surface area) accumulated by the target during single pulse of heat load at some level E{sub max}. Matching this value is one of the possible tests to verify complicated numerical codes, developed to calculate the erosion rate during abnormal events in tokamaks. The paper presents three very different models of vapor shielding, demonstrating that E{sub max} depends strongly on the heat pulse duration, thermodynamic properties, and evaporation energy of the irradiated target material. While its dependence on the other shielding details such as radiation capabilities of material and dynamics of the vapor cloud is logarithmically weak. The reason for this is a strong (exponential) dependence of the target material evaporation rate, and therefore the “strength” of vapor shield on the target surface temperature. As a result, the influence of the vapor shielding phenomena details, such as radiation transport in the vapor cloud and evaporated material dynamics, on the E{sub max} is virtually completely masked by the strong dependence of the evaporation rate on the target surface temperature. However, the very same details define the amount of evaporated particles, needed to provide an effective shielding to the target, and, therefore, strongly influence resulting erosion rate. Thus, E{sub max} cannot be used for validation of shielding models and codes, aimed at the target material erosion calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Impurity-induced divertor plasma oscillations

Two different oscillatory plasma regimes induced by seeding the plasma with high- and low-Z impurities are found for ITER-like divertor plasmas, using computer modeling with the DUSTT/UEDGE and SOLPS4.3 plasma-impurity transport codes. The oscillations are characterized by significant variations of the impurity-radiated power and of the peak heat load on the divertor targets. Qualitative analysis of the divertor plasma oscillations reveals different mechanisms driving the oscillations in the cases of high- and low-Z impurity seeding. The oscillations caused by the high-Z impurities are excited near the X-point by an impurity-related instability of the radiation-condensation type, accompanied by parallel impurity ion transport affected by the thermal and plasma friction forces. The driving mechanism of the oscillations induced by the low-Z impurities is related to the cross-field transport of the impurity atoms, causing alteration between the high and low plasma temperature regimes in the plasma recycling region near the divertor targets. The implications of the impurity-induced plasma oscillations for divertor operation in the next generation tokamaks are also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Probing off-Hugoniot states in Ta, Cu, and Al to 1000 GPa compression with magnetically driven liner implosions

We report on a new technique for obtaining off-Hugoniot pressure vs. density data for solid metals compressed to extreme pressure by a magnetically driven liner implosion on the Z-machine (Z) at Sandia National Laboratories. In our experiments, the liner comprises inner and outer metal tubes. The inner tube is composed of a sample material (e.g., Ta and Cu) whose compressed state is to be inferred. The outer tube is composed of Al and serves as the current carrying cathode. Another aluminum liner at much larger radius serves as the anode. A shaped current pulse quasi-isentropically compresses the sample as it implodes. The iterative method used to infer pressure vs. density requires two velocity measurements. Photonic Doppler velocimetry probes measure the implosion velocity of the free (inner) surface of the sample material and the explosion velocity of the anode free (outer) surface. These two velocities are used in conjunction with magnetohydrodynamic simulation and mathematical optimization to obtain the current driving the liner implosion, and to infer pressure and density in the sample through maximum compression. This new equation of state calibration technique is illustrated using a simulated experiment with a Cu sample. Monte Carlo uncertainty quantification of synthetic data establishes convergence criteria for experiments. Results are presented from experiments with Al/Ta, Al/Cu, and Al liners. Symmetric liner implosion with quasi-isentropic compression to peak pressure ∼1000 GPa is achieved in all cases. These experiments exhibit unexpectedly softer behavior above 200 GPa, which we conjecture is related to differences in the actual and modeled properties of aluminum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Self-consistent second-order Green’s function perturbation theory for periodic systems

Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green’s function methods capable of quantitatively describing weak and at least qualitatively strong correlations appear as promising candidates for computational treatment of periodic systems. We present a periodic implementation of temperature-dependent self-consistent 2nd-order Green’s function (GF2) method, where the self-energy is evaluated in the basis of atomic orbitals. Evaluating the real-space self-energy in atomic orbitals and solving the Dyson equation in k-space are the key components of a computationally feasible algorithm. We apply this technique to the one-dimensional hydrogen lattice — a prototypical crystalline system with a realistic Hamiltonian. By analyzing the behavior of the spectral functions, natural occupations, and self-energies, we claim that GF2 is able to recover metallic, band insulating, and at least qualitatively Mott regimes. We observe that the iterative nature of GF2 is essential to the emergence of the metallic and Mott phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗