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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Effect of total and pair configurational entropy in determining dynamics of supercooled liquids over a range of densities

In this paper, we present a study of supercooled liquids interacting with the Lennard Jones potential and the corresponding purely repulsive (Weeks-Chandler-Andersen) potential, over a range of densities and temperatures, in order to understand the origin of their different dynamics in spite of their structures being similar. Using the configurational entropy as the thermodynamic marker via the Adam Gibbs relation, we show that the difference in the dynamics of these two systems at low temperatures can be explained from thermodynamics. At higher densities both the thermodynamical and dynamical difference between these model systems decrease, which is quantitatively demonstrated in this paper by calculating different parameters. The study also reveals the origin of the difference in pair entropy despite the similarity in the structure. Although the maximum difference in structure is obtained in the partial radial distribution function of the B type of particles, the rdf of AA pairs and AB pairs gives rise to the differences in the entropy and dynamics. This work supports the observation made in an earlier study [A. Banerjee et al., Phys. Rev. Lett. 113, 225701 (2014)] and shows that they are generic in nature, independent of density.

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

Using a pruned, nondirect product basis in conjunction with the multi-configuration time-dependent Hartree (MCTDH) method

In this paper, we propose a pruned, nondirect product multi-configuration time dependent Hartree (MCTDH) method for solving the Schrödinger equation. MCTDH uses optimized 1D basis functions, called single particle functions, but the size of the standard direct product MCTDH basis scales exponentially with D, the number of coordinates. We compare the pruned approach to standard MCTDH calculations for basis sizes small enough that the latter are possible and demonstrate that pruning the basis reduces the CPU cost of computing vibrational energy levels of acetonitrile (D = 12) by more than two orders of magnitude. Using the pruned method, it is possible to do calculations with larger bases, for which the cost of standard MCTDH calculations is prohibitive. Pruning the basis complicates the evaluation of matrix-vector products. In this paper, they are done term by term for a sum-of-products Hamiltonian. When no attempt is made to exploit the fact that matrices representing some of the factors of a term are identity matrices, one needs only to carefully constrain indices. In this paper, we develop new ideas that make it possible to further reduce the CPU time by exploiting identity matrices.

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

High sensitivity far infrared laser diagnostics for the C-2U advanced beam-driven field-reversed configuration plasmas

A high sensitivity multi-channel far infrared laser diagnostics with switchable interferometry and polarimetry operation modes for the advanced neutral beam-driven C-2U field-reversed configuration (FRC) plasmas is described. The interferometer achieved superior resolution of 1 × 10{sup 16} m{sup −2} at >1.5 MHz bandwidth, illustrated by measurement of small amplitude high frequency fluctuations. The polarimetry achieved 0.04° instrument resolution and 0.1° actual resolution in the challenging high density gradient environment with >0.5 MHz bandwidth, making it suitable for weak internal magnetic field measurements in the C-2U plasmas, where the maximum Faraday rotation angle is less than 1°. The polarimetry resolution data is analyzed, and high resolution Faraday rotation data in C-2U is presented together with direct evidences of field reversal in FRC magnetic structure obtained for the first time by a non-perturbative method.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Dual wavelength imaging of a scrape-off layer in an advanced beam-driven field-reversed configuration

A dual wavelength imaging system has been developed and installed on C-2U to capture 2D images of a He jet in the Scrape-Off Layer (SOL) of an advanced beam-driven Field-Reversed Configuration (FRC) plasma. The system was designed to optically split two identical images and pass them through 1 nm FWHM filters. Dual wavelength images are focused adjacent on a large format CCD chip and recorded simultaneously with a time resolution down to 10 μs using a gated micro-channel plate. The relatively compact optical system images a 10 cm plasma region with a spatial resolution of 0.2 cm and can be used in a harsh environment with high electro-magnetic noise and high magnetic field. The dual wavelength imaging system provides 2D images of either electron density or temperature by observing spectral line pairs emitted by He jet atoms in the SOL. A large field of view, combined with good space and time resolution of the imaging system, allows visualization of macro-flows in the SOL. First 2D images of the electron density and temperature observed in the SOL of the C-2U FRC are presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Jet outflow and open field line measurements on the C-2U advanced beam-driven field-reversed configuration plasma experiment

Knowledge and control of the axial outflow of plasma particles and energy along open-magnetic-field lines are of crucial importance to the stability and longevity of the advanced beam-driven field-reversed configuration plasma. An overview of the diagnostic methods used to perform measurements on the open field line plasma on C-2U is presented, including passive Doppler impurity spectroscopy, microwave interferometry, and triple Langmuir probe measurements. Results of these measurements provide the jet ion temperature and axial velocity, electron density, and high frequency density fluctuations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Enhanced magnetic field probe array for improved excluded flux calculations on the C-2U advanced beam-driven field-reversed configuration plasma experiment

External flux conserving coils were installed onto the exterior of the C-2U [M. W. Binderbauer et al., Phys. Plasmas 22, 056110 (2015)] confinement vessel to increase the flux confinement time of the system. The 0.5 in. stainless steel vessel wall has a skin time of ∼5 ms. The addition of the external copper coils effectively increases this time to ∼7 ms. This led to better-confined/longer-lived field-reversed configuration (FRC) plasmas. The fringing fields generated by the external coils have the side effect of rendering external field measurements invalid. Such measurements were key to the previous method of excluded flux calculation [M. C. Thompson et al., Rev. Sci. Instrum. 83, 10D709 (2012)]. A new array of B-dot probes and Rogowski coils were installed to better determine the amount of flux leaked out of the system and ultimately provide a more robust measurement of plasma parameters related to pressure balance including the excluded flux radius. The B-dot probes are surface mountable chip inductors with inductance of 33 μH capable of measuring the DC magnetic field and transient field, due to resistive current decay in the wall/coils, when coupled with active integrators. The Rogowski coils measure the total change in current in each external coil (150 A/2 ms). Currents were also actively driven in the external coils. This renders the assumption of total flux conservation invalid which further complicates the analysis process. The ultimate solution to these issues and the record breaking resultant FRC lifetimes will be presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Fast imaging diagnostics on the C-2U advanced beam-driven field-reversed configuration device

The C-2U device employed neutral beam injection, end-biasing, and various particle fueling techniques to sustain a Field-Reversed Configuration (FRC) plasma. As part of the diagnostic suite, two fast imaging instruments with radial and nearly axial plasma views were developed using a common camera platform. To achieve the necessary viewing geometry, imaging lenses were mounted behind re-entrant viewports attached to welded bellows. During gettering, the vacuum optics were retracted and isolated behind a gate valve permitting their removal if cleaning was necessary. The axial view incorporated a stainless-steel mirror in a protective cap assembly attached to the vacuum-side of the viewport. For each system, a custom lens-based, high-throughput optical periscope was designed to relay the plasma image about half a meter to a high-speed camera. Each instrument also contained a remote-controlled filter wheel, set between shots to isolate a particular hydrogen or impurity emission line. The design of the camera platform, imaging performance, and sample data for each view is presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Diagnostic suite of the C-2U advanced beam-driven field-reversed configuration plasma experiment

The C-2U experiment at Tri Alpha Energy studies the evolution of field-reversed configuration (FRC) plasmas sustained by neutral beam injection. Data on the FRC plasma performance are provided by a comprehensive suite of diagnostics that includes magnetic sensors, interferometry, Thomson scattering, spectroscopy, bolometry, reflectometry, neutral particle analyzers, and fusion product detectors. While many of these diagnostic systems were inherited from the preceding experiment C-2, C-2U has a variety of new and upgraded diagnostic systems: multi-chord far-infrared polarimetry, multiple fast imaging cameras with selectable atomic line filters, proton detector arrays, and 100 channel bolometer units capable of observing multiple regions of the spectrum simultaneously. In addition, extensive ongoing work focuses on advanced methods of measuring separatrix shape and plasma current profile that will facilitate equilibrium reconstruction and active control of the FRC plasma.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space approach is used to partition large configuration interaction (CI) vectors and generate a sufficient number of batches that can be distributed to the available cores. Massively parallel CI calculations with large active spaces can be performed. The new parallel MCSCF implementation is tested for the chromium trimer and for an active space of 20 electrons in 20 orbitals, which can now routinely be performed. Unprecedented CI calculations with an active space of 22 electrons in 22 orbitals for the pentacene systems were performed and a single CI iteration calculation with an active space of 24 electrons in 24 orbitals for the chromium tetramer was possible. In conclusion, the chromium tetramer corresponds to a CI expansion of one trillion Slater determinants (914 058 513 424) and is the largest conventional CI calculation attempted up to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Drift-wave stability in the field-reversed configuration

Gyrokinetic simulations of C-2-like field-reversed configuration (FRC) find that electrostatic drift-waves are locally stable in the core. The stabilization mechanisms include finite Larmor radius effects, magnetic well (negative grad-B), and fast electron short circuit effects. In the scrape-off layer (SOL), collisionless electrostatic drift-waves in the ion-to-electron-scale are destabilized by electron temperature gradients due to the resonance with locally barely trapped electrons. Collisions can suppress this instability, but a collisional drift-wave instability still exists at realistic pressure gradients. Simulation results are in qualitative agreement with C-2 FRC experiments. In particular, the lack of ion-scale instability in the core is not inconsistent with experimental measurements of a fluctuation spectrum showing a depression at ion-scales. Here, the pressure gradient thresholds for the SOL instability from simulations are also consistent with the critical gradient behavior observed in experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Excitation variance matching with limited configuration interaction expansions in variational Monte Carlo

In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states’ accuracies become desirable. As a direct measure of a wave function’s accuracy, the energy variance offers one route to achieving such a balance. Here, we develop and test a variance matching approach for predicting excitation energies within the context of variational Monte Carlo and selective configuration interaction. In a series of tests on small but difficult molecules, we demonstrate that the approach it is effective at delivering accurate excitation energies when the wave function is far from the exhaustive flexibility limit. Results in C3, where we combine this approach with variational Monte Carlo orbital optimization, are especially encouraging.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Domain configurations in dislocations embedded hexagonal manganite systems: From the view of graph theory

Topological defects and their interactions often arouse multiple types of emerging phenomena from edge states in Skyrmions to disclination pairs in liquid crystals. In hexagonal manganites, partial edge dislocations, a prototype topological defect, are ubiquitous and they significantly alter the topologically protected domains and their behaviors. In this work, combining electron microscopy experiment and graph theory analysis, we report a systematic study of the connections and configurations of domains in this dislocation embedded system. Rules for domain arrangement are established. The dividing line between domains, which can be attributed by the strain field of dislocations, is accurately described by a genus model from a higher dimension in the graph theory. In conclusion, our results open a door for the understanding of domain patterns in topologically protected multiferroic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions

We propose to accelerate convergence toward full configuration interaction (FCI) energetics by using the coupled-cluster approach, in which singly and doubly excited clusters, needed to determine the energy, are iterated in the presence of their three- and four-body counterparts extracted from FCI quantum Monte Carlo (FCIQMC) propagations. Finally, preliminary calculations for the water molecule at the equilibrium and stretched geometries show that we can accurately extrapolate the FCI energetics based on the early stages of FCIQMC propagations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Global simulation of ion temperature gradient instabilities in a field-reversed configuration

We investigate the global properties of drift waves in the beam driven field-reversed configuration (FRC), the C2-U device, in which the central FRC and its scrape-off layer (SOL) plasma are connected with the formation sections and divertors. The ion temperature gradient modes are globally connected and unstable across these regions, while they are linearly stable inside the FRC separatrix. The unstable global drift waves in the SOL show an axially varying structure that is less intense near the central FRC region and the mirror throat areas, while being more robust in the bad curvature formation exit areas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

A multilayer multi-configurational approach to efficiently simulate large-scale circuit-based quantum computers on classical machines

Here, a multilayer multi-configurational theory framework is adapted to simulate circuit-based quantum computers. Quantum addition of superpositions of an exponential number of summands is performed in polynomial time with high accuracy. We demonstrate numerically accurate calculations including up to one million qubits for entangling benchmarks. Simulation cost can be assessed by entropy-based entanglement measures. For the considered systems, we show that the entanglement only grows weakly with the system size. The present simulations demonstrate how quantum algorithms in low-entropy regimes can be used efficiently on classically simulated quantum computers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Verification of local electrostatic gyrokinetic simulation of driftwave instability in field-reversed configuration

Local linear simulations of ion temperature gradient (ITG) instabilities using a gyrokinetic particle code GKD1D have been verified by comparing with the analytic dispersion relation in the slab geometry and by benchmarking with a global gyrokinetic code GTC-X in a realistic field-reversed configuration (FRC). Results of ITG simulations using either adiabatic or kinetic electrons exhibit excellent agreements between the two codes for linear frequencies, growth rates, and mode structures. The ITG modes in the FRC scrape-off layer region are mostly dominated by the poloidal m = 1 harmonic. Kinetic electrons enhance the subdominant m = 2 harmonic and the even parity dominates the ITG mode structure. Kinetic electrons increase the growth rates for the low-n modes, but decrease the growth rates for the high-n modes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Fusion gain from cylindrical liner-driven implosions of field reversed configurations

MagLIF experiments [M.R. Gomez et al., Phys. Plasmas 22, 056306 (2015)] on Z have demonstrated the basic principles of Magneto-Inertial Fusion (MIF) for wall confined plasmas. Other MIF schemes have been proposed based on the liner implosion of closed field magnetically confined plasmas such as Field Reversed Configurations (FRCs) [T. P. Intrator et al., Phys. Plasmas 15, 042505 (2008)]. We present a semi-analytical model of liner driven FRC implosions that predicts the fusion gain of such systems. The model predicts a fusion gain near unity for an FRC imploded by a liner driven by the Z Machine. We show that FRCs could be formed and imploded at the Z facility using the AutoMag liner concept [S. A. Slutz et al., Phys. Plasmas 24, 012704 (2017)]. Furthermore, an initial bias magnetic field can be supplied by the external magnets used in MagLIF experiments. The reverse field is then supplied by an AutoMag liner, which has helical conducting paths imbedded in an insulating substance. Experiments [Shipley et al., Phys. Plasmas 26, 052705 (2019)] have demonstrated that AutoMag can generate magnetic fields greater than 30 Tesla inside of the liner. We have performed 2D Radiation MHD simulations of the formation and implosion of an FRC, which are in good agreement with the analytical model. The FRC formation process could be studied on small pulsed power machines delivering about 1 MA.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Experimental study of atmospheric pressure single-pulse nanosecond discharge in pin-to-pin configuration

We present an experimental study of nanosecond high-voltage discharges in a pin-to-pin electrode configuration at atmospheric conditions operating in single-pulse mode (no memory effects). Discharge parameters were measured using microwave Rayleigh scattering, laser Rayleigh scattering, optical emission spectroscopy enhanced with a nanosecond probing pulse, and fast photography. Spark and corona discharge regimes were studied for electrode gap sizes 2-10 mm and discharge pulse duration of 90 ns. The spark regime was observed for gaps < 6 mm using discharge pulse energies of 0.6-1 mJ per mm of the gap length. Higher electron number densities, total electron number per gap length, discharge currents, and gas temperatures were observed for smaller electrode gaps and larger pulse energies, reaching maximal values of about 7.5 x 10 15 cm -3 , 3.5 x 10 11 electrons per mm, 22 A, and 4,000 K (at 10 microseconds after the discharge), respectively, for a 2 mm gap and 1 mJ/mm discharge pulse energy. Initial breakdown was followed by a secondary breakdown occurring about 30-70 ns later and was associated with ignition of a cathode spot and transition to cathodic arc. Here, a majority of the discharge pulse energy was deposited into the gas before the secondary breakdown (85-89%). The electron number density after the ns-discharge pulse decayed with a characteristic time scale of 150 ns governed by dissociative recombination and electron attachment to oxygen mechanisms. For the corona regime, substantially lower pulse energies (~0.1 mJ/mm), peak conduction current (1-2 A), and electron numbers (3-5 x 10 10 electrons per mm), and gas temperatures (360 K) were observed.

42 ENGINEERING↗