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At least 1,621 records · Page 90

A stochastic thermostat algorithm for coarse-grained thermomechanical modeling of large-scale soft matters: Theory and application to microfilaments

As all-atom molecular dynamics method is limited by its enormous computational cost, various coarse-grained strategies have been developed to extend the length scale of soft matters in the modeling of mechanical behaviors. However, the classical thermostat algorithm in highly coarse-grained molecular dynamics method would underestimate the thermodynamic behaviors of soft matters (e.g. microfilaments in cells), which can weaken the ability of materials to overcome local energy traps in granular modeling. Based on all-atom molecular dynamics modeling of microfilament fragments (G-actin clusters), a new stochastic thermostat algorithm is developed to retain the representation of thermodynamic properties of microfilaments at extra coarse-grained level. The accuracy of this stochastic thermostat algorithm is validated by all-atom MD simulation. This new stochastic thermostat algorithm provides an efficient way to investigate the thermomechanical properties of large-scale soft matters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Accelerating population balance-Monte Carlo simulation for coagulation dynamics from the Markov jump model, stochastic algorithm and GPU parallel computing

This paper proposes a comprehensive framework for accelerating population balance-Monte Carlo (PBMC) simulation of particle coagulation dynamics. By combining Markov jump model, weighted majorant kernel and GPU (graphics processing unit) parallel computing, a significant gain in computational efficiency is achieved. The Markov jump model constructs a coagulation-rule matrix of differentially-weighted simulation particles, so as to capture the time evolution of particle size distribution with low statistical noise over the full size range and as far as possible to reduce the number of time loopings. Here three coagulation rules are highlighted and it is found that constructing appropriate coagulation rule provides a route to attain the compromise between accuracy and cost of PBMC methods. Further, in order to avoid double looping over all simulation particles when considering the two-particle events (typically, particle coagulation), the weighted majorant kernel is introduced to estimate the maximum coagulation rates being used for acceptance–rejection processes by single-looping over all particles, and meanwhile the mean time-step of coagulation event is estimated by summing the coagulation kernels of rejected and accepted particle pairs. The computational load of these fast differentially-weighted PBMC simulations (based on the Markov jump model) is reduced greatly to be proportional to the number of simulation particles in a zero-dimensional system (single cell). Finally, for a spatially inhomogeneous multi-dimensional (multi-cell) simulation, the proposed fast PBMC is performed in each cell, and multiple cells are parallel processed by multi-cores on a GPU that can implement the massively threaded data-parallel tasks to obtain remarkable speedup ratio (comparing with CPU computation, the speedup ratio of GPU parallel computing is as high as 200 in a case of 100 cells with 10 000 simulation particles per cell). These accelerating approaches of PBMC are demonstrated in a physically realistic Brownian coagulation case. The computational accuracy is validated with benchmark solution of discrete-sectional method. The simulation results show that the comprehensive approach can attain very favorable improvement in cost without sacrificing computational accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Multiscale Universal Interface: A concurrent framework for coupling heterogeneous solvers

Graphical abstract: - Abstract: Concurrently coupled numerical simulations using heterogeneous solvers are powerful tools for modeling multiscale phenomena. However, major modifications to existing codes are often required to enable such simulations, posing significant difficulties in practice. In this paper we present a C++ library, i.e. the Multiscale Universal Interface (MUI), which is capable of facilitating the coupling effort for a wide range of multiscale simulations. The library adopts a header-only form with minimal external dependency and hence can be easily dropped into existing codes. A data sampler concept is introduced, combined with a hybrid dynamic/static typing mechanism, to create an easily customizable framework for solver-independent data interpretation. The library integrates MPI MPMD support and an asynchronous communication protocol to handle inter-solver information exchange irrespective of the solvers' own MPI awareness. Template metaprogramming is heavily employed to simultaneously improve runtime performance and code flexibility. We validated the library by solving three different multiscale problems, which also serve to demonstrate the flexibility of the framework in handling heterogeneous models and solvers. In the first example, a Couette flow was simulated using two concurrently coupled Smoothed Particle Hydrodynamics (SPH) simulations of different spatial resolutions. In the second example, we coupled the deterministic SPH method with the stochastic Dissipative Particle Dynamics (DPD) method to study the effect of surface grafting on the hydrodynamics properties on the surface. In the third example, we consider conjugate heat transfer between a solid domain and a fluid domain by coupling the particle-based energy-conserving DPD (eDPD) method with the Finite Element Method (FEM)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Extension of moment projection method to the fragmentation process

The method of moments is a simple but efficient method of solving the population balance equation which describes particle dynamics. Recently, the moment projection method (MPM) was proposed and validated for particle inception, coagulation, growth and, more importantly, shrinkage; here the method is extended to include the fragmentation process. The performance of MPM is tested for 13 different test cases for different fragmentation kernels, fragment distribution functions and initial conditions. Comparisons are made with the quadrature method of moments (QMOM), hybrid method of moments (HMOM) and a high-precision stochastic solution calculated using the established direct simulation algorithm (DSA) and advantages of MPM are drawn.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Low frequency eddy current benchmark study for model validation

This paper presents results of an eddy current model validation study. Precise measurements were made using an impedance analyzer to investigate changes in impedance due to Electrical Discharge Machining (EDM) notches in aluminum plates. Each plate contained one EDM notch at an angle of 0, 10, 20, or 30 degrees from the normal of the plate surface. Measurements were made with the eddy current probe both scanning parallel and perpendicular to the notch length. The experimental response from the vertical and oblique notches will be reported and compared to results from different numerical simulation codes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The effect of the atmospheric condition on the extensive air shower analysis at the Telescope Array experiment

The accuracies in determination of air shower parameters such as longitudinal profiles or primary energies with the fluorescence detection technique are strongly dependent on atmospheric conditions of the molecular and aerosol components. Moreover, air fluorescence photon yield depends on the atmospheric density, and the transparency of the air for fluorescence photons depends on the atmospheric conditions from EAS to FDs. In this paper, we describe the atmospheric monitoring system in the Telescope Array (TA experiment), and the impact of the atmospheric conditions in air shower reconstructions. The systematic uncertainties of the determination of the primary cosmic ray energies and of the measurement of depth of maximum development (X{sub max}) of EASs due to atmospheric variance are evaluated by Monte Carlo simulation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Proposal of an Arc Detection Technique Based on RF Measurements for the ITER ICRF Antenna

RF arc detection is a key operational and safety issue for the ICRF system on ITER. Indeed the high voltages inside the antenna put it at risk of arcing, which could cause substantial damage. This paper describes the various possibilities explored by circuit simulation and the strategy now considered to protect the ITER ICRF antenna from RF arcs.

43 PARTICLE ACCELERATORS↗

Numerical simulations of strong incompressible magnetohydrodynamic turbulence

Magnetised plasma turbulence pervades the universe and is likely to play an important role in a variety of astrophysical settings. Magnetohydrodynamics (MHD) provides the simplest theoretical framework in which phenomenological models for the turbulent dynamics can be built. Numerical simulations of MHD turbulence are widely used to guide and test the theoretical predictions; however, simulating MHD turbulence and accurately measuring its scaling properties is far from straightforward. Computational power limits the calculations to moderate Reynolds numbers and often simplifying assumptions are made in order that a wider range of scales can be accessed. After describing the theoretical predictions and the numerical approaches that are often employed in studying strong incompressible MHD turbulence, we present the findings of a series of high-resolution direct numerical simulations. We discuss the effects that insufficiencies in the computational approach can have on the solution and its physical interpretation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Note: A real-time beam current density meter

We have developed a real-time beam current density meter for charged particle beams. It measures the mean current density by collimating a uniform and large diameter primary beam. The suppression of the secondary electrons and the deflection of the beam were simulated, and it was tested with a 105 keV Ar{sup 7+} ion beam.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Double shock front formation in cylindrical radiative blast waves produced by laser irradiation of krypton gas

Radiative blast waves were created by irradiating a krypton cluster source from a supersonic jet with a high intensity femtosecond laser pulse. It was found that the radiation from the shock surface is absorbed in the optically thick upstream medium creating a radiative heat wave that travels supersonically ahead of the main shock. As the blast wave propagates into the heated medium, it slows and loses energy, and the radiative heat wave also slows down. When the radiative heat wave slows down to the transonic regime, a secondary shock in the ionization precursor is produced. This paper presents experimental data characterizing both the initial and secondary shocks and numerical simulations to analyze the double-shock dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Breaking of relativistically intense longitudinal space charge waves: A description using Dawson sheet model

Spatio-temporal evolution of relativistically intense longitudinal space charge waves in a cold homogeneous plasma is studied analytically as well as numerically, as an initial value problem, using Dawson sheet model. It is found that, except for very special initial conditions which generates the well known longitudinal Akhiezer-Polovin mode, for all other initial conditions, the waves break through a novel mechanism called phase mixing at an amplitude well below the Akhiezer-Polovin limit. An immediate consequence of this is, that Akhiezer-Polovin waves break when subjected to arbitrarily small longitudinal perturbations. We demonstrate this by performing extensive numerical simulations. This result may be of direct relevance to ultrashort, ultraintense laser/beam pulse-plasma interaction experiments where relativistically intense waves are routinely excited.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Atomistic characterization of SAM coatings as gate insulators in Si-based FET devices

Many nano-material systems are currently under consideration as possible candidates for gate dielectric insulators in both metal-oxide-semiconductor (MOSFET) and organic (OFET) field-effect transistors. In this contribution, the possibility of employing self-assembled monolayers (SAMs) of hydroxylated octadecyltrichlorosilane (OTS) chains on a (111) Si substrate as gate dielectrics is discussed; in particular ab initio theoretical simulations have been employed to study the structural properties, work function modifications, and the insulating properties of OTS thin film coatings on Si substrates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Design of 95 GHz gyrotron based on continuous operation copper solenoid with water cooling

The design work for 2nd harmonic 95 GHz, 50 kW gyrotron based on continuous operation copper solenoid is presented. Thermionic magnetron injection gun specifications were calculated according to the linear trade off equation, and simulated with CST program. Numerical code is used for cavity design using the non-uniform string equation as well as particle motion in the “cold” cavity field. The mode TE02 with low Ohmic losses in the cavity walls was chosen as the operating mode. The Solenoid is designed to induce magnetic field of 1.8 T over a length of 40 mm in the interaction region with homogeneity of ±0.34%. The solenoid has six concentric cylindrical segments (and two correction segments) of copper foil windings separated by water channels for cooling. The predicted temperature in continuous operation is below 93 °C. The parameters of the design together with simulation results of the electromagnetic cavity field, magnetic field, electron trajectories, and thermal analyses are presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Computational evaluation of the flexoelectric effect in dielectric solids

Flexoelectricity is a size-dependent electromechanical mechanism coupling polarization and strain gradient. It exists in a wide variety of materials, and is most noticeable for nanoscale objects, where strain gradients are higher. Simulations are important to understand flexoelectricity because experiments at very small scales are difficult, and analytical solutions are scarce. Here, we computationally evaluate the role of flexoelectricity in the electromechanical response of linear dielectric solids in two-dimensions. We deal with the higher-order coupled partial differential equations using smooth meshfree basis functions in a Galerkin method, which allows us to consider general geometries and boundary conditions. We focus on the most common setups to quantify the flexoelectric response, namely, bending of cantilever beams and compression of truncated pyramids, which are generally interpreted through approximate solutions. While these approximations capture the size-dependent flexoelectric electromechanical coupling, we show that they only provide order-of-magnitude estimates as compared with a solution fully accounting for the multidimensional nature of the problem. We discuss the flexoelectric mechanism behind the enhanced size-dependent elasticity in beam configurations. We show that this mechanism is also responsible for the actuation of beams under purely electrical loading, supporting the idea that a mechanical flexoelectric sensor also behaves as an actuator. The predicted actuation-induced curvature is in a good agreement with experimental results. The truncated pyramid configuration highlights the critical role of geometry and boundary conditions on the effective electromechanical response. Our results suggest that computer simulations can help understanding and quantifying the physical properties of flexoelectric devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Time-resolved photoemission electron microscopy imaging of mode coupling between three interacting magnetic vortices

The interactions between three magnetic vortices in a planar equilateral triangular arrangement were studied by time-resolved photoemission electron microscopy. The gyrotropic resonance frequencies of the three individual vortices in the tri-disk system are different from one another and also shifted from that of an isolated vortex by as much as 12%. A comparison with analytical calculations and numerical simulations shows that the observed frequency shifts result from the dipolar interaction between the vortices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Discrete velocity computations with stochastic variance reduction of the Boltzmann equation for gas mixtures

We extend a variance reduced discrete velocity method developed at UT Austin [1, 2] to gas mixtures with large mass ratios and flows with trace species. The mixture is stored as a collection of independent velocity distribution functions, each with a unique grid in velocity space. Different collision types (A-A, A-B, B-B, etc.) are treated independently, and the variance reduction scheme is formulated with different equilibrium functions for each separate collision type. The individual treatment of species enables increased focus on species important to the physics of the flow, even if the important species are present in trace amounts. The method is verified through comparisons to Direct Simulation Monte Carlo computations and the computational workload per time step is investigated for the variance reduced method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Gallium nitride L3 photonic crystal cavities with an average quality factor of 16 900 in the near infrared

Photonic crystal point-defect cavities were fabricated in a GaN free-standing photonic crystal slab. The cavities are based on the popular L3 design, which was optimized using an automated process based on a genetic algorithm, in order to maximize the quality factor. Optical characterization of several individual cavity replicas resulted in an average unloaded quality factor Q = 16 900 at the resonant wavelength λ∼1.3 μm, with a maximal measured Q value of 22 500. The statistics of both the quality factor and the resonant wavelength are well explained by first-principles simulations including fabrication disorder and background optical absorption.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Progress in preparing scenarios for operation of the International Thermonuclear Experimental Reactor

The development of operating scenarios is one of the key issues in the research for ITER which aims to achieve a fusion gain (Q) of ∼10, while producing 500 MW of fusion power for ≥300 s. The ITER Research plan proposes a success oriented schedule starting in hydrogen and helium, to be followed by a nuclear operation phase with a rapid development towards Q ∼ 10 in deuterium/tritium. The Integrated Operation Scenarios Topical Group of the International Tokamak Physics Activity initiates joint activities among worldwide institutions and experiments to prepare ITER operation. Plasma formation studies report robust plasma breakdown in devices with metal walls over a wide range of conditions, while other experiments use an inclined EC launch angle at plasma formation to mimic the conditions in ITER. Simulations of the plasma burn-through predict that at least 4 MW of Electron Cyclotron heating (EC) assist would be required in ITER. For H-modes at q{sub 95} ∼ 3, many experiments have demonstrated operation with scaled parameters for the ITER baseline scenario at n{sub e}/n{sub GW} ∼ 0.85. Most experiments, however, obtain stable discharges at H{sub 98(y,2)} ∼ 1.0 only for β{sub N} = 2.0–2.2. For the rampup in ITER, early X-point formation is recommended, allowing auxiliary heating to reduce the flux consumption. A range of plasma inductance (l{sub i}(3)) can be obtained from 0.65 to 1.0, with the lowest values obtained in H-mode operation. For the rampdown, the plasma should stay diverted maintaining H-mode together with a reduction of the elongation from 1.85 to 1.4. Simulations show that the proposed rampup and rampdown schemes developed since 2007 are compatible with the present ITER design for the poloidal field coils. At 13–15 MA and densities down to n{sub e}/n{sub GW} ∼ 0.5, long pulse operation (>1000 s) in ITER is possible at Q ∼ 5, useful to provide neutron fluence for Test Blanket Module assessments. ITER scenario preparation in hydrogen and helium requires high input power (>50 MW). H-mode operation in helium may be possible at input powers above 35 MW at a toroidal field of 2.65 T, for studying H-modes and ELM mitigation. In hydrogen, H-mode operation is expected to be marginal, even at 2.65 T with 60 MW of input power. Simulation code benchmark studies using hybrid and steady state scenario parameters have proved to be a very challenging and lengthy task of testing suites of codes, consisting of tens of sophisticated modules. Nevertheless, the general basis of the modelling appears sound, with substantial consistency among codes developed by different groups. For a hybrid scenario at 12 MA, the code simulations give a range for Q = 6.5–8.3, using 30 MW neutral beam injection and 20 MW ICRH. For non-inductive operation at 7–9 MA, the simulation results show more variation. At high edge pedestal pressure (T{sub ped} ∼ 7 keV), the codes predict Q = 3.3–3.8 using 33 MW NB, 20 MW EC, and 20 MW ion cyclotron to demonstrate the feasibility of steady-state operation with the day-1 heating systems in ITER. Simulations using a lower edge pedestal temperature (∼3 keV) but improved core confinement obtain Q = 5–6.5, when ECCD is concentrated at mid-radius and ∼20 MW off-axis current drive (ECCD or LHCD) is added. Several issues remain to be studied, including plasmas with dominant electron heating, mitigation of transient heat loads integrated in scenario demonstrations and (burn) control simulations in ITER scenarios.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗