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Results for “Computerized simulation”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Probing temperature gradients within the GaN buffer layer of AlGaN/GaN high electron mobility transistors with Raman thermography

We demonstrate the ability of confocal Raman thermography using a spatial filter and azimuthal polarization to probe vertical temperature gradients within the GaN buffer layer of operating AlGaN/GaN high electron mobility transistors. Temperature gradients in the GaN layer are measured by using offset focal planes to minimize the contribution from different regions of the GaN buffer. The measured temperature gradient is in good agreement with a thermal simulation treating the GaN thermal conductivity as homogeneous throughout the layer and including a low thermal conductivity nucleation layer to model the heat flow between the buffer and substrate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids with small bond angles: Effects of steric hindrance and ring formation

In this paper we develop a thermodynamic perturbation theory for two site associating fluids which exhibit bond cooperativity (system energy is non-pairwise additive). We include both steric hindrance and ring formation such that the equation of state is bond angle dependent. Here, the bond angle is the angle separating the centers of the two association sites. As a test, new Monte Carlo simulations are performed, and the theory is found to accurately predict the internal energy as well as the distribution of associated clusters as a function of bond angle.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Three-body interactions in complex fluids: Virial coefficients from simulation finite-size effects

A simulation technique is described for quantifying the contribution of three-body interactions to the thermodynamical properties of coarse-grained representations of complex fluids. The method is based on a new approach for determining virial coefficients from the measured volume-dependent asymptote of a certain structural function. By comparing the third virial coefficient B{sub 3} for a complex fluid with that of an approximate coarse-grained model described by a pair potential, three body effects can be quantified. The strategy is applicable to both Molecular Dynamics and Monte Carlo simulation. Its utility is illustrated via measurements of three-body effects in models of star polymers and in highly size-asymmetrical colloid-polymer mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Experimental study for the feasibility of using hard x-rays for micro-XRF analysis of multilayered metals

Application of polycapillary optical systems to improve a spatial resolution for the μ-XRF analysis by focusing a primary x-ray beam and/or by collecting fluorescence emission is well known. The challenge is to optimize them in combination with x-ray source for exciting K-lines above 20 keV that could allow characterization of many materials composed by heavy elements. To pursue this goal, preliminary studies on possible polycapillary lens employment in thickness determination for multilayer metal materials will be presented in this work. In this paper, the results of first attempts of integrating PyMCA with Monte Carlo simulation code (XMI-MSIM) that takes into account the secondary fluorescence effects on quantitative analysis of homogeneous matrices, in particular, metal alloys, are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2014

An investigation of the dynamic separation of spot welds under plane tensile pulses

We performed ultra-high-speed tests for purely opening spot welds using plane tensile pulses. A gun system generated a parallel impact of a projectile plate onto a welded plate. Induced by the interactions of the release waves, the welded plate opened purely under the plane tensile pulses. We used the laser velocity interferometer system for any reflector to measure the velocity histories of the free surfaces of the free part and the spot weld of the welded plate. We then used a scanning electron microscope to investigate the recovered welded plates. We found that the interfacial failure mode was mainly a brittle fracture and the cracks propagated through the spot nugget, while the partial interfacial failure mode was a mixed fracture comprised ductile fracture and brittle fracture. We used the measured velocity histories to evaluate the tension stresses in the free part and the spot weld of the welded plate by applying the characteristic theory. We also discussed the different constitutive behaviors of the metals under plane shock loading and under uniaxial split Hopkinson pressure bar tests. We then compared the numerically simulated velocity histories of the free surfaces of the free part and the spot weld of the welded plate with the measured results. The numerical simulations made use of the fracture stress criteria, and then the computed fracture modes of the tests were compared with the recovered results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Free energy of RNA-counterion interactions in a tight-binding model computed by a discrete space mapping

The thermodynamic stability of a folded RNA is intricately tied to the counterions and the free energy of this interaction must be accounted for in any realistic RNA simulations. Extending a tight-binding model published previously, in this paper we investigate the fundamental structure of charges arising from the interaction between small functional RNA molecules and divalent ions such as Mg{sup 2+} that are especially conducive to stabilizing folded conformations. The characteristic nature of these charges is utilized to construct a discretely connected energy landscape that is then traversed via a novel application of a deterministic graph search technique. This search method can be incorporated into larger simulations of small RNA molecules and provides a fast and accurate way to calculate the free energy arising from the interactions between an RNA and divalent counterions. The utility of this algorithm is demonstrated within a fully atomistic Monte Carlo simulation of the P4-P6 domain of the Tetrahymena group I intron, in which it is shown that the counterion-mediated free energy conclusively directs folding into a compact structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A new dipolar potential for numerical simulations of polar fluids on the 4D hypersphere

We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three-dimensional polar fluids. The simulation cell is defined to be the surface of the northern hemisphere of a four-dimensional (hyper)sphere. The point dipoles are constrained to remain tangent to the sphere and their interactions are derived from the basic laws of electrostatics in this geometry. The dipole-dipole potential has two singularities which correspond to the following boundary conditions: when a dipole leaves the northern hemisphere at some point of the equator, it reappears at the antipodal point bearing the same dipole moment. We derive all the formal expressions needed to obtain the thermodynamic and structural properties of a polar liquid at thermal equilibrium in actual numerical simulation. We notably establish the expression of the static dielectric constant of the fluid as well as the behavior of the pair correlation at large distances. We report and discuss the results of extensive numerical Monte Carlo simulations for two reference states of a fluid of dipolar hard spheres and compare these results with previous methods with a special emphasis on finite size effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

First-principles modeling of materials for nuclear energy applications

We discuss recent developments in the field of ab initio electronic structure theory and its use for studies of materials for nuclear energy applications. We review state-of-the-art simulation methods that allow for an efficient treatment of effects due to chemical and magnetic disorder, and illustrate their predictive power with examples of two materials systems, Fe-Cr-Ni alloys and Zr-Nb alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of moisture on the traction-separation behavior of cellulose nanocrystal interfaces

Interfaces and stress transfer between cellulose nanocrystals (CNCs) dictate the mechanical properties of hierarchical cellulose materials such as neat films and nanocomposites. An interesting question that remains is how the behavior of these interfaces changes due to environmental stimuli, most notably moisture. We present analyses on the traction-separation behavior between Iβ CNC elementary fibrils, providing insight into how the presence of a single atomic layer of water at these interfaces can drastically change the mechanical behavior. We find that molecular water at the interface between hydrophilic CNC surfaces has a negligible effect on the tensile separation adhesion energy. However, when water cannot hydrogen bond easily to the surface (i.e., hydrophobic surface), it tends to maintain hydrogen bonds with other water molecules across the interface and form a capillary bridge that serves to increase the energy required to separate the crystals. Under shear loading, water lowers the energy barriers to sliding by reducing the atomic friction and consequently the interlayer shear modulus between crystals. Our simulations indicate that these nanoscale interfaces and physical phenomena such as interfacial adhesion, interlayer shear properties, and stick-slip friction behavior can be drastically altered by the presence of water.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Mathematical model of marine diesel engine simulator for a new methodology of self propulsion tests

As a vessel operates in the open seas, a marine diesel engine simulator whose engine rotation is controlled to transmit through propeller shaft is a new methodology for the self propulsion tests to track the fuel saving in a real time. Considering the circumstance, this paper presents the real time of marine diesel engine simulator system to track the real performance of a ship through a computer-simulated model. A mathematical model of marine diesel engine and the propeller are used in the simulation to estimate fuel rate, engine rotating speed, thrust and torque of the propeller thus achieve the target vessel’s speed. The input and output are a real time control system of fuel saving rate and propeller rotating speed representing the marine diesel engine characteristics. The self-propulsion tests in calm waters were conducted using a vessel model to validate the marine diesel engine simulator. The simulator then was used to evaluate the fuel saving by employing a new mathematical model of turbochargers for the marine diesel engine simulator. The control system developed will be beneficial for users as to analyze different condition of vessel’s speed to obtain better characteristics and hence optimize the fuel saving rate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Optics of the NIFS negative ion source test stand by infrared calorimetry and numerical modelling

At National Institute for Fusion Science (NIFS), a multi-ampere negative ion source is used to support the R&D on H{sup −} production, extraction, and acceleration. In this contribution, we study the characteristics of the acceleration system of this source, in order to characterize the beam optics at different operational conditions. A dedicated experimental campaign was carried out at NIFS, using as main diagnostic the infra-red imaging of the beam profiles. The experimental measurements are also compared with 3D numerical simulations, in order to validate the codes and to assess their degree of reliability. The simulations show a satisfactory agreement with the experimental results.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Determination of the critical micelle concentration in simulations of surfactant systems

Alternative methods for determining the critical micelle concentration (cmc) are investigated using canonical and grand canonical Monte Carlo simulations of a lattice surfactant model. A common measure of the cmc is the “free” (unassociated) surfactant concentration in the presence of micellar aggregates. Many prior simulations of micellizing systems have observed a decrease in the free surfactant concentration with overall surfactant loading for both ionic and nonionic surfactants, contrary to theoretical expectations from mass-action models of aggregation. In the present study, we investigate a simple lattice nonionic surfactant model in implicit solvent, for which highly reproducible simulations are possible in both the canonical (NVT) and grand canonical (μVT) ensembles. We confirm the previously observed decrease of free surfactant concentration at higher overall loadings and propose an algorithm for the precise calculation of the excluded volume and effective concentration of unassociated surfactant molecules in the accessible volume of the solution. We find that the cmc can be obtained by correcting the free surfactant concentration for volume exclusion effects resulting from the presence of micellar aggregates. We also develop an improved method for determination of the cmc based on the maximum in curvature for the osmotic pressure curve determined from μVT simulations. Excellent agreement in cmc and other micellar properties between NVT and μVT simulations of different system sizes is observed. The methodological developments in this work are broadly applicable to simulations of aggregating systems using any type of surfactant model (atomistic/coarse grained) or solvent description (explicit/implicit)

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

Influence of humidity on the characteristics of positive corona discharge in air

Detailed positive corona discharge characteristics, such as the corona onset voltage, pulse amplitude, repetition frequency, average corona current, rise time, and half-wave time, are systematically studied under different air humidity with a single artificial defect electrode. The experimental results indicate that the pulse amplitude decreases with the increase of air humidity; meanwhile, the repetition frequency increases as the air humidity increases. This phenomenon is different from that of negative corona discharge. Therefore, to have an insight into the mechanism of humidity influence on positive corona discharge, a positive corona discharge model based on the continuity equations is utilized. The simulations present a dynamic development of positive corona discharge and, meanwhile, reveal the humidity influence on positive corona discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Polarimeter for the General Fusion SPECTOR machine

A polarimeter has been designed to measure Faraday rotation and help to understand the profile of its safety factor, q, on the recently built SPECTOR magnetized target fusion machine at General Fusion. The polarimeter uses two counter-rotating, circularly polarized, 118.8 μm beams to probe the plasma. Grad-Shafranov simulations have been used to investigate the effect of measurement error and chord geometry.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Efficient gamma-ray generation by ultra-intense laser pulses obliquely incident on a planar plasma layer

We have carried out numerical simulations of oblique incidence of a laser pulse with an intensity of I = 1.33 × 10{sup 23} W cm{sup -2} on a planar plasma layer and found the plasma density and the angle of incidence of p-polarised laser pulses that correspond to the highest gamma-ray generation efficiency and high gamma-ray directivity. The shape of the plasma surface has been determined by simulation and conditions have been considered that lead to an increase in generation efficiency. (extreme laser radiation: physics and fundamental applications)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

The Sejong Open Cluster Survey (SOS). IV. The young open clusters NGC 1624 and NGC 1931

Young open clusters located in the outer Galaxy provide us with an opportunity to study star formation activity in a different environment from the solar neighborhood. We present a UBVI and Hα photometric study of the young open clusters NGC 1624 and NGC 1931 that are situated toward the Galactic anticenter. Various photometric diagrams are used to select the members of the clusters and to determine the fundamental parameters. NGC 1624 and NGC 1931 are, on average, reddened by 〈E(B−V)〉 = 0.92 ± 0.05 and 0.74 ± 0.17 mag, respectively. The properties of the reddening toward NGC 1931 indicate an abnormal reddening law (R{sub V,cl} = 5.2 ± 0.3). Using the zero-age main sequence fitting method we confirm that NGC 1624 is 6.0 ± 0.6 kpc away from the Sun, whereas NGC 1931 is at a distance of 2.3 ± 0.2 kpc. The results from isochrone fitting in the Hertzsprung–Russell diagram indicate the ages of NGC 1624 and NGC 1931 to be less than 4 and 1.5–2.0 Myr, respectively. We derived the initial mass function (IMF) of the clusters. The slope of the IMF (Γ{sub NGC 1624} = −2.0 ± 0.2 and Γ{sub NGC 1931} = −2.0 ± 0.1) appears to be steeper than that of the Salpeter/Kroupa IMF. We discuss the implication of the derived IMF based on simple Monte-Carlo simulations and conclude that the property of star formation in the clusters does not seem to be significantly different from that in the solar neighborhood.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

New signatures of the Milky Way formation in the local halo and inner-halo streamers in the era of Gaia

We explore the vicinity of the Milky Way through the use of spectrophotometric data from the Sloan Digital Sky Survey and high-quality proper motions derived from multi-epoch positions extracted from the Guide Star Catalog II database. In order to identify and characterize streams as relics of the Milky Way formation, we start with classifying, selecting, and studying 2417 subdwarfs with [Fe/H] < −1.5 up to 3 kpc away from the Sun as tracers of the local halo system. Then, through phase-space analysis, we find statistical evidence of five discrete kinematic overdensities among 67 of the fastest-moving stars and compare them to high-resolution N-body simulations of the interaction between a Milky Way–like galaxy and orbiting dwarf galaxies with four representative cases of merging histories. The observed overdensities can be interpreted as fossil substructures consisting of streamers torn from their progenitors; such progenitors appear to be satellites on prograde and retrograde orbits on different inclinations. In particular, of the five detected overdensities, two appear to be associated, yielding 21 additional main-sequence members, with the stream of Helmi et al. that our analysis confirms is on a high-inclination prograde orbit. The three newly identified kinematic groups could be associated with the retrograde streams detected by Dinescu and Kepley et al.; whatever their origin, the progenitor(s) would be on retrograde orbit(s) and inclination(s) within the range 10{sup ∘}÷60{sup ∘}. Finally, we use our simulations to investigate the impact of observational errors and compare the current picture to the promising prospect of highly improved data expected from the Gaia mission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

NON-BAROTROPIC LINEAR ROSSBY WAVE INSTABILITY IN THREE-DIMENSIONAL DISKS

Astrophysical disks with localized radial structure, such as protoplanetary disks containing dead zones or gaps due to disk-planet interaction, may be subject to the non-axisymmetric Rossby wave instability (RWI) that leads to vortex formation. The linear instability has recently been demonstrated in three-dimensional (3D) barotropic disks. It is the purpose of this study to generalize the 3D linear problem to include an energy equation, thereby accounting for baroclinity in three dimensions. Linear stability calculations are presented for radially structured, vertically stratified, geometrically thin disks with non-uniform entropy distribution in both directions. Polytropic equilibria are considered but adiabatic perturbations assumed. The unperturbed disk has a localized radial density bump, making it susceptible to the RWI. The linearized fluid equations are solved numerically as a partial differential equation eigenvalue problem. Emphasis on the ease of method implementation is given. It is found that when the polytropic index is fixed and adiabatic index increased, non-uniform entropy has negligible effect on the RWI growth rate, but pressure and density perturbation magnitudes near a pressure enhancement increase away from the midplane. The associated meridional flow is also qualitatively changed from homentropic calculations. Meridional vortical motion is identified in the nonhomentropic linear solution, as well as in a nonlinear global hydrodynamic simulation of the RWI in an initially isothermal disk evolved adiabatically. Numerical results suggest that buoyancy forces play an important role in the internal flow of Rossby vortices.

79 ASTRONOMY AND ASTROPHYSICS↗