147 resultados para Atomistic Simulations


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The impact of a slug of dry sand particles against a metallic sandwich beam or circular sandwich plate is analysed in order to aid the design of sandwich panels for shock mitigation. The sand particles interact via a combined linear-spring-and-dashpot law whereas the face sheets and compressible core of the sandwich beam and plate are treated as rate-sensitive, elastic-plastic solids. The majority of the calculations are performed in two dimensions and entail the transverse impact of end-clamped monolithic and sandwich beams, with plane strain conditions imposed. The sand slug is of rectangular shape and comprises a random loose packing of identical, circular cylindrical particles. These calculations reveal that loading due to the sand is primarily inertial in nature with negligible fluid-structure interaction: the momentum transmitted to the beam is approximately equal to that of the incoming sand slug. For a slug of given incoming momentum, the dynamic deflection of the beam increases with decreasing duration of sand-loading until the impulsive limit is attained. Sandwich beams with thick, strong cores significantly outperform monolithic beams of equal areal mass. This performance enhancement is traced to the "sandwich effect" whereby the sandwich beams have a higher bending strength than that of the monolithic beams. Three-dimensional (3D) calculations are also performed such that the sand slug has the shape of a circular cylindrical column of finite height, and contains spherical sand particles. The 3D slug impacts a circular monolithic plate or sandwich plate and we show that sandwich plates with thick strong cores again outperform monolithic plates of equal areal mass. Finally, we demonstrate that impact by sand particles is equivalent to impact by a crushable foam projectile. The calculations on the equivalent projectile are significantly less intensive computationally, yet give predictions to within 5% of the full discrete particle calculations for the monolithic and sandwich beams and plates. These foam projectile calculations suggest that metallic foam projectiles can be used to simulate the loading by sand particles within a laboratory setting. © 2013 Elsevier Ltd.

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A series of fluid-structure interaction simulations of an aerodynamic tension-cone supersonic decelerator prototype intended for large mass payload deployment in planetary explorations are discussed. The fluid-structure interaction computations combine large deformation analysis of thin shells with large-eddy simulation of compressible turbulent flows using a loosely coupled approach to enable quantification of the dynamics of the vehicle. The simulation results are compared with experiments carried out at the NASA Glenn Research Center. Reasonably good agreement between the simulations and the experiment is observed throughout a deflation cycle. The simulations help to illuminate the details of the dynamic progressive buckling of the tension-cone decelerator that ultimately results in the collapse of the structure as the inflation pressure is decreased. Furthermore, the tension-cone decelerator exhibits a transient oscillatory behavior under impulsive loading that ultimately dies out. The frequency of these oscillations was determined to be related to the acoustic time scale in the compressed subsonic region between the bow shock and the structure. As shown, when the natural frequency of the structure and the frequency of the compressed subsonic region approximately match, the decelerator exhibits relatively large nonaxisymetric oscillations. The observed response appears to be a fluid-structure interaction resonance resulting from an acoustic chamber (pistonlike) mode exciting the structure. Copyright © 2013 by Christopher Porter, R. Mark Rennie, Eric J. Jumper.

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The key atomistic mechanisms of graphene formation on Ni for technologically relevant hydrocarbon exposures below 600 °C are directly revealed via complementary in situ scanning tunneling microscopy and X-ray photoelectron spectroscopy. For clean Ni(111) below 500 °C, two different surface carbide (Ni2C) conversion mechanisms are dominant which both yield epitaxial graphene, whereas above 500 °C, graphene predominantly grows directly on Ni(111) via replacement mechanisms leading to embedded epitaxial and/or rotated graphene domains. Upon cooling, additional carbon structures form exclusively underneath rotated graphene domains. The dominant graphene growth mechanism also critically depends on the near-surface carbon concentration and hence is intimately linked to the full history of the catalyst and all possible sources of contamination. The detailed XPS fingerprinting of these processes allows a direct link to high pressure XPS measurements of a wide range of growth conditions, including polycrystalline Ni catalysts and recipes commonly used in industrial reactors for graphene and carbon nanotube CVD. This enables an unambiguous and consistent interpretation of prior literature and an assessment of how the quality/structure of as-grown carbon nanostructures relates to the growth modes.

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The transition of a separated shear layer over a flat plate, in the presence of periodic wakes and elevated free-stream turbulence (FST), is numerically investigated using Large Eddy Simulation (LES). The upper wall of the test section is inviscid and specifically contoured to impose a streamwise pressure distribution over the flat plate to simulate the suction surface of a low-pressure turbine (LPT) blade. Two different distributions representative of a 'high-lift' and an 'ultra high-lift' turbine blade are examined. Results obtained from the current LES compare favourably with the extensive experimental data previously obtained for these configurations. The LES results are then used to further investigate the flow physics involved in the transition process.In line with experimental experience, the benefit of wakes and FST obtained by suppressing the separation bubble, is more pronounced in 'ultra high-lift' design when compared to the 'high-lift' design. Stronger 'Klebanoff streaks' are formed in the presence of wakes when compared to the streaks due to FST alone. These streaks promoted much early transition. The weak Klebanoff streaks due to FST continued to trigger transition in between the wake passing cycles.The experimental inference regarding the origin of Klebanoff streaks at the leading edge has been confirmed by the current simulations. While the wake convects at local free-stream velocity, its impression in the boundary layer in the form of streaks convects much slowly. The 'part-span' Kelvin-Helmholtz structures, which were observed in the experiments when the wake passes over the separation bubble, are also captured. The non-phase averaged space-time plots manifest that reattachment is a localized process across the span unlike the impression of global reattachment portrayed by phase averaging. © 2013 Elsevier Inc.

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In conventional Finite Element Analysis (FEA) of radial-axial ring rolling (RAR) the motions of all tools are usually defined prior to simulation in the preprocessing step. However, the real process holds up to 8 degrees of freedom (DOF) that are controlled by industrial control systems according to actual sensor values and preselected control strategies. Since the histories of the motions are unknown before the experiment and are dependent on sensor data, the conventional FEA cannot represent the process before experiment. In order to enable the usage of FEA in the process design stage, this approach integrates the industrially applied control algorithms of the real process including all relevant sensors and actuators into the FE model of ring rolling. Additionally, the process design of a novel process 'the axial profiling', in which a profiled roll is used for rolling axially profiled rings, is supported by FEA. Using this approach suitable control strategies can be tested in virtual environment before processing. © 2013 AIP Publishing LLC.

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A new constitutive model called Methane Hydrate Critical State (MHCS) model was conducted to investigate the geomechanical response of the gas-hydrate-bearing sediments at the Nankai Trough during the wellbore construction process. The strength and dilatancy of gas-hydrate-bearing soil would gradually disappear when the bonds are destroyed because of excessively shearing, which are often observed in dense soils and also in bonded soils such as cemented soil and unsaturated soil. In this study, the MHCS model, which presents such softening features, would be incorporated into a staged-finite-element model in ABAQUS, which mainly considered the loading history of soils and the interaction between cement-casing-formation. This model shows the influence of gas-hydrate-bearing soil to the deformation and stability of a wellbore and the surrounding sediments during wellbore construction. At the same time, the conventional Mohr-Coulomb model was used in the model to show the advantages of MHCS model by comparing the results of the two models.

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Surprisingly expensive to compute wall distances are still used in a range of key turbulence and peripheral physics models. Potentially economical, accuracy improving differential equation based distance algorithms are considered. These involve elliptic Poisson and hyperbolic natured Eikonal equation approaches. Numerical issues relating to non-orthogonal curvilinear grid solution of the latter are addressed. Eikonal extension to a Hamilton-Jacobi (HJ) equation is discussed. Use of this extension to improve turbulence model accuracy and, along with the Eikonal, enhance Detached Eddy Simulation (DES) techniques is considered. Application of the distance approaches is studied for various geometries. These include a plane channel flow with a wire at the centre, a wing-flap system, a jet with co-flow and a supersonic double-delta configuration. Although less accurate than the Eikonal, Poisson method based flow solutions are extremely close to those using a search procedure. For a moving grid case the Poisson method is found especially efficient. Results show the Eikonal equation can be solved on highly stretched, non-orthogonal, curvilinear grids. A key accuracy aspect is that metrics must be upwinded in the propagating front direction. The HJ equation is found to have qualitative turbulence model improving properties. © 2003 by P. G. Tucker.

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This article considers constant-pressure autoignition and freely propagating premixed flames of cold methane/air mixtures mixed with equilibrium hot products at high enough dilution levels to burn within the moderate to intense low oxygen dilution (MILD) combustion regime. The analysis is meant to provide further insight on MILD regime boundaries and to identify the effect of hot products speciation. As the mass fraction of hot products in the reactants mixture increases, autoignition occurs earlier. Species profiles show that the products/reactants mixture approximately equilibrates to a new state over a quick transient well before the main autoignition event, but as dilution becomes very high, this equilibration transient becomes more prominent and eventually merges with the primary ignition event. The dilution level at which these two reactive zones merge corresponds well with that marking the transition into the MILD regime, as defined according to conventional criteria. Similarly, premixed flame simulations at high dilutions show evidence of significant reactions involving intermediate species prior to the flame front. Since the premixed flame governing equations system demands that the species and temperature gradients be zero at the "cold" boundary, flame speed cannot be calculated above a certain dilution level. Up to this point, which again agrees reasonably well with the transition into the MILD regime according to convention, the laminar burning velocity was found to increase with hot product dilution while flame thickness remained largely unchanged. Some comments on the MILD combustion regime boundary definition for gas turbine applications are included. Copyright © Taylor & Francis Group, LLC.

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Previous studies have reported that different schemes for coupling Monte Carlo (MC) neutron transport with burnup and thermal hydraulic feedbacks may potentially be numerically unstable. This issue can be resolved by application of implicit methods, such as the stochastic implicit mid-point (SIMP) methods. In order to assure numerical stability, the new methods do require additional computational effort. The instability issue however, is problem-dependent and does not necessarily occur in all cases. Therefore, blind application of the unconditionally stable coupling schemes, and thus incurring extra computational costs, may not always be necessary. In this paper, we attempt to develop an intelligent diagnostic mechanism, which will monitor numerical stability of the calculations and, if necessary, switch from simple and fast coupling scheme to more computationally expensive but unconditionally stable one. To illustrate this diagnostic mechanism, we performed a coupled burnup and TH analysis of a single BWR fuel assembly. The results indicate that the developed algorithm can be easily implemented in any MC based code for monitoring of numerical instabilities. The proposed monitoring method has negligible impact on the calculation time even for realistic 3D multi-region full core calculations. © 2014 Elsevier Ltd. All rights reserved.