49 resultados para DFT calculations


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Discrete particle simulations of column of an aggregate of identical particles impacting a rigid, fixed target and a rigid, movable target are presented with the aim to understand the interaction of an aggregate of particles upon a structure. In most cases the column of particles is constrained against lateral expansion. The pressure exerted by the particles upon the fixed target (and the momentum transferred) is independent of the co-efficient of restitution and friction co-efficient between the particles but are strongly dependent upon the relative density of the particles in the column. There is a mild dependence on the contact stiffness between the particles which controls the elastic deformation of the densified aggregate of particles. In contrast, the momentum transfer to a movable target is strongly sensitive to the mass ratio of column to target. The impact event can be viewed as an inelastic collision between the sand column and the target with an effective co-efficient of restitution between 0 and 0.35 depending upon the relative density of the column. We present a foam analogy where impact of the aggregate of particles can be modelled by the impact of an equivalent foam projectile. The calculations on the equivalent projectile are significantly less intensive computationally and yet give predictions to within 5% of the full discrete particle calculations. They also suggest that "model" materials can be used to simulate the loading by an aggregate of particles within a laboratory setting. © 2012 Elsevier Ltd. All rights reserved.

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Theoretical and experimental AC loss data on a superconducting pancake coil wound using second generation (2 G) conductors are presented. An anisotropic critical state model is used to calculate critical current and the AC losses of a superconducting pancake coil. In the coil there are two regions, the critical state region and the subcritical region. The model assumes that in the subcritical region the flux lines are parallel to the tape wide face. AC losses of the superconducting pancake coil are calculated using this model. Both calorimetric and electrical techniques were used to measure AC losses in the coil. The calorimetric method is based on measuring the boil-off rate of liquid nitrogen. The electric method used a compensation circuit to eliminate the inductive component to measure the loss voltage of the coil. The experimental results are consistent with the theoretical calculations thus validating the anisotropic critical state model for loss estimations in the superconducting pancake coil. © 2011 American Institute of Physics.

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Monte Carlo burnup codes use various schemes to solve the coupled criticality and burnup equations. Previous studies have shown that the simplest methods, such as the beginning-of-step and middle-of-step constant flux approximations, are numerically unstable in fuel cycle calculations of critical reactors. Here we show that even the predictor-corrector methods that are implemented in established Monte Carlo burnup codes can be numerically unstable in cycle calculations of large systems. © 2013 Elsevier Ltd. All rights reserved.

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The double-heterogeneity characterising pebble-bed high temperature reactors (HTRs) makes Monte Carlo based calculation tools the most suitable for detailed core analyses. These codes can be successfully used to predict the isotopic evolution during irradiation of the fuel of this kind of cores. At the moment, there are many computational systems based on MCNP that are available for performing depletion calculation. All these systems use MCNP to supply problem dependent fluxes and/or microscopic cross sections to the depletion module. This latter then calculates the isotopic evolution of the fuel resolving Bateman's equations. In this paper, a comparative analysis of three different MCNP-based depletion codes is performed: Montburns2.0, MCNPX2.6.0 and BGCore. Monteburns code can be considered as the reference code for HTR calculations, since it has been already verified during HTR-N and HTR-N1 EU project. All calculations have been performed on a reference model representing an infinite lattice of thorium-plutonium fuelled pebbles. The evolution of k-inf as a function of burnup has been compared, as well as the inventory of the important actinides. The k-inf comparison among the codes shows a good agreement during the entire burnup history with the maximum difference lower than 1%. The actinide inventory prediction agrees well. However significant discrepancy in Am and Cm concentrations calculated by MCNPX as compared to those of Monteburns and BGCore has been observed. This is mainly due to different Am-241 (n,γ) branching ratio utilized by the codes. The important advantage of BGCore is its significantly lower execution time required to perform considered depletion calculations. While providing reasonably accurate results BGCore runs depletion problem about two times faster than Monteburns and two to five times faster than MCNPX. © 2009 Elsevier B.V. All rights reserved.

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Coupled Monte Carlo depletion systems provide a versatile and an accurate tool for analyzing advanced thermal and fast reactor designs for a variety of fuel compositions and geometries. The main drawback of Monte Carlo-based systems is a long calculation time imposing significant restrictions on the complexity and amount of design-oriented calculations. This paper presents an alternative approach to interfacing the Monte Carlo and depletion modules aimed at addressing this problem. The main idea is to calculate the one-group cross sections for all relevant isotopes required by the depletion module in a separate module external to Monte Carlo calculations. Thus, the Monte Carlo module will produce the criticality and neutron spectrum only, without tallying of the individual isotope reaction rates. The onegroup cross section for all isotopes will be generated in a separate module by collapsing a universal multigroup (MG) cross-section library using the Monte Carlo calculated flux. Here, the term "universal" means that a single MG cross-section set will be applicable for all reactor systems and is independent of reactor characteristics such as a neutron spectrum; fuel composition; and fuel cell, assembly, and core geometries. This approach was originally proposed by Haeck et al. and implemented in the ALEPH code. Implementation of the proposed approach to Monte Carlo burnup interfacing was carried out through the BGCORE system. One-group cross sections generated by the BGCORE system were compared with those tallied directly by the MCNP code. Analysis of this comparison was carried out and led to the conclusion that in order to achieve the accuracy required for a reliable core and fuel cycle analysis, accounting for the background cross section (σ0) in the unresolved resonance energy region is essential. An extension of the one-group cross-section generation model was implemented and tested by tabulating and interpolating by a simplified σ0 model. A significant improvement of the one-group cross-section accuracy was demonstrated.

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Existing Monte Carlo burnup codes use various schemes to solve the coupled criticality and burnup equations. Previous studies have shown that the coupling schemes of the existing Monte Carlo burnup codes can be numerically unstable. Here we develop the Stochastic Implicit Euler method - a stable and efficient new coupling scheme. The implicit solution is obtained by the stochastic approximation at each time step. Our test calculations demonstrate that the Stochastic Implicit Euler method can provide an accurate solution to problems where the methods in the existing Monte Carlo burnup codes fail. © 2013 Elsevier Ltd. All rights reserved.