Digital predictions of complex cylinder packed columns

A digital computational approach has been developed to simulate realistic structures of packed beds. The underlying principle of the method is digitisation of the particles and packing space, enabling the generation of realistic structures. Previous publications [Caulkin, R., Fairweather, M., Jia, X., Gopinathan, N., & Williams, R.A. (2006). An investigation of packed columns using a digital packing algorithm. Computers & Chemical Engineering, 30, 1178–1188; Caulkin, R., Ahmad, A., Fairweather, M., Jia, X., & Williams, R. A. (2007). An investigation of sphere packed shell-side columns using a digital packing algorithm. Computers & Chemical Engineering, 31, 1715–1724] have demonstrated the ability of the code in predicting the packing of spheres. For cylindrical particles, however, the original, random walk-based code proved less effective at predicting bed structure. In response to this, the algorithm has been modified to make use of collisions to guide particle movement in a way which does not sacrifice the advantage of simulation speed. Results of both the original and modified code are presented, with bulk and local voidage values compared with data derived by experimental methods. The results demonstrate that collisions and their impact on packing structure cannot be disregarded if realistic packing structures are to be obtained

Combined 3D thinning and greedy algorithm to approximate realistic particles with corrected mechanical properties

The shape of irregular particles has significant influence on micro- and macro-scopic behavior of granular systems. This paper presents a combined 3D thinning and greedy set-covering algorithm to approximate realistic particles with a clump of overlapping spheres for discrete element method (DEM) simulations. First, the particle medial surface (or surface skeleton), from which all candidate (maximal inscribed) spheres can be generated, is computed by the topological 3D thinning. Then, the clump generation procedure is converted into a greedy set-covering (SCP) problem. To correct the mass distribution due to highly overlapped spheres inside the clump, linear programming (LP) is used to adjust the density of each component sphere, such that the aggregate properties mass, center of mass and inertia tensor are identical or close enough to the prototypical particle. In order to find the optimal approximation accuracy (volume coverage: ratio of clump's volume to the original particle's volume), particle flow of 3 different shapes in a rotating drum are conducted. It was observed that the dynamic angle of repose starts to converge for all particle shapes at 85% volume coverage (spheres per clump < 30), which implies the possible optimal resolution to capture the mechanical behavior of the system.Comment: 34 pages, 13 figure

A flexible architecture for modeling and simulation of diffusional association

Up to now, it is not possible to obtain analytical solutions for complex molecular association processes (e.g. Molecule recognition in Signaling or catalysis). Instead Brownian Dynamics (BD) simulations are commonly used to estimate the rate of diffusional association, e.g. to be later used in mesoscopic simulations. Meanwhile a portfolio of diffusional association (DA) methods have been developed that exploit BD. However, DA methods do not clearly distinguish between modeling, simulation, and experiment settings. This hampers to classify and compare the existing methods with respect to, for instance model assumptions, simulation approximations or specific optimization strategies for steering the computation of trajectories. To address this deficiency we propose FADA (Flexible Architecture for Diffusional Association) - an architecture that allows the flexible definition of the experiment comprising a formal description of the model in SpacePi, different simulators, as well as validation and analysis methods. Based on the NAM (Northrup-Allison-McCammon) method, which forms the basis of many existing DA methods, we illustrate the structure and functioning of FADA. A discussion of future validation experiments illuminates how the FADA can be exploited in order to estimate reaction rates and how validation techniques may be applied to validate additional features of the model

Is there a hidden hole in Type Ia supernova remnants?

In this paper we report on the bulk features of the hole carved by the companion star in the material ejected during a Type Ia supernova explosion. In particular we are interested in the long term evolution of the hole as well as in its fingerprint in the geometry of the supernova remnant after several centuries of evolution, which is a hot topic in current Type Iasupernovae studies. We use an axisymmetric smoothed particle hydrodynamics code to characterize the geometric properties of the supernova remnant resulting from the interaction of this ejected material with the ambient medium. Our aim is to use supernova remnant observations to constrain the single degenerate scenario for Type Ia supernova progenitors. Our simulations show that the hole will remain open during centuries, although its partial or total closure at later times due to hydrodynamic instabilities is not excluded. Close to the edge of the hole, the Rayleigh-Taylor instability grows faster, leading to plumes that approach the edge of the forward shock. We also discuss other geometrical properties of the simulations, like the evolution of the contact discontinuity.Comment: 48 pages, 17 figures; Accepted for publication in Ap

An adaptive hierarchical domain decomposition method for parallel contact dynamics simulations of granular materials

A fully parallel version of the contact dynamics (CD) method is presented in this paper. For large enough systems, 100% efficiency has been demonstrated for up to 256 processors using a hierarchical domain decomposition with dynamic load balancing. The iterative scheme to calculate the contact forces is left domain-wise sequential, with data exchange after each iteration step, which ensures its stability. The number of additional iterations required for convergence by the partially parallel updates at the domain boundaries becomes negligible with increasing number of particles, which allows for an effective parallelization. Compared to the sequential implementation, we found no influence of the parallelization on simulation results.Comment: 19 pages, 15 figures, published in Journal of Computational Physics (2011

Pion production from a critical QCD phase

A theoretical scheme which relates multiparticle states generated in ultrarelativistic nuclear collisions to a QCD phase transition is considered in the framework of the universality class provided by the 3-D Ising model. Two different evolution scenarios for the QGP system are examined. The statistical mechanics of the critical state is accounted for in terms of (critical) cluster formation consistent with suitably cast effective action functionals, one for each considered type of expansion. Fractal properties associated with these clusters, characterizing the density fluctuations near the QCD critical point, are determined. Monte-Carlo simulations are employed to generate events, pertaining to the total system, which correspond to signals associated with unconventional sources of pion production