Application of a force field algorithm for creating strongly correlated multiscale sphere packings

T Zauner, JOURNAL OF COMPUTATIONAL PHYSICS, 313, 662-673 (2016).

DOI: 10.1016/

This work presents a protocol driven force field algorithm, used to create multiscale correlated dense sphere packings. It was developed as part of a tool chain for the reconstruction of realistic multiscale porous rock samples. It overcomes limitations of Monte-Carlo or deposition based approaches, that are quite common in this field and were used previously. The new algorithm can create large, low porosity sphere packings with radius distributions covering two decades. Highly correlated structures that model pore clogging and sedimentation can be generated. To achieve this, an adequate force field and proper termination strategies are necessary. By changing the algorithm parameters in a controlled way during the simulation, a complex protocol driven process can be established. The implementation of the algorithm targets large parallel computer platforms to perform simulations with more than 10 million spheres. This article includes an application of the algorithm used to generate a highly polydisperse sphere packing with roughly 10(6) spheres and radii from 1 to 100 mu m. The continuum description of this packing is discretized at resolutions from 0.25 to 1 mu m and investigated using geometric and statistical characterizations and results from Lattice-Boltzmann flow simulations. These resolution dependent results affirm that reliable, predictive calculations for multiscale porous microstructures depend on the availability of large realistic continuum models. To obtain such models the algorithm presented herein can be used as a starting point. (C) 2016 Elsevier Inc. All rights reserved.

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