Abstract Submitted to the NANOTUBE-99 Workshop:

The investigation of material properties of nanotubes in experiments is very difficult. Here, computer simulations are an important tool to gain further insight. To obtain realistic results we use the bond-order potential due to Brenner. This potential describes the bonding structure (the forming/breaking of bonds) and other properties of graphite and hydrocarbons quite well. Based on this potential, we implemented a parallel algorithm for nanotube simulation. It uses the well known linked cell technique for short range pair potentials. However, due to the sophisticated structure of Brenner's many-body potential, a special implementation is necessary to gain an O(N) complexity of the overall computation. In our numerical experiments we considered the reactive collision of C60 fullerenes with benzyne and, moreover, the bending and stretching of single and multi-wall carbon nanotubes with nearly 100 million atoms. To our knowledge, this is the largest nanotube simulation up to now. The parallel algorithm shows linear speed up and exhibits a very good scaling behavior up to 512 proc. on a CRAY T3E. A further problem in this context arises in the case of electrostatic interactions. Here we present a parallel multipole-type method based on hash-storage techniques. The parallelization is done by space-filling Hilbert-curves. We present results of several numerical experiments conducted on a Cray T3E.

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