Nano Science and Technology Institute
Nanotech 2007 Vol. 1
Nanotech 2007 Vol. 1
Technical Proceedings of the 2007 NSTI Nanotechnology Conference and Trade Show, Volume 1
Chapter 6: Nanoscale Modeling

New Pair Force Evaluation Method for Parallel Molecular Dynamics in Arbitrary Geometries

Authors:G.B. Macpherson and J.M. Reese
Affilation:University of Strathclyde, UK
Pages:462 - 465
Keywords:nanofluidics, molecular dynamics, hybrid simulation, pair force evaluation, parallel computing
Abstract:We develop a new molecular dynamics algorithm for pair force evaluation of molecules occupying arbitrary polyhedral, unstructured mesh geometries. This is designed for hybrid MD/continuum simulation of nanofluidic systems. We show that the conventional MD pair force evaluation method of neighbour lists cannot be used in parallel computation simulations of complex geometries. Our new algorithm is shown to be of comparable speed to neighbour lists. This algorithm is implemented in parallel to create an MD code built into the open source CFD software OpenFOAM. This allows easy hybridisation and tight integration with an existing, well developed and widely used continuum solver. We show computational performance characteristics for the new algorithm and initial simulation results in a complex geometry.
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