Multiscale Simulation of Atomic-Scale Friction using Computation Grid

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In the present project, we have developed concurrent, hybrid simulation code for the atomic-scale friction, i.e., solid-fluid interfacial phenomena, and have optimized the code for concurrent usage of the world-wide supercomputers with the grid computation technologies. The hybrid simulation code will be applied directly to various important phenomena in materials such as the MEMS, the fuel cell, and the catalytic gas-converter.The hybrid simulation code that we have constructed is composed of the quantum density-functional theory (DFT) and the classical molecular dynamics (MD) using the buffered-cluster method proposed by us in the present project. The boundary condition for the MD region is given dynamically by the coarse-grained particles method that we have improved in the present project. In the hybrid simulation code, an algorithm for adaptive, dynamic selection of the quantum region has been implemented, whose performance has been investigated and improved through simulation runs about the atomic-scale friction of Si-based meso-scale components in MEMS.Our hybrid DFT-MD simulation code has been tested on a large-scale, long-time simulation on the world-wide computation grid. The hybrid DFT-MD simulation run using several supercomputers in both Japan and USA has been demonstrated successfully.