A Suite of Hybrid Simulation Schemes for Nano-to-Micrometer Scale Processes at Solid-Fluid Interfaces(The 50th Anniversary of the Alder Transition -Recent Progress on Computational Statistical Physics-)

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Computer simulation of a variety of solid-fluid interfaces in nano-to-micrometer scales has attracted much attention in recent years. We have been developing the hybrid simulation schemes to apply them to the interfaces at realistic settings without losing physical accuracies, by concurrently coupling the electronic density-functional theory (DFT), the molecular dynamics (MD), the recursive coarse-grained particle (RCGP) method, and the lattice Boltzmann equation (LBE) method. In the hybrid DFT-MD simulation scheme, multiple DFT regions each of which is composed of a relatively small number of atoms are embedded in a system of classical MD atoms. For robust coupling of the DFT and MD regions with reasonable mechanical accuracies the buffered-cluster method is adopted, which requires no link-atoms and is applicable to a wide range of materials and settings. The sizes and number of the DFT regions change adaptively to trace the chemical reactions during the simulation run. The hybrid DFT-MD simulation scheme is successfully applied to various interesting processes including the atomic-scale friction between nano-scale objects. Useful MD simulation requires realistic, dynamic boundary conditions to the atoms. We develop the RCGP method to coarse-grain the atomic system in the solid phase, in which each particle represents a group of the atoms and the inter-particle interaction is constructed by renormalizing the inter-atomic interaction in a recursive manner under the assumption of the local statistical equilibrium. The RCGP method has attractive features such as its natural incorporation of the atomic phonons in the thermal equilibrium and its potential suitableness to connection to the atomistic system. In the hybrid RCGP-MD simulation scheme, the overall shape of the total system calculated with the RCGP method gives the dynamics boundary conditions to the MD regions. A nano-thrusting simulation of a structured Al system that demonstrates reasonable coupling of the RCGP and MD regions is presented. A hybrid RCGP-LBE simulation scheme has been developed to study interaction between the fluid motion and the elastic body in realistic settings. The dynamics of the fluid is simulated by the LBE with the dynamic boundary conditions relating to the moving solid body. The solid body is coarse-grained with the RCGP method. A hybrid RCGP-LBE simulation of a deformable nano-rod in the Poiseuille flow is performed to confirm the fluid-solid coupling scheme.
理論物理学刊行会の論文
2009-04-24

A Suite of Hybrid Simulation Schemes for Nano-to-Micrometer Scale Processes at Solid-Fluid Interfaces(The 50th Anniversary of the Alder Transition -Recent Progress on Computational Statistical Physics-)

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