Numerical simulation and investigation of micro-flows with immersed nano-structures based on the Dissipative Particle Dynamics method

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We propose to investigate liquid micro-channel flows with immersed nano-wires by numerical simulation. The corresponding flow regime is difficult to simulate with existing computational methods. With Molecular Dynamics (MD) one can efficiently compute nowadays upto about 100 000 liquid particles, which corresponds to a computational volume of a cube with a side-wall length of 10 nm. Continuum models of a fluid, however, cannot take effects on the microscopic scale into account. For the proposed project a method is required which is able to describe simultaneously micro- and macroscopic effects in a fluid. The Dissipative Particle Dynamics (DPD) approach models micro-scale phenomena by coarsegraining, resulting in a mesoscale description. It is several orders of magnitude more efficient than MD. Unlike the continuum model, however, it also allows to model complex fluid behavior directly. This is the prerequisite for an efficient application to micro- and nanoscale flows. Main topics of the proposed project are: a) development and implementation of a DPD method to study micro- and nanoscale flows; b) investigation of physical properties and behavior of liquid flow in micro-channels with immersed nano-wires; c) performance analysis and parallelization of the algorithm. As a result of the project a computational tool will be available which can be applied more generally to complex micro-flows with immersed nanoscale structures.