SC²S Colloquium - September 20, 2012

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Date: September 20, 2012
Room: 02.07.023
Time: 2 pm, s.t.

Tijana Kovacevic: Aspects in hybrid molecular-continuum simulations using Mardyn

To capture flow physics at the nanoscale, one requires molecular dynamics simulations. These computationally very intensive simulations can be used to study flows in nano- to micrometer-sized domains. For bigger domains, even massively parallel systems may not be sufficient any more. This problem can be resolved through coupling the molecular dynamics with continuum simulations such as Lattice Boltzmann methods. This thesis explores two major aspects that are common in existing hybrid schemes. The generalized Usher algorithm that takes into account both rotational and translational degrees of freedom of molecules was implemented and used to insert new particles into the computational domain. Besides, this work discusses various approaches to apply radial-distribution-function-based boundary forces to model open boundaries in the molecular system.