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[ESPResSo-users] Setting up Lattice Boltzmann

From: Vincent Ustach
Subject: [ESPResSo-users] Setting up Lattice Boltzmann
Date: Sun, 5 May 2013 18:12:58 -0700

Hello everyone,

I have a working script of spheres diffusing from a source to a sink through a pore with pore walls simulated by particles that are fixed in space. The box size is (30*sigma)^3. Rather than partial periodic conditions (x and y periodic, z not periodic), the system has another wall of fixed particles at z = 29*sigma so there is no diffusion from source to sink except through the pore. The thermostat and solvent are simulated through dissipative particle dynamics. I would like to add the Lattice Boltzmann system to the simulation to model the hydrodynamic interactions and I have a few questions.

1) Are there reasonable parameters to use as a starting point for lbfluid? The fluid should be quiescent water with no external force. The wall particle size is (2.55*sigma) and the diffusing sphere size is (0.1*sigma) as dictated by the LJ interaction parameters which might influence the choice for the agrid parameter. The time step for MD is 0.001. I am confused by the term "LB units" in the user guide which is why I don't know where to start.

2) Will the walls (fixed particles) serve as hydrodynamic boundaries for the fluid or do I need to add the LB boundaries as dictated by the pore dimensions?

Any advice you can give is greatly appreciated!


--Vincent Ustach

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