I was wondering if it is possible to modify the interaction between a defined constraint (e.j a rectangular pore) and particles.
If I understood well, the current particle-constraint interaction, is a purely repulsive Lennard-Jones potential (WCA) which mimics the hard core interaction.
I would like to use a generalized Lennard-Jones potential with a set of parameters that leads to a shorter interaction than WCA.
If it is possible to modify such interaction, could you point me out to the relevant files that should be modified?
Besides, with the current version of ESPResSo do you think it is possible to perform a mesoscopic simulation of a cyclone separator? Cyclonic separation is a method of removing particulates from an air, gas or liquid stream, without the use of filters, through vortex separation.
I have been thinking that I could simulate explicitly the solvent/gas, or using Lattice Boltzmann, and the cyclone can be created using different constraints available in ESPResSo. However, I am no sure how to handle the stationary conditions and without periodic boundary conditions.
Any help will be greatly appreciated.