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Re: [ESPResSo-users] Interaction of particles with constraints

From: Florian Weik
Subject: Re: [ESPResSo-users] Interaction of particles with constraints
Date: Fri, 03 Mar 2017 16:22:38 +0000

with regard to the constraints: Constraints can interact with any short-range potential with the particles. When you set up the constraint you have to pick a potential. So this can be done out of the box. For details please have a look at the documentation.


On Thu, Mar 2, 2017, 7:11 PM Salvador H-V <address@hidden> wrote:
Hi Guys,

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.

Best regards,
Salvador h-v

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