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Re: [ESPResSo] Shear Flow without NEMD

From: harmanda
Subject: Re: [ESPResSo] Shear Flow without NEMD
Date: Mon, 02 Mar 2009 14:53:44 +0100
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Hi all,

just a small comment. As Burkhard said there are two ways to generate shear flow. The first is the standard NEMD algorithm (i.e. modification of the equations of motion) and the second a "wall-induced" shear flow. The former method is perfect for bulk systems. But whenever you have molecules near surfaces or confined systems then there is not a clean way to apply it. For such systems the only way to create shear flow is by "moving the walls" and transfer momentum to the molecules through the atom/surface interaction. Therefore I think it will be very nice to have both options in ESPResSo. Since there is already the "wall" option it should not be something difficult.


Quoting Burkhard Duenweg <address@hidden>:


I did not follow your discussion in detail,
but just as a comment:

You can generate a "wall-induced" shear flow
even in a system with periodic boundary
conditions. See, e.g.

T. Soddemann, B. Duenweg, and K. Kremer,
Physical Review E 68, 046702 (2003)

or PhD thesis of Thomas Soddemann, should
be on our web pages.


| Burkhard Duenweg             e-mail: address@hidden   |
| Max-Planck-Institut          Phone:      +49-6131-379-198        |
|   fuer Polymerforschung      Fax:        +49-6131-379-340        |
| Ackermannweg 10              Home Phone: +49-6721-186221         |
| D-55128 Mainz                                                    |
| Germany                                                          |

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