Re: [ESPResSo] Shear Flow without NEMD

[harmanda]

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.

Best,
Vagelis

Quoting Burkhard Duenweg <address@hidden>:

> Hello,
>
> 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.
>
> Regards
> Burkhard.
>
> --
> /------------------------------------------------------------------\
> | 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                                                          |
> \------------------------------------------------------------------/
>
> _______________________________________________
> ESPResSo mailing list
> address@hidden
> https://fias.uni-frankfurt.de/mailman/listinfo/espresso



----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.