[gmx-users] Non-Newtonian polymer flow?

David spoel at xray.bmc.uu.se
Tue Sep 9 07:28:01 CEST 2003

On Tue, 2003-09-09 at 02:25, Aleksandar K. Angelov wrote:
> Hi there,
> My name is Aleksandar and I have a Mechanical Engineering background. Does 
> somebody know if Gromacs MD software could be used for simulation of Non-
> Newtonian polymer flow? I work in the area of injection micromolding and new 
> approach for simulation different from the continuum modeling is necessary.
Fun stuff!

There are three basic problems for your kind of application
- system size
- time scales 
- parameters for your models
The first two can, however, be tackled by using soft, large particles,
maybe like a huge alkane chain.

If you want to model flow through some kind of tunnel you might also
want to model some kind of wall where particles just bounce off
elastically. This can be done analytically (not in gromacs right now) or
you can model the wall as an array of particles.

Furthermore, there are some non-equilibrium features in gromacs like
accelerations on (a subset) of particles, which combined with friction
from the walls will give you the model you want.

> Thank you in advance for your kind cooperation.
> Aleksandar Angelov
Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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