Dear all,
first of all hello. I am a novice in ESPResSo. At the moment I am trying
to simulate a simple fluid confined by two plates and exposed to a
constant force. My source code is inspired by “lb_planar.tcl” I found at
espressomd on github. I aimed at simulating a system, consising of two
plates, seperated by a distance of 50 micrometers, and a force acting on
the fluid, so that the maximum velocity corresponds to 0.02 m/s. Thus,
in SI units I have the following parameters:
channel width = 50 micrometers, T =300K, density of fluid = 1000 kg/m^3,
kin. Kin. viscosity = 10^-6 m^2/s, force density = 64000 kg/m^2/s^2.
For the MD units I chose (inspired by the bachelor thesis of Georg Rempfer):
[x] = 1 micrometer, [E] = kbT= 4.21*10^-21J, [t] = 2.96 ns, [m] =
2,99*10^-26 kg (mass of one water molecule).
Using that I get for the parameters in MD-units:
Channel width = 50[x], density = 3.3*10^10 [m]/[x]^3, kin. Viscosity =
2.69*10^-3 [x]^2/[t], force = 15.5 [m]/[x]^2/[t]^2
The expected maximum velocity should be around 5.5*^10-5 [x]/[t], which
corresponds to 0.02 m/s in SI units (T. Krueger et al.,
arXiv:1311.3650v1 <http://arxiv.org/abs/1311.3650v1>, formula 2.6).
Still two questions arise, which I could not answer yet and to which I
did not find any answer neither in the mailing/archive/user’s manual nor
in the tutorials, so probably one of you could help me (the source code
one can find attached):
1) For the lbfluid command I set the frictional parameter to unity. Is
that justified? As far as the user’s manual is concerned, this parameter
couples particles/soft matter to the fluid. But I don’t have any
particles other than water molecules, right? So, honestly I am not sure
what to do with that parameter.
2) In my script, I integrated 1000 times with an integration step of
1000. I get a parabolic velocity profile, so far so good. Anyway, the
maximum velocity is about 4.91*10^-5[x]/[t], corresponding only to 0.018
m/s. The maximum velocity saturated, so longer integration times did not
help.
3) Even though, the velocity profile saturates, it takes pretty long
(time scale of days). The saturation sets in at about 350 times the
“integration 1000” command. This corresponds to a time scale of ms in Si
units. Besides using OpenMpi or the GPU impementation, is there anyway
to speeden up the simulation? For example by adjusting the parameter tau
in the lbfluid command?
Thanks in advance for your help and I am looking forward to hearing from
you.
Best Regards
Markus Wink