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[ESPResSo] Scenario Form

From: Lorenzo Isella
Subject: [ESPResSo] Scenario Form
Date: Wed, 17 Sep 2008 14:20:34 +0200

Dear Olaf,
Please find attached the scenario form you emailed me some days ago.
On top of that, I would like (if anyone interested) to discuss one
topic which is crucial for me.
In have ran some simulations in which I generate aggregates starting
from spherules (i.e. monomers, the initial particles I place in the
box) using the Langevin thermostat to solve Langevin equations in 3D
for an interacting system.
There is a fundamental problem with this approach: once a monomer is
surrounded by other monomers, it should feel a different noise due to
the screening by its neighbors, but this effect is not accounted for
in Espresso. I refer to the case in which there is no shear, just
Brownian motion.
Nobody knows exactly what it should feel, but it would be (at least
for me) wonderful to have a feature in Espresso that allows me, while
keeping the overall system temperature around T, to have the noise on each
monomer in an aggregate expressed as a function of e.g. the number of
first neighbors of that monomer.
I think this may be doable by modifying the DPD thermostat, but it is
probably beyond my skills (plus I have only a few months left before
looking for the next job).
Please let me know if you find this interesting and you think I may
add it as another scenario.


Attachment: ScenarioTemplate.tex
Description: TeX document

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