[discuss ifpsc] 5th Challenge Ideas (UNCLASSIFIED)
- From: "Brennan, John (Civ, ARL/WMRD)" <JBrennan@xxxxxxxxxxxx>
- To: <discuss-ifpsc@xxxxxxxxxxxxx>
- Date: Fri, 14 Sep 2007 10:08:11 -0400
Classification: UNCLASSIFIED
Caveats: NONE
Hey All
Thought I throw some more ideas out there for the 5th Challenge.
(1) predict melting temperature
Martin S. suggested this and certainly this is a critical property for the
DoD community. Brute force approaches are as simple as standard molecular
dynamics. Other more accurate methods would require ~1.5 months of coding
for a clever grad student. Both the Maginn and dePablo groups are active
method developers in this area. This Challenge would test both the model
and the method used, which may not be good though.
(2) problem exclusively for mesoscale and/or coarse-grain simulation
Mesoscale and coarse-grained simulations are becoming more active areas of
research so you might gain interest from this community. Possible
properties would be the viscosity or density of a high molecular weight
polymer, so that a mesoscale or highly coarse-grain approach would be
required (and not a molecular scale approach). Mesoscale codes such as
dissipative particle dynamics can be downloaded from the Frenkel and Smit
text or easily coded from an existing molecular dynamics code.
(3) problem for the biological community
In the biological community most folks use standard codes but are required
to make decisions about choice of forcefield and level of coarse-graining.
Again possibilities properties might be density or viscosity.
Not sure how other non-simulation approaches would be applicable to these
Challenges, perhaps Idea (2) would be a fit.
Just some thoughts.
John
------------------------------------------
John K. Brennan
Weapons and Materials Research Directorate
U.S. Army Research Laboratory
Aberdeen Proving Ground, MD 21005
phone: 410.306.0678 fax: 410.306.1909
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Classification: UNCLASSIFIED
Caveats: NONE
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