Requesting Ideas for a Materials Simulation Challenge
- From: "Daniel W. Siderius" <daniel.siderius@xxxxxxxx>
- To: <fluidproperties@xxxxxxxxxxxxx>
- Date: Thu, 12 Dec 2013 16:33:32 -0500
Dear All,
As discussed in a number of venues (including the 2013 NIST Workshop on
Atomistic Simulations for Industrial Needs, the Industrial Fluid
Properties Simulation Challenge (IFPSC) session at the 2013 AIChE Annual
Meeting, and in a number of IFPSC teleconferences), the steering
committee of the IFPSC is leaning toward a "materials" focus for the 9th
IFPSC. This challenge would be run during calendar year 2015 if we can
stay on schedule. The 7th IFPSC Challenge examined gas adsorption in a
zeolite and the upcoming 8th Challenge will examine gas adsorption in an
activated carbon material, so this focus is not far from some of the
recent challenges. (More information about past simulation challenges is
available at http://www.fluidproperties.org) We have been purposely
vague on what we mean by "materials," and the exact set of calculations
is open for discussion. Examples could include phase equilibria,
fluid/substrate interactions, structural properties of relevant
adsorption materials, etc.
A key step toward organizing a materials-focused simulation challenge
for 2015 is to identify a material and set of properties to be simulated
by the entrants and ensure that those properties can be, and will be,
measured by an industrial partner. So, the main point of this email is
to both seed and solicit ideas for a Materials Simulation Challenge to
be run in 2015. Some initial ideas that we have considered for the 9th
Challenge include computation of some mechanical property or properties
of a material, simulation of some property of a polymeric material, or
evaluation of the transferability of a material model by providing a
certain set of properties for a well-characterized material (perhaps a
reference material) and then asking the entrants to compute the same or
another set of properties at different conditions. One class of
materials that has come up repeatedly in our conversations is that of
metal-organic frameworks, a type of porous coordination polymers that
are a topic of great inquiry at present for many applications.
Finally, as scientists and engineers interested in molecular
simulations, can you suggest any topics of interest for a Materials
Simulation Challenge in 2015? If so, are experimental measurements of
the properties and materials of interest feasible and is there an
industrial partner that could provide those measurements? We thank you
for considering this question and providing suggestions that may direct
us toward a topic for the 9th Simulation Challenge.
Please address any ideas for a Materials Simulation Challenge to both
Dan Siderius (daniel.siderius@xxxxxxxx) and Chandler Becker
(chandler.becker@xxxxxxxx).
Best Regards,
Dan Siderius (NIST)
The IFPSC Steering Team
and Chandler Becker (NIST)
--
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Daniel W. Siderius, PhD
Material Measurement Laboratory
National Institute of Standards and Technology
100 Bureau Dr. MS 8320
Gaithersburg, Maryland, USA 20899-8320
email: daniel.siderius@xxxxxxxx
phone: (301)-975-5968
fax: (301)-869-4020
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The vision of the Industrial Fluid Properties Simulation Collective is that a
robust, accurate, and easy-to-use set of modeling tools will be widely
available for the prediction of physical properties of fluids and obtaining
insight into the connections between molecular structure and properties.
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