[discuss ifpsc] Re: discuss IFPSC

Phil,

Thanks for the suggestions!  If you look at the vision statement at
http://fluidproperties.org, you'll see that it has a much more inclusive
tone than the more concise summary that you found in the email footer.
The vision statement reads:

===Begin vision statement
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. As a part of this tool set, molecular simulation will become
a breakthrough technology that is widely accepted in the chemical
industry and applied in conjunction with other predictive methods to
meet the industry's evolving fluid property data needs. Through an
international collaboration (IFPSC) between industry, academia, and
national labs (coordinated by the National Institute of Standards and
Technology), we will develop Standard Reference Simulations, validation
of methods, quantification of uncertainty, force field and simulation
databases, communication standards between computer programs, and
recommendations regarding the use of other predictive methods, thus
enabling users to select the appropriate tools to achieve results with
requisite accuracy and insight. 
===End vision statement

We've talked about the issue of inclusivity/exclusivity on several
occasions, and I think the steering team unanimously shares your view
that the IFPSC effort should be inclusive of whatever sorts of methods
are useful for predicting fluid properties.  On the other hand, we have
had (for example, in some of the challenge problems) and will likely
continue to have a certain special emphasis on molecular simulation at
some level.  In my experience/opinion, molecular simulation (especially
atomistic) is far behind computational quantum chemistry in terms of
practical use within the chemical industry (industrial users).  With its
use for catalyst/reaction engineering applications and for fluid
properties as part of the COSMO-RS approach, computational quantum
chemistry seems to have been adopted for routine and practical use in
the chemical industry to an extent that is well beyond the adoption
level for molecular simulation (which you wouldn't expect based on how
popular molecular simulation is in academia).  It would be interesting
to discuss to what extent this view is true and what the reasons behind
it might be.  Regardless, I think it is not unreasonable for us to
target special emphasis on molecular simulation with our limited
resources and attention in hopes of helping it achieve its potential for
practical use.  For a little more (dated) background, interested readers
might consult this passage from the old fluidproperties web site:
http://fluidproperties.org/faq/faq.htm#1

Anyway, I've made your suggested change to the email footer.

Jonathan

____________________________
Jonathan Moore, Ph.D.
Research and Engineering Sciences - New Products
Core R&D
The Dow Chemical Company
1702 Building, Office 300E
Midland, MI 48674  USA
Phone:  (989) 636-9765 
Fax: (989) 636-4019
E Mail: jmoore2@xxxxxxx

-----Original Message-----
From: discuss-ifpsc-bounce@xxxxxxxxxxxxx
[mailto:discuss-ifpsc-bounce@xxxxxxxxxxxxx] On Behalf Of Phillip R
Westmoreland
Sent: Sunday, November 04, 2007 1:01 PM
To: discuss-ifpsc@xxxxxxxxxxxxx
Subject: [discuss ifpsc] Re: discuss IFPSC

In the general statement:

  "The Industrial Fluid Properties Simulation Collective is an
international collaboration between industry, academia, and national
labs aimed facilitating and promoting the use of molecular simulation
methods for the prediction of fluid properties."

we sell the field short by expressing a restriction to "molecular
simulation methods".  True, parsing the words "molecular simulation"
includes any kind of simulation, yet conventionally, methods and results
based on computational quantum chemistry are not part of the field of
"Molecular Simulation".  Even within the conventional definition,
quantum chemistry is increasingly used to develop and improve
forcefields.

I would prefer that the statement of purpose explicitly widens the
purview to "the use of molecular modeling and simulation methods for the
prediction of fluid properties."

Even better, I'd prefer that we modefied the name to the more accurate
"Industrial Fluid Properties Prediction Collective" because, as the
statement of purpose emphasizes, prediction is our goal...Phil

-- 
Prof. Phillip R. Westmoreland
Dept of Chemical Engineering, Univ of Massachusetts Amherst
157A Goessmann; 686 N Pleasant; Amherst MA 01003-9303
413-545-1750 (Sect'y at -2507), eFAX 775-254-2509
http://www.ecs.umass.edu/che/faculty/westmoreland.html

[July 06-June 08:
Program Director for Combustion, Fire, and Plasma Systems
National Science Foundation
4201 Wilson Blvd, Arlington VA 22230
703-292-8695; FAX 703-292-9054 ]

========================================================

The Industrial Fluid Properties Simulation Collective is an
international collaboration between industry, academia, and national
labs aimed facilitating and promoting the use of molecular simulation
methods for the prediction of fluid properties.

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========================================================

The Industrial Fluid Properties Simulation Collective is an international 
collaboration between industry, academia, and national labs aimed facilitating 
and promoting the use of molecular modeling and simulation methods for the 
prediction of fluid properties.

discuss-ifpsc@xxxxxxxxxxxxx is an email list for discussing issues related to 
the Industrial Fluid Properties Simulation Collective...fluidproperties.org

If you are not subscribed, you can do so by sending email to  
discuss-ifpsc-request@xxxxxxxxxxxxx with 'subscribe' in the Subject field

You can unsubscribe by sending email to discuss-ifpsc-request@xxxxxxxxxxxxx 
with 'unsubscribe' in the Subject.

These and other types of changes (switch to digest mode, get RSS feed, etc.) 
can also be made here:
http://www.freelists.org/list/discuss-ifpsc

Online, searchable archives of this list are available at 
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