Subject: RE: 2nd Industrial Fluids Properties Simulation Challenge

From: "Mathias, Paul" <Paul.Mathias_at_aspentech.com>
Date: Wed, 15 Oct 2003 07:43:49 -0400

I second Andreas's opinion.

The write-up for the 2nd Industrial Fluids Properties Simulation Challenge
points out the importance of predicting fluid properties.  I completely
agree with that!  But the sponsors of the contest are also limiting the
methods to solve the problem.  That's contrary to the way good technology is
developed, which often is the benefit of favorable unintended consequences.
The contest should be one of market pull.  Define the problem, widely
advertise the problem, but don't limit the solution approach.  Perhaps a
good creative scientist in a different field will propose an entirely new
method.

As Andreas writes, COSMO-RS makes different approximations than the MD/MC
force-field methods where the approximation is in the intermolecular forces,
the need for multi-body corrections, etc. etc.  COSMO-RS calculations are
much faster than the MD/MC force-field methods, and this is critically
important to industrial applications.  Which one is better?  I don't know
yet.  Neither does anyone else.  Why limit the development of either method?

The real issue is that we need an open mind and more creative solutions to
the problem.  The contest sponsors are suppressing creativity by limiting
the solution approach.

Why not create a perturbative method from the vast existing database?  The
weather folks don't predict tomorrow's weather in Boston by calculations
alone.  We need quality of results, not some narrowly defined, subjective
purity of approach.

As one who makes his living from simulating real plants and processes, I
know the value of good data and the need for better data and predictive
methods.  The currently defined contest does not encourage new creative
predictive solutions.

Paul Mathias
Aspen Technology

-----Original Message-----
From: Andreas Klamt [mailto:klamt_at_cosmologic.de]
Sent: Wednesday, October 15, 2003 1:51 AM
To: chemistry_at_ccl.net
Subject: CCL:2nd Industrial Fluids Properties Simulation Challenge

Dear Colleagues,

I just like to point out a small drawback of the 2nd challenge: For what 
reason ever the organization committee decided to exclude all methods 
> from the competition  (or at least from the candidates to be winners) 
which do not obey their definition of molecular simulation given on 
their web page. This definition is constructed exactly in a way, that it 
excludes my COSMO-RS method, which happened to be winner of the VLE part 
of the first competition. Since all 3 problem sets given this time are 
VLE problems, there would have been a good chance for us to do a good 
job this time again. It would take us about a day to solve the given 
problems with our COSMO-RS method. But we do not want to participate as 
second class contributors. Therefore we will publish our results for the 
problem sets exactly on the day of the submission deadline on our 
homepage. So everybody who is interested to see our performance for the 
contest will be able to see them and compare them with the final 
submissions.

If the goal of the contest really would be to "to obtain an in-depth and 
objective assessment of our current abilities and inabilities in the 
prediction of physical properties for industrially challenging fluids", 
then I do not see a good reason to exclude one proven powerful approach 
> from the contest. COSMO-RS is a combination of good quality quantum 
chemistry with good quality statistical thermodynamics, and we are just 
making our approximations at different points than the MD/MC force field 
methods.

Regards

Andreas

Dr. Jan K Labanowski wrote:

>---------- Forwarded message ----------
>Date: Wed, 24 Sep 2003 15:07:08 -0500
>From: rbross_at_mmm.com
>To: jkl_at_ccl.net
>
>Topic: 2nd Industrial Fluids Properties Simulation Challenge
>
>It is with great pleasure we announce the Second Industrial Fluid
>Properties Simulation Challenge.   The second challenge follows the
>successful conclusion of the first challenge which led to significant
>assessment and advancements of simulation methodology via the application
>to research challenge problems for prediction of vapor-liquid equilibria,
>density, and viscosity.  The Second Simulation Challenge will focus on
>prediction of vapor pressures and heats of vaporization, gas solubility,
>and enthalpies of mixing for materials. For details on Second Simulation
>Challenge as well as on the results of the first competition and could you
>please see the attached announcement and/or
>http://www.cstl.nist.gov/FluidSimulationChallenge.
>
>The goal of the Industrial Fluid Properties Simulation Challenge (IFPSC)
>is to obtain an in-depth and objective assessment of our current abilities
>and inabilities in the prediction of physical properties for industrially
>challenging fluids.
>
>The accuracy of property prediction is based on the choice of forcefield
>and modeling technique. As a result, it is anticipated that the awardees
>of each problem in this competition will develop or apply an accurate and
>general forcefield that can model a range of different chemistries and
>develop or apply a modeling technique that can handle materials in
different
>states (liquid/vapor), is precise and accurate, and computationally swift.
>
>Industrial and NIST Organizing Committee
>
>
>
>
>
>
>
>
>
>
>  
>

-- 
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Dr. Andreas Klamt
COSMOlogic GmbH&CoKG
Burscheider Str. 515
51381 Leverkusen, Germany

Tel.: +49-2171-73168-1  
Fax:  +49-2171-73168-9
e-mail: klamt_at_cosmologic.de
web:    www.cosmologic.de
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        Computational Chemistry and Fluid Thermodynamics
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