Subject: Re: CCL:Champions of 2nd Industrial Fluid Properties Simulation Challenge

From: Andreas Klamt <klamt[at]cosmologic.de>
Date: Wed, 15 Dec 2004 09:13:33 +0100

Dear Colleagues,

my congratulations to the winners of the 2IFPSC.

Just for completion: The press release does not mention the
Comparison with Other State-of-the-Art Methods 
which was part of the announcement (see http://www.fluidproperties.org ) 
of the contest. Being winners of the Vapor-Liquid-Equilibria part of 
the  first IFPSC with my COSMO-RS method, we had to contribute as "Other 
State-of-the-Art Method" this time, because "interatomic forces" were 
required for "Molecular Simulations" this time, while we only deal with 
interaction energies based on quantum chemical calculations.

Since the problem sets given this time were routine applications for our 
COSMOtherm program, we contributed in all 3 problem sets. At least in 
one of the parts we performed much better than the teams using 
force-field based molecular simulations. For the other parts we are 
lacking a systematic comparison, but we achieved reasonable agreement 
with the experimental data there as well.

It would be nice to know whether there were additional "Other 
State-of-the-Art Methods" and how they performed.

Regards

Andreas Klamt

Jan K Labanowski wrote:

>Dear Colleagues,
>
>      The  2nd Industrial Fluid Properties Simulation Challenge has now
>been completed and the champions have been determined.   Awards were
>presented in a special session at the Fall National AIChE meeting in Austin
>in November.   Could you please find all the details in the attached Press
>Release.   In behalf of the NIST and Industrial organizing committee, I
>would like to thank all who participated in this effort to further the
>development of simulation methods to predict industrially relevant
>properties.
>
>With kindest regards,
>Rick Ross
>3M Company
>rbross[at]mmm.com
>=====================================================
>CHAMPIONS ANNOUNCED IN THE SECOND INDUSTRIAL FLUID PROPERTIES
>SIMULATION CHALLENGE
>
>
>FOR IMMEDIATE RELEASE
>Contact: Fiona Case
>Phone:  (802) 879-3684
>Email: Fiona[at]casescientific.com
>
> Scientists and engineers from 3M, BP, Dow Chemical, DuPont,
>ExxonMobil, Mitsubishi Chemical, and NIST challenged the molecular
>modeling community to predict physical properties of industrially
>relevant fluid systems. Contest entrants presented their work, the
>champions were announced, and prizes awarded, during a special
>session at the AIChE Annual Meeting in Austin, TX. November 7, 2004
>
>Academic groups, research laboratories, and scientific software
>companies from around the world were given just over a year to
>develop methods for predicting vapor pressures and heats of
>vaporization, gas solubility, and enthalpies of mixing for materials
>specified by the contest committee. Working in secret, scientists at
>NIST and Dow Chemical obtained accurate experimental measurements of
>these properties, which were used to judge the predictions made by
>the contest entrants.
>
>"The organizing committee managed to raise interest from around the
>globe," commented Philippe Ungerer, Institut Frangais du Pitrole
>(IFP), France, whose team won the overall "best in show" prize.
>"There were entries from almost every continent, including China,
>Japan, and from three countries in Europe," he observed.
>
>This second Industrial Fluid Properties Simulation Challenge, which
>was organized in conjunction with both the American Institute of
>Chemical Engineers (AIChE) Computational Molecular Science and
>Engineering Forum, and the Theoretical Subdivision of the American
>Chemical Society (ACS) Physical Chemistry Division, was held to
>obtain an in-depth and objective assessment of current capabilities
>for the prediction of fluid properties, and to promote the use of
>molecular modeling in this area. Molecular simulation has been
>identified as a promising technology for predicting materials
>properties in the Vision 2020 Roadmap for the Chemical Industry.
>
>The problems were closely focused on properties that are
>industrially relevant. There were three sections. The first section
>challenged entrants to predict vapor pressures and heats of
>vaporization for two different materials.  "The heat of vaporization
>is an important property in the design of heat exchangers and other
>chemical process units," says Jim Olson of Dow Chemical, Midland,
>MI, USA "There are a growing number of chemicals whose vapor
>pressures and heats of vaporization need to be determined outside
>the range of ordinary apparatus. Molecular simulation could offer an
>attractive alternative to these difficult laboratory measurements."
>
>The second section challenged molecular modelers to predict the
>solubility of gases in liquids - dissolved gases are a key component
>of many industrial chemical processes. The last section involves the
>prediction of heats of mixing for an amine in both hydrocarbon oil,
>and in water, over a range of concentrations at different
>temperatures. "One of the premier challenges for modeling thermal
>separation processes (e.g. absorption, distillation, extraction) is
>the ability to describe activity coefficients over the whole
>concentration and temperature range with sufficient accuracy" says
>Martin Schiller of DuPont, Germany.
>
>"We were pleased with the level of entries this year," says Raymond
>Mountain, NIST, chairman of the organizing committee. "The contest
>provides a useful comparison between a number of different molecular
>modeling approaches, and some were clearly more successful than
>others," he noted.
>
>In the first two problem sets (the prediction of vapor pressures and
>heats of vaporization and the prediction of the solubility of gases
>in liquids) the various atomistic simulation methods did a fairly
>good job, and the best of the predictions were in reasonable
>agreement with the experimental data. The first problem set was won
>by Professor Richard Elliott and his students from the Department of
>Chemical Engineering at the University of Akron. The second problem
>set was won by Professor Jeffrey Errington and his students from the
>Department of Chemical and Biological Engineering, University of Buffalo, NY.
>
>The last section (prediction of enthalpies of mixing) was won by
>Professor Huai Sun and his students from the School of Chemistry and
>Chemical Technology at Shanghai Jiao Tong University, Shanghai,
>China. "This was certainly the most challenging of the problems, and
>we particularly appreciated the two groups that were brave enough to
>enter their results," commented Fiona Case, Case Scientific, a
>member of the IFPSC organizing committee. "The results showed that
>we have some way to go before atomistic simulation methods can be
>routinely used for predictions of miscibility, particularly for
>aqueous solutions." Sun's group was one of two who entered all three
>sections of the contest, using the same method and forcefields to
>predict all the different materials properties. "This is important,
>since it reflects the way that modeling methods are actually used in
>industry," commented Case. "These two groups really entered into the
>spirit of the contest, and it was encouraging to see them obtain
>reasonably good results across the different materials properties."
>
>The other group which entered all three sections was a European
>collaboration involving researchers from Institut Frangais du
>Pitrole (IFP), France; Universiti Paris-Sud, France; Universitat
>Rovira i Virgili, Tarragona, Spain; and the Commissariat a l'Energie
>Atomique in France. This group, headed by Philippe Ungerer, obtained
>the best overall score and was awarded the "best in show."
>
> "Normally you wouldn't see several different groups trying to
>predict the same physical properties," commented Anne Chaka, NIST.
>"But, this is important if we are to obtain an accurate assessment
>of the current capabilities of atomistic scale simulation."
>
>
>"One of the great things about this contest," commented Joe Golab,
>BP Chemicals "is that people were showing results that weren't
>particularly good. We wouldn't usually see those results, but it is
>important for industry to know what works and what doesn't."
>
>Further information:
>The entries will be published in a special edition of the journal
>Fluid Phase Equilibria, along with details of the evaluation of the
>"recommended values" for each materials property in the contest.
>The IFPSC web site: http://www.fluidproperties.org
>
>
>
>
>
>
>
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-- 
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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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