Subject: Champions of 2nd Industrial Fluid Properties Simulation Challenge

From: Jan K Labanowski <jlabanow-.at.-nd.edu>
Date: Tue, 14 Dec 2004 17:56:50 -0500

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