Champions of 2nd Industrial Fluid Properties Simulation Challenge

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