Announcement of Champions of the 4th Industrial Fluid Properties Simulation Challenge

(photos and additional documents are available on the web
http://fluidproperties.org/4th-challenge-results)

The culmination of the 4th Industrial Fluid Properties Simulation
Challenge occurred at a session on November 8 at the AIChE annual
meeting in Salt Lake City, Utah. Announced in San Francisco in
November of 2006, the IFPSC challenged entrants to calculate a wide
range of thermodynamic and transport properties for new molecular
models of ethylene oxide at 375 K. Five teams accepted the challenge
and were judged based on the comparison of the properties of their new
models to a set of benchmark data. Participants were honored at the
AIChE session with plaques and cash prizes and gave presentations
describing their work.

Receiving the title of champions and an award of $2000 were Bernhard
Eckl, Jadran Vrabec, and Hans Hasse from the University of Stuttgart
who scored 331 out of a possible 350 points. In close competition for
second place were entries by Jake. L. Rafferty, Neeraj Rai, Manish S.
Kelkar, J. Ilja Siepmann, and Edward J. Maginn from the University of
Minnesota and the University of Notre Dame and by XiaoFeng Li, Lifeng
Zhao, Tao Cheng, Lianchi Liu, and Huai Sun of Shanghai Jiao Tong
University. Also entering and performing well were a team featuring
MaryBeth H. Ketko, Jake Rafferty, J. Ilja Siepmann, and Jeffrey J.
Potoff of Wayne State University and the University of Minnesota and a
team comprised of Thomas Müller, Sudip Roy, Wei Zhao, Florian
Müller-Plathe, Astrid Maaß, and Dirk Reith from the Technical
University of Darmstadt (Germany) and the Fraunhofer Institute for
Scientific Computing and Algorithms.

"We were impressed by the quality of the entries and the hard work
that was invested to develop models that perform well for a wide range
of properties," commented Anne Chaka (NIST), one of the challenge
organizers. "The same types of non-bonded interactions that you have
to get right to predict the properties of EO in the gas and liquid
phases are also critical in many other extremely important
applications in a wide range of industries, like pharmaceuticals for
example,...which is why this type of work is so important," she added.
"The international representation, with entries from Europe, Asia, and
the U.S., was quite encouraging...as was the general level of
consistency between the different groups for their predictions for the
round-robin model," commented Jonathan Moore (Dow Chemical), also one
of the challenge organizers.

The primary objective of the challenge was to test the transferability
of methods and force fields to a wide variety of properties for a
given small molecule, EO. Researchers working in an industrial setting
are commonly asked to predict a wide range of physical properties, so
a method that is able to predict a broad range of properties
(especially properties that were not used in the original model
parameterization) may be more valuable in this situation than a method
that may provide more accurate results but only for one property or
property type. A secondary objective was to assess the variability of
property predictions performed by different researchers using the same
force field (a "round-robin" experiment). Entrants were required to
submit property predictions for this common "round-robin" model in
addition to newly-developed models. Ethylene oxide was chosen as the
subject of the challenge for several reasons: 1) it has significant
industrial relevance, 2) it is flammable, reactive, and toxic - so it
is a good candidate for avoiding experimentation via use of modeling,
and 3) it is a small molecule, so it was less
computationally-demanding to calculate its properties compared to
larger molecules. More details about the challenge are available at:
http://fluidproperties.org/challenge/4th/announcement

The cash prizes and plaques were provided to the participants using
financial donations from BP, Dow Chemical, DuPont, Mitsubishi
Chemical, and 3M. Previous As has been the case for each of the
challenges, journal articles describing the 4th challenge and the five
entries will be published in a special issue of Fluid Phase
Equilibria. The simulation challenge is organized on an annual basis
by the Industrial Fluid Properties Simulation Collective (IFPSC,
http://fluidproperties.org). It is expected that they will announce a
5th challenge early in 2008. The simulation challenge is one component
of the IFPSC's strategy to achieve it's vision, namely:

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.

=======================================================================
The vision of the Industrial Fluid Properties Simulation Collective is that 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.

IFPSC webpage: http://www.fluidproperties.org/

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