Subject: Industrial Fluid Properties Simulation Challenge

From: [email-masked]
Date: Sun, 26 Jan 2003 17:06:41 -0500

In June 2001 a workshop was held at NIST on the use 
of "Simulation Methods to Predict the Thermophysical 
Properties of Fluids". The participants (chosen to represent 
industry, academia and government labs) concluded that a 
major limitation to the practical application of simulation 
methods was a lack of validation and comparison studies on 
industrially relevant properties and materials. This 
limitation was also recognized in a detailed study of the 
future of the U.S. chemical industry: “Technology Vision 
2020”, and in the “Technology Roadmap for Computational 
Chemistry”. To address this problem the Industrial Fluid 
Properties Simulation Challenge was established.  In the 
first Challenge the modeling community was asked to predict 
densities, viscosity and VLE for a specified set of 
materials.  Predictions were compared with accurate 
experimental data (obtained specifically for this contest at 
NIST and the Dow Chemical Company). The results, and 
publications by most of the entrants describing the methods 
they used, will be published in an upcoming edition of Fluid 
Phase Equilibria.  

We are now planning a second Challenge. We are seeking input 
(brainstorming) on the types of physical properties we should 
include.  If you are an industrial modeler or work with 
industry, please send us your suggestions. We will be 
selecting the physical properties to be included in the next 
Challenge based on three criteria:  

1) Industrial relevance 
2) Possibility of prediction using a simulation approach 
3) The degree of challenge in experimental evaluation (if the 
property is harder to measure, simulation is more likely to 
be used)  

Any comments about the desired (industrially useful) accuracy 
for a prediction would also be helpful (+/- 0.1%, 1%, 10%?)

We will post a summary of suggestions received by the 14th 
February, and later we will post a full description of the 
problem sets and details on how you can participate in this 
contest.  

Thank you  

The Industrial Fluids Properties Simulation Challenge 
Committee:  

Chair: Raymond Mountain - NIST  
Anne Chaka  - NIST 
Daniel Friend - NIST 
Russell Johnson - NIST 
Dave Frurip - Dow Chemical Company 
Jonathan Moore - Dow Chemical Company 
James Olson - Dow Chemical Company 
Fiona Case - Colgate Palmolive 
Joseph Golab - BP 
Petr Kolar - Mitsubishi 
Martin Schiller - E.I. du Pont de Nemours and Company  

Email: [email-masked] 

Simulation Challenge website: 
http://www.cstl.nist.gov/FluidSimulationChallenge/

Reports of the 2001 NIST workshop: 
http://www.ctcms.nist.gov/~fstarr/ptpfms/home.html

Chemical Industry Vision 2020 Technology Partnership, 
sponsored by AIChE, ACS, and CCR, 
http://www.chemicalvision2020.org/

"Chemical Industry of the Future, Technology Roadmap for 
Computational Chemistry", 1999, 
http://www.ccrhq.org/vision/index/roadmaps/complete.html