Friday, November 21, 2008: 10:45 AM-1:15 PM
Room 102-B (Pennsylvania Convention Center) 

10:45 - 11:00
Introduction to the IFPSC
J. Moore

11:00 - 11:20
The Problem and Benchmark Data
J. Olson

11:20 - 11:40
Entry 1
A. Klamt

11:40 - 12:00
Entry 2
R. Elliott

12:00 - 12:20
Entry 3
C.-M. Hsieh and S.-T. Lin

12:20 - 12:40
Entry 4
J. Moore for H. Sun

12:40 - 12:50
Announcement of Champions

12:50 - 01:15
Discussion and Feedback

Prediction of 1-Octanol-Water Partition and Infinite-Dilution Activity Coefficients

Objective:

The objective of this Challenge of the IFPSC is to test the ability of computer modeling (any method) to predict 1-Octanol-Water Partition (ko/w) and Infinite-Dilution Activity Coefficients (gam-inf). Prediction of 1-Octanol-Water Partition Coefficients (which, admittedly, has been widely studied by non-molecular simulation computational methods) is viewed as a stepping stone to a more difficult problem, such as a case where a third component is present at a high enough level to influence the mutual solubilities of the other two.

This is a proposal for the 5th Industrial Fluid Properties Simulation Challenge problem. Please send you feedback and sugestions to ifpsc@fluidproperties.org by February 15, 2008.

Prediction of 1-Octanol-Water Partition and Infinite-Dilution Activity Coefficients

Objective:

The objective of this Challenge of the IFPSC is to test the ability of computer modeling (any method) to predict 1-Octanol-Water Partition (ko/w) and Infinite-Dilution Activity Coefficients (gam-inf).

Background:

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.