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.

1. Why is the Challenge focused on molecular simulation?

2a. Regarding problem 2: The normal boiling point (NBP) of ethanol is 351 K. Thus, it’s somewhat strange to ask for a solubility in LIQUID ethanol at a temperature of 373 K…?

2b. At what pressure should the Henry’s Law Constants (HLC) be reported for Problem 2?

3. Who can enter?

4. Can I use force field parameters that have not yet been published?

Problem 1: Vapor Pressure and Heat of Vaporization of Liquids

Part 1-1 Definition:

Determine the value (and uncertainty) of the vapor pressure and heat of vaporization of acetone [CAS # 67-64-1] at these temperatures:
330, 375, 425, and 460 K

Conditions:

Liquid and Gaseous acetone at temperatures of 330, 375, 425, and 460K

Part 1-2 Definition:

Determine the value (and uncertainty) of the vapor pressure and heat of vaporization of butyramide [CAS # 541-35-5] at these temperatures:
415, 455, 490, and 520 K

This document contains the following:

1. Objective of the Challenge
2. Definition of Molecular Simulations
3. Comparison with Other State-of-the-Art Methods
4. Objectives for Problem Selection and Evaluation
5. Requirements for Entry Submission
6. How to Submit Entries
7. References

1. Objective of the Challenge

A commonly held future vision of molecular simulation is that it becomes a so-called "breakthrough" technology [1]. By this we mean a technology that takes us significantly beyond the current methods to new levels of efficiency, accuracy, and applicable regimes of molecular types and state conditions. As an outgrowth of the Workshop on Predicting the Thermophysical Properties of Fluids by Molecular Simulation held at NIST in 2001, an objective of this simulation challenge is to encourage the development of scientifically-based potentials for use in molecular simulations. This has been recognized as a barrier to wide acceptance and implementation of molecular simulation in industry [1].

Objective

Test the transferability of a force field between similar molecules for a given property.

Challenge

For the following molecules:

(i)   1,4-butanediol
(ii)  1,3-butanediol
(iii) 1,2-butanediol
(iv) 2-methyl-1,3-propanediol
(v)  1,2,4-butanetriol

Compute the low-strain rate limit (Newtonian) viscosity at the following state points:

(a) T = 373K, P=0.1MPa
(b) T = 373K, P=250MPa



Rules of the game

Objective:

The objective of this section of the IFPSC is to test the ability of computer modeling (any method) to predict the change in bubble point pressure of a binary mixture when temperature is changed.

Background:

The ability of computer modeling to predict properties for state points that are challenging, inaccessible to experiment, or simply missing is often used as a justification for its development. We want to test/promote/validate this capability.

The problems in this, the 3rd Industrial Fluid Properties Simulation Challenge (IFPSC) are focused on transferability. We challenge those that create and develop methods for property prediction in industry, academia, and the government laboratories to demonstrate the capabilities for their methods to predict properties for materials, properties, and state points that differ from those used in the original parameterization or "learning set" of their models.

NOTE: At the November 2006 AIChE annual meeting, in addition to announcing the champions for the 2006 challenge, we plan to announce to the next challenge problem based on the property transferability problem proposal.  The property transferability challenge will conclude at the November 2007 AIChE annual meeting.

Introduction and Goals:

The Industrial Fluid Properties Simulation Challenge is an open competition organized by the Computational Molecular Science and Engineering Forum (CoMSEF) of the American Institute of Chemical Engineers (AIChE), the American Chemical Society (ACS), Army Research Lab, Case Scientific, National Institute of Standards and Technology, DuPont, ExxonMobil, The Dow Chemical Company, 3M, and the Ohio Supercomputer Center. The goals of the competition are to drive improvements in the practice of molecular modeling, formalize methods for the evaluation and validation of simulation results with experimental data, and ensure relevance of simulation activities to industrial requirements.  The Simulation Challenge was initiated by the workshop on "Predicting the Thermophysical Properties of Fluids by Molecular Simulation" (link) and is part of the overall vision of the Industrial Fluid Properties Simulation Collective (link).

The results of the Fifth Industrial Fluid Properties Simulation Challenge were announced at a special session at the AIChE Annual Meeting in Philadelphia in November.  This time entrants were challenged to predict octanol-water partition coefficients and infinite-dilution activity coefficients for 1-ethylpropylamine and 3-methyl-1-pentanol.  Four entries were received, two using "COSMO"-based methods and two employing molecular dynamics simulations.

Chieh-Ming Hsieh and Shiang-Tai Lin from National Taiwan University were named Champions.

Andreas Klamt, Frank Eckert, and Michael Diedenhofen from COSMOlogic were named Runners-Up.

Yang Liu, Xiaofeng Li, Ling Wang, Huai Sun from Shanghai Jiao Tong University and J. Richard Elliott from the University of Akron were honored for their participation.

The team from Shanghai Jiao Tong University receive a special honorable mention for performing best among the molecular simulation results.

Thanks to all who participated in planning and judging the challenge and to the entrants!  It is anticipated that a 6th challenge will be planned for 2009.