Industrial Fluid Properties

IFPSC

Simulation Collective

 

 

State Conditions Transferability

Introduction

The objective of this section of the IFPSC is to test the ability of computer modeling (any method) to predict the change in specified properties when pressure or temperature are changed.

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

VLE and infinite dilution activity coefficients are industrially-relevant properties that need to be predicted/measured at different state points.

The team decided to specify a binary mixture because:

1. Most industrial systems are mixtures.

2. Mixtures of relatively complicated molecules often confound current "group contribution based" methods - there is a real need for prediction methods in this area (and although it has been suggested that forcefield-based approaches may provide the answer this has not been adequately demonstrated)

The VLE prediction challenge

We will provide VLE data (total pressure and liquid compositions) for 13 different mixture compositions for a mixture of two small-molecule fluids at one temperature. The IFPSC entrants will be challenged to predict results for 7 mixture compositions of the same two materials at a higher temperature.

Our literature search revealed no VLE data in the open literature for this particular binary mixture. Dupont will provide the experimental data that will be provided to entrants at the start of the contest and also the data that will be used to judge their entries.

Team members have found that VLE data for these types of material are not well predicted using current approaches (such as those based on group-contributions) and are actively seeking improved methods.

The infinite dilution activity coefficient challenge

We will provide data for the mixture two organic materials at one temperature. The IFPSC entrants will be challenged to predict the behavior of this mixture at two different (higher) temperatures.

Our literature search revealed no VLE data or infinite dilution activity coefficient data for this binary. Experimental data for this section of the contest would be provided by The Dow Chemical Company. Again, this system is representative of a group of industrially relevant materials for which team members are actively seeking improved property prediction capabilities.

Rules:

Any theory/modeling/simulation method may be used as long it complies with the rules and restrictions specified for the challenge problem.  For example, non-force-field-based methods must comply with the spirit of the restrictions placed on force fields.  This compliance will be evaluated by the judges on a case-by-case basis.

There is no limitation on the experimental data for the individual components that can be used to parameterize a model. No mixture data for the specified systems can be used other than the data provided as part of the problem description.

Entries will be judged on the agreement between predicted and experimental data, taking account of experimental error (predicted values that fall within the experimental uncertainty will given a perfect score).

Back to the main proposal page