Steen Christensen, PhD student from the Center CAPEC at the Department of Chemical Engineering (KT) at DTU, has won "The Third Industrial Fluid Properties Simulation Challenge" in the category 'State Conditions Transferability'.
The victory was announced on November 17.th at the AIChE Annual Meeting at Hilton in San Francisco. Steen Christensen’s winning entry was co-authored by the following researchers: G.H. Peters and F.Y. Hansen (both Department of Chemistry, DTU); J.P. O'Connell (University of Virginia, USA) and Jens Abildskov (CAPEC, Department of Chemical Engineering, DTU - Ph.d. supervisor of Steen Christensen).
The IFPSC was initiated by the 2001 Workshop on Predicting the Thermophysical Properties of Fluids by Molecular Simulation. This workshop initiated a programmatic effort directed at stimulating further research on development and validation of force fields and methods for molecular simulation - well aligned with the recommendations set forth in the Technology Vision 2020 exercise and the subsequent Technology Roadmap for Computational Chemistry.
The IFPSC (http://fluidproperties.org) is now a biennial program for driving improvements in the practice of molecular simulation, formalizing methods for the evaluation and validation of simulation results with experimental data, and ensuring relevance of simulation activities to industrial requirements. It 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), The Dow Chemical Company, BP Amoco Chemical Company, NIST, Case Scientific, Mitsubishi Chemical Corporation, 3M Company, and DuPont.
The Challenge: Predicting properties for state points that are inaccessible to experiment
The 'State Conditions Transferability' challenge tests the ability of computer modeling (any method) to predict the change in bubble point pressure of a binary mixture when temperature is changed. The ability to predict properties for state points that are challenging, inaccessible to experiment, difficult to predict with existing engineering methods or simply missing is often used as a justification for development of computer modeling. The purpose of the challenge is to test/promote/validate this capability.
Thermodynamic properties, phase equilibria, and solution chemistries are the underlying physical and chemical phenomena of industrial chemical processes. Rigorous modeling of such phenomena establishes a sound and scientific foundation for simulation of chemical processes and subsequent process development, optimization and control. There are three main aspects of applied thermodynamics and phase equilibria of interest:
1. How to obtain data experimentally?
2. How to predict data from properties of pure components or pairs of components?
3. How to correlate limited data so they can be interpolated or extrapolated or combined into a representation of multicomponent behavior?
The 1st and 2nd IFPSC contests tested aspect 2 with varying results. For example, one task was to predict pure component vapor pressures. Another was to predict vapor-liquid equilibria of binary mixtures at varying conditions. The (3rd) IFPSC contest of 2006, won by Steen Christensen, focused on parts of aspect 3.