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A robust, accurate, and easy-to-use set of modeling tools will be widely available for the prediction of physical properties of fluids and obtaining insight into the connections between molecular structure and properties. As a part of this tool set, molecular simulation will become a breakthrough technology that is widely accepted in the chemical industry and applied in conjunction with other predictive methods to meet the industry's evolving fluid property data needs. Through an international collaboration (IFPSC) between industry, academia, and national labs (coordinated by the National Institute of Standards and Technology), we will develop Standard Reference Simulations, validation of methods, quantification of uncertainty, force field and simulation databases, communication standards between computer programs, and recommendations regarding the use of other predictive methods, thus enabling users to select the appropriate tools to achieve results with requisite accuracy and insight.
Submitted by site admin on Wed, 2007-01-24 09:23.
Please note that there are some typos in the paper by Wielopolski and Smith describing the "round-robin" model used as part of the 4th simulation challenge. On page 471, the oxygen charge should be -0.3216. On page 472, the Lennard-Jones size paramter σ(O-O) is incorrectly labeled as a mixed interaction σ(O-C). It is actually the oxygen size parameter. Submitted by site admin on Tue, 2006-12-19 05:05.
Introduction and BackgroundResearchers working in an industrial setting are commonly asked to predict a wide range of physical properties. A method that is able to predict a broad range of properties (especially properties that were not used in the original model parameterization) may be more valuable in this situation than a method that may provide more accurate results but only for one property or property type. The primary objective of the Fourth Industrial Fluid Properties Simulation Challenge is to test the transferability of methods and force fields to a wide variety of properties for a given small molecule. There will be two categories of competition: 1) "molecular simulation" methods and 2) "other methods." A champion will be announced for each of the two categories. Submitted by site admin on Mon, 2006-12-18 15:10.
The results of the 3rd Industrial Fluid Properties Simulation Challenge were announced on November 17, 2006, at the AIChE Annual Meeting in San Francisco, CA. Competition was held for two aspects of transferability: transferability between different state conditions and transferability between different molecular structures. State Conditions TransferabilityFor the "State Conditions Transferability" problem, nine groups from government and academic laboratories around the world had attempted to predict bubble pressures for mixtures of 1,1,1,2,3,3,3-heptafluoropropane (HFC-227ea refrigerant) and ethanol at 343 K. They had been provided with data for the system at 283K. Extrapolation from an experimentally known state condition to an unknown can be very difficult. A few methods for this kind of problem have been developed for pure component properties, but most industrial systems are mixtures. Standard models in process engineering typically do not perform well for this task. |