IFPSC vision statement 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. How well does the simulation challenge support this vision?

What we’re thinking… Continue annual challenge and report results at the AIChE meeting Continued focus on properties important to industry Succinct problems that illustrate a practical problem but require less overall effort (time) for entrants to compete Results published in papers in special journal issue Probably less emphasis on financial awards

Ideas for the next challenge… infinite-dilution activity coefficients melting temperatures interfacial and/or surface tensions thermodynamic properties for aqueous solutions of substances such as: - –Gibbs energies of solution-- enthalpies of solution –heat capacities of solution -- entropies of solution –partial molar volumes -- partial molar compressibilities VLE diagrams for asymmetric systems thermal diffusion gradients A biological simulation problem A mesoscale and/or coarse-grain simulation problem A hardware performance comparison problem

We’ve come a long way… In terms of the logistics of running the challenge from the 1 st to the 4 th Improvements for next time: –Be sure to make the finalized scoring spreadsheet available 1 month before the due date –Have a two week period after the due date for public discussion about the benchmark data to resolve any concerns –Have each entrant submit the completed scoring spreadsheet for her entry

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