Macromolecules Database Creation for Polymer Properties Roselyne Tchoua1,3, Mladen Rasic2, Kyle Chard3, Jian Qin2, Debra Audus4, Juan de Pablo2, Ian Foster1,3 {1Department of Computer Science, 2The Institute for Molecular Engineering, 3The Computation Institute, University of Chicago and Argonne National Laboratory}, 4The National Institute of Standards and Technology DESIGN GOALS Create a database of Flory-Huggins (χ) values extracted from thousands of publications available in peer-reviewed journals. Provide online access to miscibility information of polymers: χ values, relevant tables, figures and equation from publications. Combine literature mining results with modeling capabilities to facilitate the materials design process for molecular engineers. Create an environment of sophisticated predictive models for materials design. Database Creation Predictive Modeling PROBLEM There is a wealth of important materials properties locked within scientific publications. This information is unstructured and not machine accessible. One example is the Flory-Huggins interaction parameter χ which gives a measure of the interaction of polymer chains with solvent molecules and polymer-polymer interactions. This parameter is used by molecular engineers during their material design process. A variety of computational tools to facilitate sophisticated materials design, including but not limited to: Flory-Huggins Phase Diagram Voorn-Overbeek Phase Diagram Lattice Cluster Theory Phase Diagram RPA Structure Factor Simplified SAFT EoS Critical Point calculation Input Parameters METHOD: Crawl journals and classify those that contain Flory-Huggins and other related keywords: χ , ODT, miscibility, scattering function, etc. Automate knowledge extraction from text, equations, tables and figures. Leverage knowledge from crowdsourced experts to aid classification and knowledge extraction. Create a curated database for a range of polymer properties. ____________________________________________________________________________________________________________ Flory-Huggins Parameters Lattice Cluster Theory Parameters Tables Paper Metadata Sub-5 nm Domains in Ordered Poly(cyclohexylethylene)-block-poly(methyl methacrylate) Block Polymers for Lithography [2] Figures Equations RPA Structure Factor Parameters Equations Output _____________________________________________________________________________________________________________ Query the Database for χ Data and system parameters… Generate Temperature-Dependent Phase Diagram RESEARCH PLANS for 2015 Explore input from reviewers in order to automate extraction of χ-relevant text, tables, equations and figures. Integrate the extraction of chi parameter data into phase diagram software Implement additional tools to further characterize material systems. Explore the generalization of this system to more journals and more parameters Optimize software for faster and more robust numerical calculations. CHiMad is supported by U.S. Department of Commerce, National Institute of Standards and Technology under financial assistance award number 70NANB14H012.