1. 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.
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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
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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.