Macromolecules Database Creation for Polymer
Properties
Roselyne
1,3
Tchoua ,
Mladen
2
Rasic ,
Kyle
3
Chard ,
Jian
2
Qin ,
Debra
4,
Audus
Juan de
2
Pablo ,
Ian
1,3
Foster
{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.
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.
Sub-5 nm Domains in Ordered
Poly(cyclohexylethylene)-block-poly(methyl methacrylate) Block Polymers
for Lithography [2]
A variety of computational tools to facilitate
sophisticated materials design, including but
not limited to:
Input Parameters
Flory-Huggins Phase Diagram
Voorn-Overbeek Phase Diagram
Lattice Cluster Theory Phase Diagram
RPA Structure Factor
Simplified SAFT EoS
Critical Point calculation
____________________________________________________________________________________________________________
Flory-Huggins Parameters
Lattice Cluster Theory Parameters
RPA Structure Factor Parameters
Equations
Equations
Output
_____________________________________________________________________________________________________________
Paper Metadata
Figures
Tables
Generate TemperatureDependent Phase Diagram
Query the Database
for χ Data and
system parameters…
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.