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This content will become publicly available on December 19, 2018

Title: Scoping the polymer genome: A roadmap for rational polymer dielectrics design and beyond

The Materials Genome Initiative (MGI) has heralded a sea change in the philosophy of materials design. In an increasing number of applications, the successful deployment of novel materials has benefited from the use of computational methodologies, data descriptors, and machine learning. Polymers have long suffered from a lack of data on electronic, mechanical, and dielectric properties across large chemical spaces, causing a stagnation in the set of suitable candidates for various applications. Extensive efforts over the last few years have seen the fruitful application of MGI principles toward the accelerated discovery of attractive polymer dielectrics for capacitive energy storage. Here, we review these efforts, highlighting the importance of computational data generation and screening, targeted synthesis and characterization, polymer fingerprinting and machine-learning prediction models, and the creation of an online knowledgebase to guide ongoing and future polymer discovery and design. We lay special emphasis on the fingerprinting of polymers in terms of their genome or constituent atomic and molecular fragments, an idea that pays homage to the pioneers of the human genome project who identified the basic building blocks of the human DNA. As a result, by scoping the polymer genome, we present an essential roadmap for the design of polymermore » dielectrics, and provide future perspectives and directions for expansions to other polymer subclasses and properties.« less
Authors:
 [1] ;  [2] ;  [2] ;  [2] ; ORCiD logo [3] ; ORCiD logo [4] ;  [2]
  1. Univ. of Connecticut, Storrs, CT (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
  2. Univ. of Connecticut, Storrs, CT (United States)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany)
  4. Corning Research & Development Corp., Corning, NY (United States)
Publication Date:
Report Number(s):
LA-UR-17-29595
Journal ID: ISSN 1369-7021
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Materials Today
Additional Journal Information:
Journal Name: Materials Today; Journal ID: ISSN 1369-7021
Publisher:
Elsevier
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
Universities/Institutions; USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1415426