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

Mannodi-Kanakkithodi, Arun; Chandrasekaran, Anand; Kim, Chiho; Huan, Tran Doan; Pilania, Ghanshyam; Botu, Venkatesh; Ramprasad, Rampi

doi:10.1016/j.mattod.2017.11.021

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

Journal Article · Tue Dec 19 00:00:00 EST 2017 · Materials Today

DOI:https://doi.org/10.1016/j.mattod.2017.11.021· OSTI ID:1415426

Mannodi-Kanakkithodi, Arun ^[1]; Chandrasekaran, Anand ^[2]; Kim, Chiho ^[2]; Huan, Tran Doan ^[2];

^[3];

^[4]; Ramprasad, Rampi ^[2]

Univ. of Connecticut, Storrs, CT (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
Univ. of Connecticut, Storrs, CT (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany)
Corning Research & Development Corp., Corning, NY (United States)

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. By scoping the polymer genome, we present an essential roadmap for the design of polymer dielectrics, and provide future perspectives and directions for expansions to other polymer subclasses and properties.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: Universities/Institutions; USDOE; US Department of the Navy, Office of Naval Research (ONR); Alexander von Humboldt Foundation

Grant/Contract Number:: AC52-06NA25396; AC02-06CH11357

OSTI ID:: 1415426

Alternate ID(s):: OSTI ID: 1542587

Report Number(s):: LA-UR-17-29595; TRN: US1800819

Journal Information:: Materials Today, Vol. 21, Issue 7; ISSN 1369-7021

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 111 works

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