Scoping the polymer genome: A roadmap for rational polymer dielectrics design and beyond
Abstract
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 providemore »
- Authors:
-
[3];
[4];
- 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)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- Universities/Institutions; USDOE; US Department of the Navy, Office of Naval Research (ONR); Alexander von Humboldt Foundation
- OSTI Identifier:
- 1415426
- Alternate Identifier(s):
- OSTI ID: 1542587
- Report Number(s):
- LA-UR-17-29595
Journal ID: ISSN 1369-7021; TRN: US1800819
- Grant/Contract Number:
- AC52-06NA25396; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Materials Today
- Additional Journal Information:
- Journal Volume: 21; Journal Issue: 7; Journal ID: ISSN 1369-7021
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Materials informatics; density functional theory; machine learning; materials database
Citation Formats
Mannodi-Kanakkithodi, Arun, Chandrasekaran, Anand, Kim, Chiho, Huan, Tran Doan, Pilania, Ghanshyam, Botu, Venkatesh, and Ramprasad, Rampi. Scoping the polymer genome: A roadmap for rational polymer dielectrics design and beyond. United States: N. p., 2017.
Web. doi:10.1016/j.mattod.2017.11.021.
Mannodi-Kanakkithodi, Arun, Chandrasekaran, Anand, Kim, Chiho, Huan, Tran Doan, Pilania, Ghanshyam, Botu, Venkatesh, & Ramprasad, Rampi. Scoping the polymer genome: A roadmap for rational polymer dielectrics design and beyond. United States. https://doi.org/10.1016/j.mattod.2017.11.021
Mannodi-Kanakkithodi, Arun, Chandrasekaran, Anand, Kim, Chiho, Huan, Tran Doan, Pilania, Ghanshyam, Botu, Venkatesh, and Ramprasad, Rampi. Tue .
"Scoping the polymer genome: A roadmap for rational polymer dielectrics design and beyond". United States. https://doi.org/10.1016/j.mattod.2017.11.021. https://www.osti.gov/servlets/purl/1415426.
@article{osti_1415426,
title = {Scoping the polymer genome: A roadmap for rational polymer dielectrics design and beyond},
author = {Mannodi-Kanakkithodi, Arun and Chandrasekaran, Anand and Kim, Chiho and Huan, Tran Doan and Pilania, Ghanshyam and Botu, Venkatesh and Ramprasad, Rampi},
abstractNote = {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.},
doi = {10.1016/j.mattod.2017.11.021},
journal = {Materials Today},
number = 7,
volume = 21,
place = {United States},
year = {Tue Dec 19 00:00:00 EST 2017},
month = {Tue Dec 19 00:00:00 EST 2017}
}
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Figures / Tables:
Figure 1: (a) The nucleic acid sequence that makes up the human DNA and formed the basis of the Human Genome Project. (b) The polymer genome concept expressed in terms of building blocks that make up a polymer chemical structure.
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