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Title: 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. 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:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (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. doi: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. doi: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. As a result, 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 = {2017},
month = {12}
}

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Figures / Tables:

Figure 1 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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Works referencing / citing this record:

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Silicon‐containing fluorenylacetylene resins with low curing temperature and high thermal stability
journal, July 2019

  • Lu, Liewei; Guo, Kangkang; Zhu, Junli
  • Journal of Applied Polymer Science, Vol. 136, Issue 48
  • DOI: 10.1002/app.48262

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