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Title: The materials genome in action: identifying the performance limits for methane storage

Abstract

Analogous to the way the Human Genome Project advanced an array of biological sciences by mapping the human genome, the Materials Genome Initiative aims to enhance our understanding of the fundamentals of materials science by providing the information we need to accelerate the development of new materials. This approach is particularly applicable to recently developed classes of nanoporous materials, such as metal–organic frameworks (MOFs), which are synthesized from a limited set of molecular building blocks that can be combined to generate a very large number of different structures. In this Perspective, we describe how a materials genome approach can be used to search for high-performance adsorbent materials to store natural gas in a vehicular fuel tank. Drawing upon recent reports of large databases of existing and predicted nanoporous materials generated in silico, we have collected and compared on a consistent basis the methane uptake in over 650 000 materials based on the results of molecular simulation. The data that we have collected provide candidate structures for synthesis, reveal relationships between structural characteristics and performance, and suggest that it may be difficult to reach the current Advanced Research Project Agency-Energy (ARPA-E) target for natural gas storage.

Authors:
 [1];  [2];  [3];  [4];  [3];  [5];  [6];  [7];  [8];  [8];  [4];  [3];  [9]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering
  2. Korea Advanced Inst. Science and Technology (KAIST), Daejeon (Korea, Republic of). Dept. of Chemical and Biomolecular Engineering
  3. Northwestern Univ., Evanston, IL (United States). Dept. of Chemical and Biological Engineering
  4. Georgia Inst. of Technology, Atlanta, GA (United States). School of Chemical and Biomolecular Engineering
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; IBM Research-Almaden, San Jose, CA (United States). Watson Group
  6. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
  7. Rice Univ., Houston, TX (United States). Dept. of Bioengineering and Dept. of Physics and Astronomy
  8. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division
  9. Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering and Dept. of Chemistry; Federal Inst. of Technology, Lausanne (Switzerland). Lab. of Molecular Simulation and Inst. of Chemical Sciences and Engineering
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division (NMGC)
OSTI Identifier:
1464959
Grant/Contract Number:  
FG02-12ER16362; SC0008688
Resource Type:
Accepted Manuscript
Journal Name:
Energy & Environmental Science
Additional Journal Information:
Journal Volume: 8; Journal Issue: 4; Journal ID: ISSN 1754-5692
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; 03 NATURAL GAS

Citation Formats

Simon, Cory M., Kim, Jihan, Gomez-Gualdron, Diego A., Camp, Jeffrey S., Chung, Yongchul G., Martin, Richard L., Mercado, Rocio, Deem, Michael W., Gunter, Dan, Haranczyk, Maciej, Sholl, David S., Snurr, Randall Q., and Smit, Berend. The materials genome in action: identifying the performance limits for methane storage. United States: N. p., 2015. Web. doi:10.1039/C4EE03515A.
Simon, Cory M., Kim, Jihan, Gomez-Gualdron, Diego A., Camp, Jeffrey S., Chung, Yongchul G., Martin, Richard L., Mercado, Rocio, Deem, Michael W., Gunter, Dan, Haranczyk, Maciej, Sholl, David S., Snurr, Randall Q., & Smit, Berend. The materials genome in action: identifying the performance limits for methane storage. United States. doi:10.1039/C4EE03515A.
Simon, Cory M., Kim, Jihan, Gomez-Gualdron, Diego A., Camp, Jeffrey S., Chung, Yongchul G., Martin, Richard L., Mercado, Rocio, Deem, Michael W., Gunter, Dan, Haranczyk, Maciej, Sholl, David S., Snurr, Randall Q., and Smit, Berend. Mon . "The materials genome in action: identifying the performance limits for methane storage". United States. doi:10.1039/C4EE03515A. https://www.osti.gov/servlets/purl/1464959.
@article{osti_1464959,
title = {The materials genome in action: identifying the performance limits for methane storage},
author = {Simon, Cory M. and Kim, Jihan and Gomez-Gualdron, Diego A. and Camp, Jeffrey S. and Chung, Yongchul G. and Martin, Richard L. and Mercado, Rocio and Deem, Michael W. and Gunter, Dan and Haranczyk, Maciej and Sholl, David S. and Snurr, Randall Q. and Smit, Berend},
abstractNote = {Analogous to the way the Human Genome Project advanced an array of biological sciences by mapping the human genome, the Materials Genome Initiative aims to enhance our understanding of the fundamentals of materials science by providing the information we need to accelerate the development of new materials. This approach is particularly applicable to recently developed classes of nanoporous materials, such as metal–organic frameworks (MOFs), which are synthesized from a limited set of molecular building blocks that can be combined to generate a very large number of different structures. In this Perspective, we describe how a materials genome approach can be used to search for high-performance adsorbent materials to store natural gas in a vehicular fuel tank. Drawing upon recent reports of large databases of existing and predicted nanoporous materials generated in silico, we have collected and compared on a consistent basis the methane uptake in over 650 000 materials based on the results of molecular simulation. The data that we have collected provide candidate structures for synthesis, reveal relationships between structural characteristics and performance, and suggest that it may be difficult to reach the current Advanced Research Project Agency-Energy (ARPA-E) target for natural gas storage.},
doi = {10.1039/C4EE03515A},
journal = {Energy & Environmental Science},
number = 4,
volume = 8,
place = {United States},
year = {2015},
month = {1}
}

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