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首页> 外文期刊>Energy & environmental science >The materials genome in action: identifying the performance limits for methane storage
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The materials genome in action: identifying the performance limits for methane storage

机译：行动中的材料基因组：确定甲烷存储的性能极限

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摘要

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 illustrate 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.
机译：类似于人类基因组计划通过绘制人类基因组图谱来推进一系列生物科学的方式，材料基因组计划旨在通过提供加速新材料开发所需的信息来增强我们对材料科学基础知识的理解。这种方法尤其适用于最近开发的一类纳米多孔材料，例如金属有机骨架（MOF），这些材料是由有限的分子构造基团合成的，这些分子构造基团可以组合以生成大量不同的结构。在此透视图中，我们说明了如何使用材料基因组方法来搜索高性能吸附剂材料，以将天然气存储在车辆燃料箱中。借助最近关于硅生成的现有和预测的纳米多孔材料的大型数据库的报告，我们基于分子模拟的结果收集并一致地比较了65万多种材料中的甲烷吸收量。我们收集的数据为合成提供了候选结构，揭示了结构特征与性能之间的关系，并暗示可能难以达到当前的高级研究计划局能源（ARPA-E）的天然气存储目标。

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  • 来源
    《Energy & environmental science》 |2015年第4期|1190-1199|共10页
  • 作者

    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;

  • 作者单位

    Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA;

    Korea Adv Inst Sci & Technol, Dept Chem & Biomol Engn, Taejon 305701, South Korea;

    Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA;

    Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA;

    Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA;

    Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA|IBM Almaden Res Ctr, Watson Grp, San Jose, CA 95120 USA;

    Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA;

    Rice Univ, Dept Bioengn, Houston, TX 77005 USA|Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA;

    Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA;

    Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA;

    Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA;

    Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA;

    Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA|EPFL, Inst Sci & Ingn Chim Valais, Lab Mol Simulat, CH-1950 Sion, Switzerland|Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA;

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