Free Energy Estimation of Metastable Structures of Block Copolymers using Topological Data Analysis

DOI Web Site 4 References Open Access
  • MOTOTAKE Yoh-ichi
    The Institute of Statistical Mathematics10–3, Midoricho, Tachikawa, Tokyo 190-8562, Japan
  • YAMANAKA Sadato
    National Institute of Advanced Industrial Science and Technology (AIST) Central 2, 1-1-1 Umezono, Tsukuba-shi, Ibaraki 305-8568, Japan
  • AOYAGI Takeshi
    National Institute of Advanced Industrial Science and Technology (AIST) Central 2, 1-1-1 Umezono, Tsukuba-shi, Ibaraki 305-8568, Japan
  • OHNISHI Takaaki
    Rikkyo University3 Chome-34-1 Nishi-Ikebukuro, Toshima-ku, Tokyo 171-8501, Japan
  • FUKUMIZU Kenji
    The Institute of Statistical Mathematics10–3, Midoricho, Tachikawa, Tokyo 190-8562, Japan

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Other Title
  • 位相幾何的データ分析によるブロックコポリマー準安定構造の自由エネルギー推定

Abstract

<p>Block copolymers with repulsive sub-chains form a variety of domain structures called microphase-separated structures. Most microphase-separated structures have a periodic patterned structure while in a stable state. On the other hand, metastable states with an acyclic structure and sufficiently long lifetimes are often observed around the configuration space of the periodic structures. In this study, we focused on the double gyroid structure—a type of microphase-separated structure—and built a model to predict free energy using topological data analysis (TDA), which has recently proven useful for analyzing acyclic compound structures such as the amorphous structure of glass. The obtained model can predict the free energy of the metastable state of the double-gyroid structure using persistent homology, which is one of the features of TDA.</p>

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