Largest Connected Component and Free Energy of Microphase Separated Structures.
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- KAWAGUCHI Hironobu
- Graduate School of Artificial Intelligence and Science, Rikkyo University, 3-34-1 Nishi-Ikebukuro, Toshima-ku, Tokyo 171-8501, Japan,
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- ITO Mariko I.
- Graduate School of Artificial Intelligence and Science, Rikkyo University, 3-34-1 Nishi-Ikebukuro, Toshima-ku, Tokyo 171-8501, Japan,
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- YAMANAKA Sadato
- Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
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- AOYAGI Takeshi
- Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
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- OHNISHI Takaaki
- Graduate School of Artificial Intelligence and Science, Rikkyo University, 3-34-1 Nishi-Ikebukuro, Toshima-ku, Tokyo 171-8501, Japan,
Bibliographic Information
- Other Title
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- ミクロ相分離構造の最大連結成分と自由エネルギー
Abstract
<p>In this study, we attempted to quantify the shape of various metastable structures of microphase separation of ABA triblock copolymers that can be observed in a computer simulation. For the quantification, we focused on the domains where the volume fraction of B (or A) is greater than a preset threshold, and defined a measure that indicates how the size of the largest connected component of such domains decreases as the threshold increases. The value of the measure was strongly correlated with the free energy of the metastable structures.</p>
Journal
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 19 (4), 136-138, 2020
Society of Computer Chemistry, Japan
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Keywords
Details 詳細情報について
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- CRID
- 1390850545658259968
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- NII Article ID
- 130008021858
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- ISSN
- 13473824
- 13471767
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- Text Lang
- ja
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- Data Source
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- JaLC
- Crossref
- CiNii Articles
- KAKEN
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- Abstract License Flag
- Disallowed