Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Letters (Selected Paper)
Largest Connected Component and Free Energy of Microphase Separated Structures.
Hironobu KAWAGUCHIMariko I. ITOSadato YAMANAKATakeshi AOYAGITakaaki OHNISHI
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2020 Volume 19 Issue 4 Pages 136-138

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Abstract

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.

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© 2020 Society of Computer Chemistry, Japan
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