Application of replica-exchange method in molecular dynamics analysis of nematic phase transition of 5CB liquid crystal
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- Kengo Takemoto
- Graduate School of Engineering Science, Osaka Univ.
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- Yoshiki Ishii
- Graduate School of Information Science, University of Hyogo
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- Kang Kim
- Graduate School of Engineering Science, Osaka Univ.
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- Nobuyuki Matubayasi
- Graduate School of Engineering Science, Osaka Univ.
Bibliographic Information
- Other Title
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- 5CB 液晶のネマチック相転移の分子動力学解析におけるレプリカ交換法の適用
Abstract
<p>The isotropic-nematic phase transition of a 5CB liquid crystal system is simulated using conventional temperature-based replica exchange method (tREM) and generalized replica exchange method (gREM). gREM is an extended ensemble optimized for the first-order phase transition. The ensemble sampling weights are based on the enthalpy, which enhances replica exchange near the phase transition temperature. In this isotropic-nematic phase transition, gREM works well with larger system sizes to simulate the phase transition more efficiently than tREM.</p>
Journal
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- Proceedings of Japanese Liquid Crystal Society Annual meeting
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Proceedings of Japanese Liquid Crystal Society Annual meeting 2021 (0), PF16-, 2021
THE JAPANESE LIQUID CRYSTAL SOCIETY
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Details 詳細情報について
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- CRID
- 1390573726308531584
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- ISSN
- 24325988
- 18803490
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- Text Lang
- ja
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- Data Source
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- JaLC
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- Abstract License Flag
- Disallowed