Entropy calculations by thermodynamic approach using symplectic molecular dynamics simultaions

使用辛分子动力学模拟通过热力学方法计算熵

• 批准号: 23540458
• 负责人: AOKI Keiko M.
• 金额: $ 3.49万
• 依托单位: Toho University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2011
• 资助国家: 日本
• 起止时间: 2011 至 2013
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23540458/
• 关键词: 物性基礎論; 計算機シミュレーション; 分子動力学法; シンプレクティック解法; ソフトマター; 液晶; ヘキサティック・スメクティックB; 熱力学的手法; エントロピー; 自由エネルギー位相空間; 液晶相; 分子動力学; ホッピング輸送

Phase sequence of crystal-hexatic smectic B(HexB) liquid crystal-smectic A liquid crystal has been investigated by symplectic molecular dynamics integrator designed for soft matter. Not only the thermodynamic equlibrium phase, but also multiple metastable states have been observed. Entropy and other thermodynamic quantities were calculated by the newly proposed thermodynamic approach which precisely measure the heat production/absorption of the simulated system.Multiple time sequences where the system spontaneously fluctuate among the metastable HexB states has been observed and analyized. By combining network theory analysis and calculation of thermodynamic quantities, it has been revealed how the HexB metastable states are connected and distributed topologically in the free energy phase space.

用为软物质设计的辛分子动力学积分器研究了晶体-六角近晶B(HexB)液晶-近晶A液晶的相序。不仅观察到了热力学平衡相，而且观察到了多个亚稳态。用新提出的热力学方法精确地测量了模拟体系的产热/吸热，计算了熵等热力学参数，并对系统在亚稳态HexB态之间自发波动的多个时间序列进行了观察和分析。通过网络理论分析和热力学计算相结合，揭示了HexB亚稳态在自由能相空间中是如何以拓扑方式连接和分布的。

项目成果

Simulation Studies of Hexatic Smectic B Liquid Crystal

六方层列B液晶的模拟研究

• 发表时间: 2012
• 作者: P. Gaillard;Y. Saito;O. Pierre-Louis;狐崎創;松岡千博;Keiko M. Aoki
• 通讯作者: Keiko M. Aoki

Order Parameter Discretization in Metastable States of Hexatic Smectic B Liquid Crystal

六方层列B液晶亚稳态有序参数离散化

• DOI: 10.1143/jpsj.80.124603
• 发表时间: 2011
• 期刊: J. Phys. Soc. Japan
• 作者: 高見利也;福留大貴;狐崎 創;K. M. Aoki and M. Yoneya
• 通讯作者: K. M. Aoki and M. Yoneya

One-, Two-, and Three-Dimensional Hopping Dynamics

• DOI: 10.3390/cryst3020315
• 发表时间: 2013-04
• 作者: K. M. Aoki;Susumu Fujiwara;K. Sogo;S. Ohnishi;Takenori Yamamoto

渦・波動・不安定性

涡流/波/不稳定性

• 发表时间: 2011
• 作者: 山中貞人;太田隆夫;青木圭子
• 通讯作者: 青木圭子

Molecular Dynamics Simulations of One-, Two-, Three-dimensional Hopping Dynamics

一维、二维、三维跳跃动力学的分子动力学模拟

• DOI: 10.7566/jpscp.1.012038
• 发表时间: 2014
• 期刊: JPS Conference Proceedings
• 作者: K. M. Aoki;S. Fujiwara;K. Sogo;S. Ohnishi and T. Yamamoto
• 通讯作者: S. Ohnishi and T. Yamamoto