Entropy calculations by thermodynamic approach using symplectic molecular dynamics simultaions

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。

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.