Entropy calculations by thermodynamic approach using symplectic molecular dynamics simultaions

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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.