Molecular simulation studies of the liquid-liquid phase transition of low temperature and high-pressure water

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Monte Carlo calculations under the extended ensemble were performed to investigate the various character of water. In order to investigate the existence possibility of the "liquid-liquid phase transition" and "second critical point" of water under low temperature and high-pressure conditions, the multibaric-isothermal Monte Carlo calculation was carried out at 180K with the 216 water by using the monatomic (mW) model. While updating the MUBA weight factor, the significant changes in volume and in structure, which are considered to be phase transitions, were found at 0.2 GPa and 0.5GPa. Since there were several states that have different volume under the same pressure in the present system, we need to find another way to express the MUBA weight factor.