Due to the peculiar nature of water at low temperatures, various computational efforts have been devoted to elucidating its properties. In this poster, a new bottom-up many-body projected water (BUMPer) CG model is utilized to examine the low-temperature structures of water. By explicitly embedding the three-body interaction into an effective pairwise interaction, it is shown that BUMPer can capture the two-, three-, and many-body correlations of water at room temperature. Despite its pairwise nature, I demonstrate for the first time that BUMPer can recapitulate the ice growth at the ice-water interface while capturing the associated many-body correlations. The low-temperature structures and anomalies of bulk water are also investigated by transferring the room-temperature BUMPer model. Since the effective CG interaction becomes the free energy functional, temperature transferability is achieved by correctly accounting for changes in the entropic components of the CG interaction. In turn, by assessing the structural correlations and interaction forms, the existence of structure, density, and diffusion anomalies of low-temperature water are examined, highlighting the efficiency, accuracy, and transferability of the presented BUMPer model and underlying theory.

A new coarse-grained water model with temperature transferability and structural correlations at low-temperature regimes

ACS Fall 2021

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