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Entropic Origin of the Attenuated Width of the Ice-Water Interface

Mukherjee, S and Bagchi, B (2020) Entropic Origin of the Attenuated Width of the Ice-Water Interface. In: Journal of Physical Chemistry C, 124 (13). pp. 7334-7340.

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Official URL: https://dx.doi.org/10.1021/acs.jpcc.0c02030


The solid-liquid interface of water is �50 narrower (or thinner) than that of argon. With the help of molecular dynamics simulations, we compare two water models, namely, TIP4P/ice and mW, with Lennard-Jones argon to understand the origin of this difference. We find that the sharpness of the ice-water interface is partly entropic in origin. The sharp drop in structural order from the crystalline to the liquid phase of water is assisted by a large increase in rotational entropy. We find that this change is strongly correlated to the number of hydrogen bond (HB) defects at the interface. The concentration of HB defects has earlier been correlated with entropy. We also find that the interfacial width is dependent on the order parameter chosen to define the interface. However, it always remains wider for the argon interface than that for water. © 2020 American Chemical Society.

Item Type: Journal Article
Publication: Journal of Physical Chemistry C
Additional Information: The copyright of this article belongs to AMER CHEMICAL SOC
Keywords: Argon; Defects; Entropy; Hydrogen bonds; Molecular dynamics, Concentration of Hb; Ice-water interfaces; Interfacial width; Molecular dynamics simulations; Order parameter; Rotational entropy; Solid-liquid interfaces; Structural ordering, Phase interfaces
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 19 Jun 2020 10:51
Last Modified: 19 Jun 2020 10:51
URI: http://eprints.iisc.ac.in/id/eprint/65355

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