Effects of solid/liquid interface on size-dependent specific heat capacity of nanoscale water films: Insight from molecular simulations

L Jin and SFM Noraldeen and LP Zhou and XZ Du, FLUID PHASE EQUILIBRIA, 537, 113001 (2021).

DOI: 10.1016/j.fluid.2021.113001

The thermophysical properties of an evaporative thin water film that is near the triple line may change because of the effects of size, geometry, interface, temperature, etc. However, the factor-dependence of the properties was seldom considered for the corresponding nanoscale transport phenomena or processes. In this work, the effects of the interface and temperature on the thickness-dependent specific heat capacities of nanoscale water films are investigated by comparing the values of the freestanding film between vacuum, the sessile film on a copper plate, and the confined film between two copper plates. It is found that the specific heat capacities of the thin water films decrease exponentially with reducing thickness, with the confined film having the highest value, followed by the sessile film and the freestanding film, at the same film thickness. The solid/liquid interface presents a substantial impact on the increase in the specific heat capacity, demonstrated by the analysis of density profile, vibration density of state of hydrogen atoms of water molecules, radial distribution function, and interface energy, compared between the films of different types. The analysis of the temperature effect by comparing the vibration densities of state in different regions of the films at different temperatures shows that the temperature has a negligible influence as compared to the size and interface effects. Therefore, the form of a thin water film will greatly affect its thermophysical properties, including specific heat capacity, which should be considered in applications such as evaporation of thin water film, nanoconfinement transfer in membrane, and interface separation of porous media. (C) 2021 Elsevier B.V. All rights reserved.

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