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ISSN 2063-5346
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SURFACE ENERGIES NEAR A HARD WALL: STATISTICAL MECHANICAL APPROACH

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Dr. Naba Kumar Ghosh
» doi: 10.53555/ecb/2021.10.4.22

Abstract

This study particularly focuses on the behaviour of the liquid phase upon encountering a solid surface, encompassing phenomena such as surface tension and the dissolution of the liquid into the solid. Through density functional theory (DFT) calculations, this research aims to characterize the energies involved in these processes and elucidate the spatial distribution of molecules at the interface. Notably, the findings diverge from the predictions of scaled particle theory (SPT), a theoretical framework commonly used to describe simple fluid behaviour near surfaces. Specifically, the discrepancy lies in the homogeneity of the fluid near the surface. SPT assumes a uniform density profile of particles in close proximity to the interface. However, the results obtained from DFT simulations suggest that the fluid's density and molecular arrangement near the surface exhibit non-uniformity and complexity beyond the scope of SPT's assumptions. This disparity underscores the limitations of simplistic theoretical models like SPT in capturing the nuanced behaviours of fluids near surfaces. It highlights the necessity of employing more sophisticated computational approaches such as DFT to gain a comprehensive understanding of interfacial phenomena. Such insights are crucial for various scientific endeavours, including the development of advanced materials and the optimization of processes involving solid-liquid interfaces.

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