Water’s Interfacial Hydrogen Bonding Structure Reveals the Effective Strength of Surface–Water Interactions
Author(s)
Shin, Sucheol
Willard, Adam P.
Date Issued
June 2018
Journal
The journal of physical chemistry. B
Publisher
American Chemical Society (ACS)
Citation
Shin, Sucheol and Adam P. Willard. “Water’s Interfacial Hydrogen Bonding Structure Reveals the Effective Strength of Surface–Water Interactions.” The journal of physical chemistry. B 122 (2018): 6781-6789 © 2018 The Author(s)
Version
Author's final manuscript
Abstract
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a disordered surface with tunable surface-water interactions. We combine all-atom molecular dynamics simulations with a mean field model of interfacial hydrogen bonding to analyze the effect of surface-water interactions on the structural and energetic properties of the liquid water interface. We find that the molecular structure of water at a weakly interacting (i.e., hydrophobic) surface is resistant to change unless the strength of surface-water interactions is above a certain threshold. We find that below this threshold water's interfacial structure is homogeneous and insensitive to the details of the disordered surface, however, above this threshold water's interfacial structure is heterogeneous. Despite this heterogeneity, we demonstrate that the equilibrium distribution of molecular orientations can be used to quantify the energetic component of the surface-water interactions that contribute specifically to modifying the interfacial hydrogen bonding network. We identify this specific energetic component as a new measure of hydrophilicity, which we refer to as the intrinsic hydropathy.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
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Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1021/ACS.JPCB.8B02438
