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- W2076268609 abstract "We perform molecular dynamics simulations to observe the structure and dynamics of water using different water models (TIP3P, TIP4P, TIP5P) at ambient conditions, constrained by planar walls, which are either modeled by smooth potentials or regular atomic lattices, imitating the honeycomb-structure of graphene. We implement walls of different hydroaffinity, different lattice constant, and different types of interaction with the water molecules. We find that in the hydrophobic regime the smooth wall generally represents a good abstraction of the atomically rough walls, while in the hydrophilic regime there are noticeable differences in structure and dynamics between all stages of wall roughness. For a small lattice constant however the smooth and the atomically rough wall still share a number of structural and dynamical similarities. Out of the three water models, TIP5P water shows the largest degree of tetrahedral ordering and is often the one that is least perturbed by the presence of the wall." @default.
- W2076268609 created "2016-06-24" @default.
- W2076268609 creator A5050701161 @default.
- W2076268609 creator A5055872152 @default.
- W2076268609 date "2014-05-01" @default.
- W2076268609 modified "2023-10-09" @default.
- W2076268609 title "Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity" @default.
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- W2076268609 doi "https://doi.org/10.1063/1.4872239" @default.
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