Abstract
Utilizing a fully atomistic molecular dynamics simulation, we uncovered the molecular structure of a hydration layer formed on a hydrophobic carbon sample. By varying the wettability of a probe tip, we investigated how the hydration layer manifests as an image (force) measured in atomic force microscopy. With approaching a tip within 1 nm, the intrinsic hydration layer was significantly perturbed. A hydrophobic tip eventually evaporated the hydration layer at a closer distance, giving an attractive force characteristic of a hydrophobic force. With a hydrophilic tip, the hydration layer persisted with some compression, giving an oscillating force with a period close to the molecular diameter of water.
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