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Water Structuring Induces Nonuniversal Hydration Repulsion between Polar Surfaces: Quantitative Comparison between

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Area of Science:

  • Physical Chemistry
  • Surface Science
  • Biophysics

Background:

  • Polar surfaces in water exhibit repulsion at close distances, forming a stable nanometric water layer.
  • This hydration repulsion is vital for concentrated suspensions but its molecular origin remains unclear.
  • The prevailing hypothesis attributes repulsion to surface-induced water structuring.

Purpose of the Study:

  • To quantitatively investigate the mechanism behind hydration repulsion between polar surfaces.
  • To validate molecular simulation models against experimental data for hydration forces.
  • To elucidate the role of water structuring in mediating surface interactions.

Main Methods:

  • Performing molecular dynamics simulations of various planar polar surfaces immersed in water.
  • Calculating total surface interaction forces and decomposing them into direct and water-mediated contributions.
  • Analyzing water ordering profiles near the surfaces and comparing simulation results with theoretical predictions.

Main Results:

  • Simulated hydration forces between phospholipid bilayers closely matched experimental results.
  • Indirect hydration forces and water ordering profiles aligned with theoretical models of surface-induced water ordering.
  • Different surface headgroup architectures led to varied decay lengths in water-mediated forces, indicating non-universal behavior.

Conclusions:

  • The water-structuring hypothesis for hydration repulsion is strongly supported by simulation and theoretical agreement.
  • Hydration repulsion is primarily caused by surface-induced water structuring.
  • The specific nature of surface structures dictates the water ordering and thus shapes a surface-specific, non-universal hydration repulsion.