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Dibyendu Bandyopadhyay1, Niharendu Choudhury

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Understanding solute-water interfaces is crucial for various chemical and biological processes.
  • Hydrophobic surfaces exhibit unique interactions with water molecules, influencing interfacial properties.

Purpose of the Study:

  • To characterize the features of hydrophobic solute-water interfaces using molecular dynamics simulations.
  • To investigate the impact of surface hydrophobicity on water structure and dynamics near nanoscopic surfaces.

Main Methods:

  • Employed molecular dynamics (MD) simulations in the isothermal-isobaric ensemble.
  • Utilized nanoscopic paraffin-like plates as model hydrophobic solutes.
  • Calculated various order parameters, including tetrahedral and orientational order parameters, and potential of mean force (PMF).

Main Results:

  • Identified enhanced water correlation, density fluctuations, and position-dependent compressibility near hydrophobic surfaces.
  • Observed surface-specific hydrogen bond distribution and molecular orientations.
  • Demonstrated sensitivity of order parameters and PMF to surface hydrophobicity, including unusual solvent-induced effects.

Conclusions:

  • Nanoscopic hydrophobic surfaces significantly alter water structure and dynamics.
  • The study provides detailed insights into interfacial phenomena driven by hydrophobicity.
  • Interplate dewetting experiments further confirmed the hydrophobic nature of the model plates.