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<p>Line tension, the excess free energy of a three-phase boundary, governs wetting and capillarity at nanometre scales. However, its microscopic origin as well as the sign reversal near complete wetting are not well understood. Here we show that liquid-state molecular structural order at the interface directly controls nanoscale wetting. Using molecular dynamics simulations and thermodynamic analysis, we quantify the line tension of water nanodroplets across substrate wettabilities. Although negligible on hydrophobic surfaces, line tension dominates near complete wetting and reverses sign owing to the collapse of tetrahedral order at the contact line induced by substrate hydrophilicity. This structurally driven transition, rather than surface chemistry alone, underlies the sign reversal. Moreover, bilayer ice, although stabilized on hydrophilic substrates, resists wetting owing to structural mismatch. Our results identify interfacial liquid structure as a key determinant of wettability and reveal a general principle governing wetting transitions in liquids with local order.</p>

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Structural origin of line-tension reversal in nanoscale wetting of water

  • 期刊论文

  • 发表日期：

    2026年6月19日

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  • Mohd Moid,
  • Hajime Tanaka

摘要

Line tension, the excess free energy of a three-phase boundary, governs wetting and capillarity at nanometre scales. However, its microscopic origin as well as the sign reversal near complete wetting are not well understood. Here we show that liquid-state molecular structural order at the interface directly controls nanoscale wetting. Using molecular dynamics simulations and thermodynamic analysis, we quantify the line tension of water nanodroplets across substrate wettabilities. Although negligible on hydrophobic surfaces, line tension dominates near complete wetting and reverses sign owing to the collapse of tetrahedral order at the contact line induced by substrate hydrophilicity. This structurally driven transition, rather than surface chemistry alone, underlies the sign reversal. Moreover, bilayer ice, although stabilized on hydrophilic substrates, resists wetting owing to structural mismatch. Our results identify interfacial liquid structure as a key determinant of wettability and reveal a general principle governing wetting transitions in liquids with local order.