Critical surface phase behavior governs hydrophobic attraction between extended solutes

Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing temperature, a feature often attributed to entropy changes from disrupted hydrogen bonding in water. Here we present an alternative framework based on surface phase behavior, supported by extensive molecular dynamics simulations. Using metadynamics, we quantify the solvent-mediated effective potential between nanometer-scale hydrophobic solutes in the monatomic water (mW) model, the Simple Point Charge Extended water model, and a Lennard-Jones solvent. We develop a morphometric model which incorporates a scaling theory of critical drying, linking the range and strength of hydrophobic attraction to interfacial thermodynamics and proximity to vapor-liquid coexistence. The model reproduces the effective potential across diverse solute sizes, degrees of hydrophobicity, and thermodynamic states. Our simulations recover the inverse temperature dependence of hydrophobicity, showing it arises generically from rapid thermal expansion of the solvation shell.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-10-08
DOI
https://doi.org/10.1063/5.0287537
Citations
1
Primary Topic
Material Dynamics and Properties
Type
article
Field-Weighted Citation Impact
0.52

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article

Critical surface phase behavior governs hydrophobic attraction between extended solutes

Nigel B. Wilding, Francesco Turci
1 citations
The Journal of Chemical Physics
Material Dynamics and Properties
0.52
article

Critical surface phase behavior governs hydrophobic attraction between extended solutes

Nigel B. Wilding, Francesco Turci
article en
1 citations

Abstract

Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing temperature, a feature often attributed to entropy changes from disrupted hydrogen bonding in water. Here we present an alternative framework based on surface phase behavior, supported by extensive molecular dynamics simulations. Using metadynamics, we quantify the solvent-mediated effective potential between nanometer-scale hydrophobic solutes in the monatomic water (mW) model, the Simple Point Charge Extended water model, and a Lennard-Jones solvent. We develop a morphometric model which incorporates a scaling theory of critical drying, linking the range and strength of hydrophobic attraction to interfacial thermodynamics and proximity to vapor-liquid coexistence. The model reproduces the effective potential across diverse solute sizes, degrees of hydrophobicity, and thermodynamic states. Our simulations recover the inverse temperature dependence of hydrophobicity, showing it arises generically from rapid thermal expansion of the solvation shell.

The Journal of Chemical PhysicsVol. 163(14)
University of Bristol (GB), Bristol Robotics Laboratory (GB)
Leverhulme Trust, Met Office, University of Bristol, Engineering and Physical Sciences Research Council
Openalex Percentile: Top 32%
Material Dynamics and Properties
0.52
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Critical surface phase behavior governs hydrophobic attraction between extended solutes — Nigel B. Wilding, Francesco Turci · The Journal of Chemical Physics (2025) | TGRS Research Map | TGRS