Density depletion and enhanced fluctuations in water near hydrophobic solutes: identifying the underlying physics
| Autor: | Mary K. Coe, Robert Evans, Nigel B. Wilding |
|---|---|
| Rok vydání: | 2022 |
| Předmět: |
Statistical Mechanics (cond-mat.stat-mech)
Statistical Physics Water General Physics and Astronomy FOS: Physical sciences Monte Carlo methods Condensed Matter - Soft Condensed Matter Condensed Matter Materials & Applied Physics Density functional calculations Classical fluids Soft Condensed Matter (cond-mat.soft) Hydrophobic interactions Condensed Matter - Statistical Mechanics Metropolis algorithm |
| Zdroj: | Coe, M K, Evans, R & Wilding, N B 2022, ' Density depletion and enhanced fluctuations in water near hydrophobic solutes: identifying the underlying physics ', Physical Review Letters, vol. 128, no. 4, 045501 . https://doi.org/10.1103/PhysRevLett.128.045501 |
| DOI: | 10.48550/arxiv.2201.02427 |
| Popis: | We investigate the origin of the density depletion and enhanced density fluctuations that occur in water in the vicinity of an extended hydrophobic solute. We argue that both phenomena are remnants of the critical drying surface phase transition that occurs at liquid-vapor coexistence in the macroscopic planar limit, ie. as the solute radius $R_s\to\infty$. Focusing on the density profile $\rho(r)$ and a sensitive spatial measure of fluctuations, the local compressibility profile $\chi(r)$, we develop a scaling theory which expresses the extent of the density depletion and enhancement in compressibility in terms of $R_s$, the strength of solute-water attraction $\varepsilon_s$, and the deviation from liquid-vapor coexistence $\delta\mu$. Testing the predictions against results of classical density functional theory for a simple solvent and Grand Canonical Monte Carlo simulations of a popular water model, we find that the theory provides a firm physical basis for understanding how water behaves at a hydrophobe. Comment: 5 pages, 4 figures. To appear in Phys. Rev. Lett |
| Databáze: | OpenAIRE |
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