Origin of the inverse temperature dependence of hydrophobic attraction
Using enhanced sampling techniques, we have precisely characterized the water-mediated interactions between nanometer-sized spherical hydrophobic solutes. The interaction potential is captured with remarkable accuracy by a tailored morphometric theory that distills and integrates essential physical...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2025-06-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/66lz-1yw9 |
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| Summary: | Using enhanced sampling techniques, we have precisely characterized the water-mediated interactions between nanometer-sized spherical hydrophobic solutes. The interaction potential is captured with remarkable accuracy by a tailored morphometric theory that distills and integrates essential physical properties of the solvation shell. Notably, our simulations successfully replicate a previously poorly understood phenomenon: the anomalous strengthening of hydrophobic attraction with rising temperature. Our theory pinpoints the origin of this “inverse temperature” effect in the rapid thermal expansion of the solvation shell, a process driven by a critical drying transition. Intriguingly, this effect becomes increasingly pronounced with stronger solute-water van der Waals attraction, i.e., decreasing hydrophobicity—a subtle yet significant feature accounted for by our theory. |
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| ISSN: | 2643-1564 |