Journal article
Tetrahedrality and structural order for hydrophobic interactions in a coarse-grained water model
Physical review. E, Statistical, nonlinear, and soft matter physics, v 89(2), 022140
Feb 2014
PMID: 25353455
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
The hydrophobic interaction manifests two separate regimes in terms of size: Small nonpolar bodies exhibit a weak oscillatory force (versus distance) while large nonpolar surfaces exhibit a strong monotonic one. This crossover in hydrophobic behavior is typically explained in terms of water's tetrahedral structure: Its tetrahedrality is enhanced near small solutes and diminished near large planar ones. Here, we demonstrate that water's tetrahedral correlations signal this switch even in a highly simplified, isotropic, "core-softened" water model. For this task, we introduce measures of tetrahedrality based on the angular distribution of water's nearest neighbors. On a quantitative basis, the coarse-grained model of course is only approximate: (1) While greater than simple Lennard-Jones liquids, its bulk tetrahedrality remains lower than that of fully atomic models; and (2) the decay length of the large-scale hydrophobic interaction is less than has been found in experiments. Even so, the qualitative behavior of the model is surprisingly rich and exhibits numerous waterlike hydrophobic behaviors, despite its simplicity. We offer several arguments for the manner in which it should be able to (at least partially) reproduce tetrahedral correlations underlying these effects.
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Details
- Title
- Tetrahedrality and structural order for hydrophobic interactions in a coarse-grained water model
- Creators
- Aviel Chaimovich - University of California, Santa BarbaraM Scott Shell - University of California, Santa Barbara
- Publication Details
- Physical review. E, Statistical, nonlinear, and soft matter physics, v 89(2), 022140
- Publisher
- Cold Spring Harbor Press
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000332182100002
- Scopus ID
- 2-s2.0-84896910460
- Other Identifier
- 991021010835904721
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- Web of Science research areas
- Physics, Fluids & Plasmas
- Physics, Mathematical