Role of Solute Attractive Forces in the Atomic-Scale Theory of Hydrophobic Effects
| Autor: | Lawrence R. Pratt, Mangesh I. Chaudhari, L. Tan, Susan B. Rempe, John D. Weeks, Ang Gao, Dilip Asthagiri |
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| Rok vydání: | 2018 |
| Předmět: |
Range (particle radiation)
Argon Materials science 010304 chemical physics Field (physics) chemistry.chemical_element Force balance 010402 general chemistry 01 natural sciences Atomic units 0104 chemical sciences Surfaces Coatings and Films Hydrophobic effect symbols.namesake Correlation function chemistry Chemical physics 0103 physical sciences Materials Chemistry symbols Physical and Theoretical Chemistry van der Waals force |
| Zdroj: | The Journal of Physical Chemistry B. 122:6272-6276 |
| ISSN: | 1520-5207 1520-6106 |
| Popis: | The role that van der Waals (vdW) attractive forces play in the hydration and association of atomic hydrophobic solutes such as argon (Ar) in water is reanalyzed using the local molecular field (LMF) theory of those interactions. In this problem, solute vdW attractive forces can reduce or mask hydrophobic interactions as measured by contact peak heights of the ArAr correlation function compared to reference results for purely repulsive core solutes. Nevertheless, both systems exhibit a characteristic hydrophobic inverse temperature behavior in which hydrophobic association becomes stronger with increasing temperature through a moderate temperature range. The new theoretical approximation obtained here is remarkably simple and faithful to the statistical mechanical LMF assessment of the necessary force balance. Our results extend and significantly revise approximations made in a recent application of the LMF approach to this problem and, unexpectedly, support a theory of nearly 40 years ago. |
| Databáze: | OpenAIRE |
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