Role of Solute Attractive Forces in the Atomic-Scale Theory of Hydrophobic Effects.

Autor:	Gao A; Institute for Physical Science and Technology, and Department of Chemistry and Biochemistry , University of Maryland , College Park , Maryland 20742 , United States., Tan L; Department of Chemical and Biomolecular Engineering , Tulane University , New Orleans , Louisiana 70118 , United States., Chaudhari MI; Center for Biological and Engineering Sciences , Sandia National Laboratories , Albuquerque , New Mexico 87185 , United States., Asthagiri D; Chemical and Biomolecular Engineering Rice University , Houston , Texas 77005 , United States., Pratt LR; Department of Chemical and Biomolecular Engineering , Tulane University , New Orleans , Louisiana 70118 , United States., Rempe SB; Center for Biological and Engineering Sciences , Sandia National Laboratories , Albuquerque , New Mexico 87185 , United States., Weeks JD; Institute for Physical Science and Technology, and Department of Chemistry and Biochemistry , University of Maryland , College Park , Maryland 20742 , United States.
Jazyk:	angličtina
Zdroj:	The journal of physical chemistry. B [J Phys Chem B] 2018 Jun 14; Vol. 122 (23), pp. 6272-6276. Date of Electronic Publication: 2018 May 31.
DOI:	10.1021/acs.jpcb.8b01711
Abstrakt:	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:	MEDLINE
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