Document Detail

The spontaneous curvature of the water-hydrophobe interface.
MedLine Citation:
PMID:  23039614     Owner:  NLM     Status:  In-Data-Review    
The temperature-dependent solvation of hydrophobic solutes in water is investigated by large-scale molecular dynamics simulations. A simultaneous fit of solvation free energies for spheres and cylinders with radii up to R = 2 nm yields a negative Tolman length on the order of 1 Å at room temperature, equivalent to a spontaneous curvature that favors water droplets over cavities. Pronounced crossover effects of the surface free energy are analyzed in terms of higher-order curvature corrections and water-discreteness effects.
Felix Sedlmeier; Roland R Netz
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-08     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  135102     Citation Subset:  IM    
Physik Department, Technische Universität München, 85748 Garching, Germany and Fachbereich Physik, Freie Universität Berlin, 14195 Berlin, Germany.
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