On the slowdown mechanism of water dynamics around small amphiphiles

Physical Chemistry Chemical Physics : PCCP
Wagner Homsi BrandeburgoBernd Ensing

Abstract

Aqueous solvation of small amphiphilic molecules exhibits a unique and complex dynamics, that is only partially understood. A recent series of studies on the hydration of small organic compounds, such as tetramethylurea (TMU), trimethylamine N-oxide (TMAO) and urea, has provided strong evidence of a slowdown of the dynamics of the hydrating water molecules. However, the mechanism of this slowdown is still a matter of debate. We analyze the slowdown mechanism by combining molecular dynamics (MD) simulations, using ab initio and classical force field methods, with mid-infrared pump-probe spectroscopy. Aqueous solutions of TMU and of urea were studied at a 0.1 solute/solvent ratio, where we decompose the contribution of different solvating groups to the orientational dynamics. Our results reveal that two competing processes govern the H-bond breaking mechanism: H-bond switching through an associative partner exchange and a dissociative breaking characterized by an unbound state. H-bond switches are shown to occur less often near hydrophobic groups, thus creating a subset of OH groups that do not switch and therefore do not significantly reorient within the lifetime of one H-bond, but will require at least a second H-bond to be for...Continue Reading

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Citations

May 4, 2016·The Journal of Physical Chemistry. B·Z F BrotzakisP G Bolhuis
Jun 28, 2016·The Journal of Physical Chemistry. a·Hochan LeeMinhaeng Cho
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Dec 5, 2017·The Journal of Physical Chemistry. B·Guillaume StirnemannDamien Laage

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