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. 2012 Jan 23;134(7):3590–3597. doi: 10.1021/ja211530n

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Copyright © 2012 American Chemical Society

This is an open-access article distributed under the ACS AuthorChoice Terms & Conditions. Any use of this article, must conform to the terms of that license which are available at http://pubs.acs.org.

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Hard-sphere like behavior of TMAO. The upper panel shows the TMAO hydration, _WT (blue), and the water self-hydration, _WW (gray), at 0 M urea, along with the hard-sphere behavior calculated for 0 to 2 hydration waters, using eqs 24 and 25. The lower panel contains the same information for the TMAO self-solvation, _TT (red), at 0 M urea (continuous red line) and in the limit of 0 M TMAO (dashed red line). The latter is shown as a function of the urea molarity, and the dash-dotted line is calculated according to eq 5. The deviations between the best prediction and the data are smaller than the uncertainty in the data (∼10 mL/mol).

Inline graphic — Hard-sphere like behavior of TMAO. The upper panel shows the TMAO hydration, _WT (blue), and the water self-hydration, _WW (gray), at 0 M urea, along with the hard-sphere behavior calculated for 0 to 2 hydration waters, using eqs 24 and 25. The lower panel contains the same information for the TMAO self-solvation, _TT (red), at 0 M urea (continuous red line) and in the limit of 0 M TMAO (dashed red line). The latter is shown as a function of the urea molarity, and the dash-dotted line is calculated according to eq 5. The deviations between the best prediction and the data are smaller than the uncertainty in the data (∼10 mL/mol).