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Int. J. Mol. Sci. 2016, 17(5), 602; doi:10.3390/ijms17050602

The Opposite Effect of Metal Ions on Short-/Long-Range Water Structure: A Multiple Characterization Study

School of Environmental Science and Engineering, Tianjin University, Tianjin 300072, China
Author to whom correspondence should be addressed.
Academic Editor: Malcolm D’Souza
Received: 15 March 2016 / Revised: 14 April 2016 / Accepted: 18 April 2016 / Published: 25 April 2016
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
View Full-Text   |   Download PDF [1500 KB, uploaded 25 April 2016]   |  


Inorganic electrolyte solutions are very important in our society as they dominate many biochemical and geochemical processes. Herein, an in-depth study was performed to illustrate the ion-induced effect on water structure by coupling NMR, viscometer, Raman and Molecular Dynamic (MD) simulations. The NMR coefficient (BNMR) and diffusion coefficient (D) from NMR, and viscosity coefficient (Bvis) from a viscometer all proved that dissolved metal ions are capable of enhancing the association degree of adjacent water molecules, and the impact on water structure decreased in the order of Cr3+ > Fe3+ > Cu2+ > Zn2+. This regularity was further evidenced by Raman analysis; however, the deconvoluted Raman spectrum indicated the decrease in high association water with salt concentration and the increase in low association water before 200 mmol·L−1. By virtue of MD simulations, the opposite changing manner proved to be the result of the opposite effect on short-/long-range water structure induced by metal ions. Our results may help to explain specific protein denaturation induced by metal ions. View Full-Text
Keywords: metal ion; spectrometer; molecular dynamics simulations; long-range effect metal ion; spectrometer; molecular dynamics simulations; long-range effect

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Ma, K.; Zhao, L. The Opposite Effect of Metal Ions on Short-/Long-Range Water Structure: A Multiple Characterization Study. Int. J. Mol. Sci. 2016, 17, 602.

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