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On the Residence Time for Water in a Solute Hydration Shell: Application to Aqueous Halide Solutions
Abstract
We investigate several different methods to determine the water residence time next to a solute from molecular dynamics simulations. The popular computational prescription due to Impey et al. ( J. Phys. Chem. 1983, 87, 5071-5083) is shown to be extremely sensitive to the t* tolerance time value (designed to account for barrier recrossing effects), and we evidence through a kinetic analysis that the conventionally employed t* = 2 ps value can yield seriously overestimated residence times for low barrier exchanges. We suggest an alternate, robust determination based on the stable states picture (SSP) of chemical reactions ( J. Chem. Phys. 1980, 73, 2700-2714) where recrossing is naturally discarded. This is illustrated by calculation of the water residence time next to a water molecule and next to a chloride ion, using both nonpolarizable and polarizable force-fields. The SSP results are in good agreement with the residence times estimated by a separate kinetic analysis, and differ noticeably from those calculated in the conventional fashion mentioned above.
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Citations
Cites
Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 °C
Koneshan, S., Rasaiah, J. C., Lynden-Bell, R. M., & Lee, S. H. (1998) · The Journal of Physical Chemistry B · doi:10.1021/jp980642x · Cited by 965
Cited by
Water Dynamics in the Hydration Shells of Biomolecules
Laage, D., Elsaesser, T., & Hynes, J. T. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00765 · Cited by 913
Self-citationOn the Molecular Mechanism of Water Reorientation
Laage, D., & Hynes, J. T. (2008) · The Journal of Physical Chemistry B · doi:10.1021/jp805217u · Cited by 438
Self-citationRelaxation and jump dynamics of water at the mica interface
Malani, A., & Ayappa, K. G. (2012) · The Journal of Chemical Physics · doi:10.1063/1.4717710 · Cited by 42
Metadata
- Authors
- Laage, D., & Hynes, J. T.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-05-30
- Volume
- 112
- Issue
- 26
- Pages
- 7697-7701
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W1984869419
- Cited by
- 158
- References
- 1
- FWCI
- 5.89
- Type
- journal article
- Language
- en
- Open access
- closed
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