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Kinetic Pathways of Ion Pair Dissociation in Water
Abstract
We have successfully applied the transition path sampling method to the deterministic dynamics of a many-body system with long-ranged interactions. The process we investigate, dissociation of a model Na + Cl - ion pair in water, involves a wide range of transition pathways in which collective solvent motions play an important role. Transition states along these pathways encompass a broad distribution of ionic separations. Ion pairs in contact remain associated for ∼20 ps on average, a time scale considerably longer than the ∼3ps predicted by transition state theory with ionic separation as the order parameter. In contrast to theories of barrier crossing based upon frictional effects (with or without memory), we find that the discrepancy between these time scales arises from neglected solvent free energy barriers rather than stochastic buffeting of the ion pair.
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Cites
Reaction-rate theory: fifty years after Kramers
Hänggi, P., Talkner, P., & Borkovec, M. (1990) · Reviews of Modern Physics · doi:10.1103/revmodphys.62.251 · Cited by 6,154
Cited by
Laio, A., & Parrinello, M. (2002) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.202427399 · Cited by 5,626
T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark
Bolhuis, P. G., Chandler, D., Dellago, C., & Geissler, P. L. (2002) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.53.082301.113146 · Cited by 1,972
Self-citationSosso, G. C., Chen, J., Cox, S. J., Fitzner, M., Pedevilla, P., Zen, A., & Michaelides, A. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00744 · Cited by 959
Exploring the Helix-Coil Transition via All-Atom Equilibrium Ensemble Simulations
Sorin, E. J., & Pande, V. S. (2005) · Biophysical Journal · doi:10.1529/biophysj.104.051938 · Cited by 648
Reaction coordinates and rates from transition paths
Best, R. B., & Hummer, G. (2005) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0408098102 · Cited by 511
Metadata
- Authors
- Geissler, P. L., Dellago, C., & Chandler, D.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 1999-04-21
- Volume
- 103
- Issue
- 18
- Pages
- 3706-3710
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2163845030
- Cited by
- 348
- References
- 1
- FWCI
- 9.16
- Type
- journal article
- Language
- en
- Open access
- closed
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