AI Article Synopsis
- Ion-specific effects of various cations and anions on the hydrogen bond dynamics of water in hydration shells were explored using molecular dynamics simulations.
- The first hydration shell shows a pattern where hydrogen bonds serving as donors are strengthened, while those as acceptors are weakened.
- This binary effect, which varies based on the type of ion, is more pronounced for larger, highly charged ions, and inversely affects hydrogen bonds when the ion is hydrated.
Article Abstract
Ion-specific effects of cations (Li+, Na+, K+, Mg2+, Ca2+) and anions (F-, Cl-) on the hydrogen bond structure and dynamics of the coordination waters in the hydration shells have been studied using molecular dynamics simulations. Our simulations indicate that the hydrogen bonds between the first and second hydration shell waters show binary structural and dynamic properties. The hydrogen bond with a first shell water as the donor (HD) is strengthened, while those with a first shell water as the acceptor (HA) are weakened. For a hydrated anion, this binary effect reverses, but is less significant. This ion-specific binary effect correlates with the size and the valence of the ion, and is more significant for the strong kosmotropic ions of high charge density.
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| http://dx.doi.org/10.1039/d0cp06397e | DOI Listing |
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