Guo, J;
Zhou, L;
Zen, A;
Michaelides, A;
Wu, X;
Wang, E;
Xu, L;
(2020)
Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics.
Physical Review Letters
, 125
(10)
, Article 106001. 10.1103/physrevlett.125.106001.
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Abstract
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion ( NH + 4 ) is an exemplar system that has received attention for decades because of its complex hydration structure and relevance in industry. Here we report a study of the hydration and the rotational diffusion of NH + 4 in water using ab initio molecular dynamics simulations and quantum Monte Carlo calculations. We find that the hydration structure of NH + 4 features bifurcated hydrogen bonds, which leads to a rotational mechanism involving the simultaneous switching of a pair of bifurcated hydrogen bonds. The proposed hydration structure and rotational mechanism are supported by existing experimental measurements, and they also help to rationalize the measured fast rotation of NH + 4 in water. This study highlights how subtle changes in the electronic structure of hydrogen bonds impacts the hydration structure, which consequently affects the dynamics of ions and molecules in hydrogen bonded systems.
| Type: | Article |
|---|---|
| Title: | Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/physrevlett.125.106001 |
| Publisher version: | https://doi.org/10.1103/physrevlett.125.106001 |
| Language: | English |
| Additional information: | This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10110019 |
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