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Effect of confinement on the water rotation via quantum tunneling

Abstract

Water exhibits different behaviors in the confined space compared to the free space, which is critical for the desalination, biosensor, and many potential applications. Recent studies indicated the quantum tunneling plays an important role in the orientation of H2O molecule and the H-bond network of water clusters, but whether this effect is important in the confined space remains elusive. Here, we studied the quantum tunneling effect of water dimer in carbon nanotubes with different size by first-principles calculations. Our results show this effect may be negligible in the room temperature though, it becomes dominant in low temperature up to ~100 Kelvin. In particular, with the slight injection of energy to excite a determined vibrational mode, the tunneling rotation effect can be significantly enhanced, which provides a new strategy to tune the H-bond network of confined water.

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Publication details

The article was received on 25 Jun 2018, accepted on 04 Sep 2018 and first published on 04 Sep 2018


Article type: Paper
DOI: 10.1039/C8NR05137B
Citation: Nanoscale, 2018, Accepted Manuscript
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    Effect of confinement on the water rotation via quantum tunneling

    D. Zhang, Z. Zhang, W. Jiang, Y. Gao and Z. Wang, Nanoscale, 2018, Accepted Manuscript , DOI: 10.1039/C8NR05137B

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