The Motion of Ions Confined in a Molecular Channel

David Antony Morton-Blake

doi:doi:10.11648/j.ijctc.20210901.12

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The Motion of Ions Confined in a Molecular Channel

David Antony Morton-Blake

Published in International Journal of Computational and Theoretical Chemistry (Volume 9, Issue 1)

Received: 10 December 2020 Accepted: 18 December 2020 Published: 14 May 2021

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Abstract

In order to understand the features governing the motion of ions in a molecular environment the migrational features of Na⁺ and Cl⁻ ions in a molecular channel composed of stacked crown ether 6-CE-18 rings is followed using molecular dynamics, which shows that Na⁺ is subject to a much greater dynamic hindrance than the Cl⁻ ion. The effects of the fluctuating electric fields of the atomic constituents in the channel on the motion of the migrants are investigated by clamping them so as to remove the fluctuations. The dynamic system is simulated both in vacuo and in water. For both it is found that the fluctuating electric fields of the channel and water atoms play a significantly greater role in the ion motions than do fluctuations in the ‘non-bonded’ interactions. The effect of temperature on the dynamics is investigated. Oscillatory trajectories are followed via the force and the potential energy profiles of the system over the timestep range of the molecular dynamics.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 9, Issue 1)
DOI	10.11648/j.ijctc.20210901.12
Page(s)	7-18
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2021. Published by Science Publishing Group

Keywords

Ion Migration, Molecular Channel, Molecular Dynamics, Fluctuating Charges, Electric Fields, Migration Direction

References

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David Antony Morton-Blake. (2021). The Motion of Ions Confined in a Molecular Channel. International Journal of Computational and Theoretical Chemistry, 9(1), 7-18. https://doi.org/10.11648/j.ijctc.20210901.12

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ACS Style

David Antony Morton-Blake. The Motion of Ions Confined in a Molecular Channel. Int. J. Comput. Theor. Chem. 2021, 9(1), 7-18. doi: 10.11648/j.ijctc.20210901.12

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David Antony Morton-Blake. The Motion of Ions Confined in a Molecular Channel. Int J Comput Theor Chem. 2021;9(1):7-18. doi: 10.11648/j.ijctc.20210901.12

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@article{10.11648/j.ijctc.20210901.12,
  author = {David Antony Morton-Blake},
  title = {The Motion of Ions Confined in a Molecular Channel},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {9},
  number = {1},
  pages = {7-18},
  doi = {10.11648/j.ijctc.20210901.12},
  url = {https://doi.org/10.11648/j.ijctc.20210901.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20210901.12},
  abstract = {In order to understand the features governing the motion of ions in a molecular environment the migrational features of Na+ and Cl− ions in a molecular channel composed of stacked crown ether 6-CE-18 rings is followed using molecular dynamics, which shows that Na+ is subject to a much greater dynamic hindrance than the Cl− ion. The effects of the fluctuating electric fields of the atomic constituents in the channel on the motion of the migrants are investigated by clamping them so as to remove the fluctuations. The dynamic system is simulated both in vacuo and in water. For both it is found that the fluctuating electric fields of the channel and water atoms play a significantly greater role in the ion motions than do fluctuations in the ‘non-bonded’ interactions. The effect of temperature on the dynamics is investigated. Oscillatory trajectories are followed via the force and the potential energy profiles of the system over the timestep range of the molecular dynamics.},
 year = {2021}
}

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TY  - JOUR
T1  - The Motion of Ions Confined in a Molecular Channel
AU  - David Antony Morton-Blake
Y1  - 2021/05/14
PY  - 2021
N1  - https://doi.org/10.11648/j.ijctc.20210901.12
DO  - 10.11648/j.ijctc.20210901.12
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 7
EP  - 18
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20210901.12
AB  - In order to understand the features governing the motion of ions in a molecular environment the migrational features of Na+ and Cl− ions in a molecular channel composed of stacked crown ether 6-CE-18 rings is followed using molecular dynamics, which shows that Na+ is subject to a much greater dynamic hindrance than the Cl− ion. The effects of the fluctuating electric fields of the atomic constituents in the channel on the motion of the migrants are investigated by clamping them so as to remove the fluctuations. The dynamic system is simulated both in vacuo and in water. For both it is found that the fluctuating electric fields of the channel and water atoms play a significantly greater role in the ion motions than do fluctuations in the ‘non-bonded’ interactions. The effect of temperature on the dynamics is investigated. Oscillatory trajectories are followed via the force and the potential energy profiles of the system over the timestep range of the molecular dynamics.
VL  - 9
IS  - 1
ER  -

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Author Information

David Antony Morton-Blake

School of Chemistry, Trinity College, Dublin, Ireland

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David Antony Morton-Blake. (2021). The Motion of Ions Confined in a Molecular Channel. International Journal of Computational and Theoretical Chemistry, 9(1), 7-18. https://doi.org/10.11648/j.ijctc.20210901.12

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ACS Style

David Antony Morton-Blake. The Motion of Ions Confined in a Molecular Channel. Int. J. Comput. Theor. Chem. 2021, 9(1), 7-18. doi: 10.11648/j.ijctc.20210901.12

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AMA Style

David Antony Morton-Blake. The Motion of Ions Confined in a Molecular Channel. Int J Comput Theor Chem. 2021;9(1):7-18. doi: 10.11648/j.ijctc.20210901.12

Copy | Download

@article{10.11648/j.ijctc.20210901.12,
  author = {David Antony Morton-Blake},
  title = {The Motion of Ions Confined in a Molecular Channel},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {9},
  number = {1},
  pages = {7-18},
  doi = {10.11648/j.ijctc.20210901.12},
  url = {https://doi.org/10.11648/j.ijctc.20210901.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20210901.12},
  abstract = {In order to understand the features governing the motion of ions in a molecular environment the migrational features of Na+ and Cl− ions in a molecular channel composed of stacked crown ether 6-CE-18 rings is followed using molecular dynamics, which shows that Na+ is subject to a much greater dynamic hindrance than the Cl− ion. The effects of the fluctuating electric fields of the atomic constituents in the channel on the motion of the migrants are investigated by clamping them so as to remove the fluctuations. The dynamic system is simulated both in vacuo and in water. For both it is found that the fluctuating electric fields of the channel and water atoms play a significantly greater role in the ion motions than do fluctuations in the ‘non-bonded’ interactions. The effect of temperature on the dynamics is investigated. Oscillatory trajectories are followed via the force and the potential energy profiles of the system over the timestep range of the molecular dynamics.},
 year = {2021}
}

Copy | Download

TY  - JOUR
T1  - The Motion of Ions Confined in a Molecular Channel
AU  - David Antony Morton-Blake
Y1  - 2021/05/14
PY  - 2021
N1  - https://doi.org/10.11648/j.ijctc.20210901.12
DO  - 10.11648/j.ijctc.20210901.12
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 7
EP  - 18
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20210901.12
AB  - In order to understand the features governing the motion of ions in a molecular environment the migrational features of Na+ and Cl− ions in a molecular channel composed of stacked crown ether 6-CE-18 rings is followed using molecular dynamics, which shows that Na+ is subject to a much greater dynamic hindrance than the Cl− ion. The effects of the fluctuating electric fields of the atomic constituents in the channel on the motion of the migrants are investigated by clamping them so as to remove the fluctuations. The dynamic system is simulated both in vacuo and in water. For both it is found that the fluctuating electric fields of the channel and water atoms play a significantly greater role in the ion motions than do fluctuations in the ‘non-bonded’ interactions. The effect of temperature on the dynamics is investigated. Oscillatory trajectories are followed via the force and the potential energy profiles of the system over the timestep range of the molecular dynamics.
VL  - 9
IS  - 1
ER  -

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