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Molecular dynamics simulation of ion binding in aqueous solution of 18-crown-6 ether
Publication type: Journal Article
Publication date: 2021-02-01
SJR: 0.187
CiteScore: 1.3
Impact factor: —
ISSN: 17426588, 17426596
General Physics and Astronomy
Abstract
Crown ethers are unique compounds with exceptional ion binding properties. We investigate the 18-crown-6 ether molecule binding selectivity for a set of alkali ions (K+, Rb+, Cs+). We employ combination of umbrella sampling technique with the weighted histogram analysis method to derive free energies of ion–ether association. The obtained results are in a good agreement with experimental values available and represent the ion selectivity feature of the 18-crown-6 ether.
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Bakulin I. K. et al. Molecular dynamics simulation of ion binding in aqueous solution of 18-crown-6 ether // Journal of Physics: Conference Series. 2021. Vol. 1787. No. 1. p. 12010.
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Bakulin I. K., Kondratyuk N. D., Lankin A. V., Norman G. E. Molecular dynamics simulation of ion binding in aqueous solution of 18-crown-6 ether // Journal of Physics: Conference Series. 2021. Vol. 1787. No. 1. p. 12010.
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TY - JOUR
DO - 10.1088/1742-6596/1787/1/012010
UR - https://iopscience.iop.org/article/10.1088/1742-6596/1787/1/012010
TI - Molecular dynamics simulation of ion binding in aqueous solution of 18-crown-6 ether
T2 - Journal of Physics: Conference Series
AU - Bakulin, I K
AU - Kondratyuk, Nikolay D.
AU - Lankin, A. V.
AU - Norman, G. E.
PY - 2021
DA - 2021/02/01
PB - IOP Publishing
SP - 12010
IS - 1
VL - 1787
SN - 1742-6588
SN - 1742-6596
ER -
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@article{2021_Bakulin,
author = {I K Bakulin and Nikolay D. Kondratyuk and A. V. Lankin and G. E. Norman},
title = {Molecular dynamics simulation of ion binding in aqueous solution of 18-crown-6 ether},
journal = {Journal of Physics: Conference Series},
year = {2021},
volume = {1787},
publisher = {IOP Publishing},
month = {feb},
url = {https://iopscience.iop.org/article/10.1088/1742-6596/1787/1/012010},
number = {1},
pages = {12010},
doi = {10.1088/1742-6596/1787/1/012010}
}
Cite this
MLA
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Bakulin, I. K., et al. “Molecular dynamics simulation of ion binding in aqueous solution of 18-crown-6 ether.” Journal of Physics: Conference Series, vol. 1787, no. 1, Feb. 2021, p. 12010. https://iopscience.iop.org/article/10.1088/1742-6596/1787/1/012010.