Journal of Chemical Physics, volume 155, issue 15, pages 154501
Properties of aqueous 1,4-dioxane solution via molecular dynamics.
Publication type: Journal Article
Publication date: 2021-10-15
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Polyethers are promising compounds for the creation of electrochemical energy storage systems. The molecular dynamics method can facilitate the search of compounds that have the most potential. However, the application of this method requires verification of the force fields. We perform molecular dynamics calculations of the physical properties of the aqueous 1,4-dioxane solution (density, enthalpy of mixing, and viscosity) and compare them to the available experimental data. In addition, we confirm the idea that the solution structure depends on the dioxane molar fraction, proposed in the experiment of Takamuku et al. [J. Mol. Liq. 83(1-3), 163–177 (1999)]. The hydrogen bonds between dioxane and water are analyzed. The correlation between the excess viscosity and enthalpy of mixing is demonstrated.
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Journal of Molecular Liquids
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4 publications, 36.36%
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Scientific Reports
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1 publication, 9.09%
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Journal of Chemical Theory and Computation
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Journal of Chemical Theory and Computation
1 publication, 9.09%
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4
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Citations by publishers
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Elsevier
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Elsevier
6 publications, 54.55%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
3 publications, 27.27%
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Springer Nature
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Springer Nature
1 publication, 9.09%
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Pleiades Publishing
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Pleiades Publishing
1 publication, 9.09%
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Bakulin I. et al. Properties of aqueous 1,4-dioxane solution via molecular dynamics. // Journal of Chemical Physics. 2021. Vol. 155. No. 15. p. 154501.
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Bakulin I., Kondratyuk N. D., Lankin A., Norman G. Properties of aqueous 1,4-dioxane solution via molecular dynamics. // Journal of Chemical Physics. 2021. Vol. 155. No. 15. p. 154501.
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TY - JOUR
DO - 10.1063/5.0059337
UR - https://doi.org/10.1063%2F5.0059337
TI - Properties of aqueous 1,4-dioxane solution via molecular dynamics.
T2 - Journal of Chemical Physics
AU - Bakulin, I
AU - Kondratyuk, Nikolay D.
AU - Lankin, A
AU - Norman, G
PY - 2021
DA - 2021/10/15 00:00:00
PB - American Institute of Physics (AIP)
SP - 154501
IS - 15
VL - 155
SN - 0021-9606
SN - 1089-7690
ER -
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@article{2021_Bakulin,
author = {I Bakulin and Nikolay D. Kondratyuk and A Lankin and G Norman},
title = {Properties of aqueous 1,4-dioxane solution via molecular dynamics.},
journal = {Journal of Chemical Physics},
year = {2021},
volume = {155},
publisher = {American Institute of Physics (AIP)},
month = {oct},
url = {https://doi.org/10.1063%2F5.0059337},
number = {15},
pages = {154501},
doi = {10.1063/5.0059337}
}
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MLA
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Bakulin, I., et al. “Properties of aqueous 1,4-dioxane solution via molecular dynamics..” Journal of Chemical Physics, vol. 155, no. 15, Oct. 2021, p. 154501. https://doi.org/10.1063%2F5.0059337.