Open Access
Journal of Molecular Liquids, volume 367, pages 120456
Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients
Publication type: Journal Article
Publication date: 2022-12-01
Journal:
Journal of Molecular Liquids
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 6
ISSN: 01677322, 18733166
Materials Chemistry
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
Spectroscopy
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Abstract
• Development of the accurate MD model for carbohydrates is important for the food and pharmaceutical industries. • Four stable sucrose conformations are shown in the solution, which confirm previous experimental and simulation data. • Equation of state, viscosity and diffusion coefficients are well reproduced by the model. • The increase of the sucrose concentration above 40% causes the change of boundary condition in Stokes-Einstein formula. In this work, we study the applicability of the equilibrium molecular dynamics methods for the prediction of solution structure, equation of state and transport properties of sucrose aqueous solution for various concentrations and temperatures. The OPLS-AA force field with 1.14*CM1A charge corrections is used to describe the interactions in the model. We analyze the prediction power of the model against the experimental data and simulation results, obtained previously in CHARMM, OPLS-AA, GLYCAM06 and their modifications. The glycosidic linkage conformations of sucrose in solution are found. Their independence from the sugar concentration and the appearance of the conformation region at temperatures from 283 K to 308 K are observed. Sucrose solution densities are calculated for different sugar concentrations and temperatures. The obtained viscosities and sucrose diffusion coefficients match the experimental data at low sucrose concentrations, and diverge within 41% from the experiment as the concentration increases. The change of boundary condition in Stokes-Einstein formula is observed with an increase of the sucrose concentration above 40%.
Citations by journals
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Journal of Molecular Liquids
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Citations by publishers
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Elsevier
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6 publications, 54.55%
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2 publications, 18.18%
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2 publications, 18.18%
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
1 publication, 9.09%
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- We do not take into account publications that without a DOI.
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- Statistics recalculated weekly.
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Deshchenya V. I. et al. Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients // Journal of Molecular Liquids. 2022. Vol. 367. p. 120456.
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Deshchenya V. I., Kondratyuk N. D., Lankin A. V., Norman G. E. Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients // Journal of Molecular Liquids. 2022. Vol. 367. p. 120456.
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TY - JOUR
DO - 10.1016/j.molliq.2022.120456
UR - https://doi.org/10.1016%2Fj.molliq.2022.120456
TI - Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients
T2 - Journal of Molecular Liquids
AU - Deshchenya, V I
AU - Kondratyuk, Nikolay D.
AU - Lankin, A. V.
AU - Norman, G. E.
PY - 2022
DA - 2022/12/01 00:00:00
PB - Elsevier
SP - 120456
VL - 367
SN - 0167-7322
SN - 1873-3166
ER -
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@article{2022_Deshchenya,
author = {V I Deshchenya and Nikolay D. Kondratyuk and A. V. Lankin and G. E. Norman},
title = {Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients},
journal = {Journal of Molecular Liquids},
year = {2022},
volume = {367},
publisher = {Elsevier},
month = {dec},
url = {https://doi.org/10.1016%2Fj.molliq.2022.120456},
pages = {120456},
doi = {10.1016/j.molliq.2022.120456}
}