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Agglomeration of Coniferyl Alcohol Molecules in Aqueous Solutions under Normal and Supercritical Conditions

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Abstract

The method of classical molecular dynamics is used to model the structure of coniferyl alcohol (CA) aqueous solutions in the NVT-ensemble at a solute concentration of 2 wt %, at densities corresponding to normal (T = 298 K, P = 0.1 MPa) and supercritical (T = 673 K, P = 23 MPa) conditions of the solvent. It is found that all the CA molecules assemble in one agglomerate under normal conditions in the system under consideration. Under supercritical conditions, single CA molecules predominate in the aqueous-organic solution structure.

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Notes

  1. It should be noted that CA molecule agglomeration starts at the system thermostating stage. To verify the obtained data on the formation of a single aggregate by CA molecules under normal conditions, in this work, we repeated the simulation several times using different initial approximations. In one of the simulations, when the system, which had undergone preliminary heating in SC-conditions, was cooled to normal temperature, an agglomerate formed again and included all the CA molecules. In the other method, an agglomerate of 12 CA molecules was placed into an aqueous medium. During the simulation process, it swelled and some of the molecules got separated from the agglomerate but then joined it again.

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Funding

This study was financially supported by the Russian Foundation for Basic Research (grant no. 18-29-06072).

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Authors and Affiliations

  1. Lomonosov Moscow State University, Moscow, Russia

    T. V. Bogdan, K. V. Bogdan & V. I. Bogdan

  2. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia

    V. E. Petrenko, E. G. Odintsova & M. L. Antipova

  3. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russia

    V. I. Bogdan

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  1. T. V. Bogdan
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  2. V. E. Petrenko
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  3. E. G. Odintsova
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  4. M. L. Antipova
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  5. K. V. Bogdan
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  6. V. I. Bogdan
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Correspondence to T. V. Bogdan.

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Bogdan, T.V., Petrenko, V.E., Odintsova, E.G. et al. Agglomeration of Coniferyl Alcohol Molecules in Aqueous Solutions under Normal and Supercritical Conditions. Russ. J. Phys. Chem. B 15, 1291–1295 (2021). https://doi.org/10.1134/S199079312108011X

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  • DOI: https://doi.org/10.1134/S199079312108011X

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