Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients

VI Deshchenya and ND Kondratyuk and AV Lankin and GE Norman, JOURNAL OF MOLECULAR LIQUIDS, 367, 120456 (2022).

DOI: 10.1016/j.molliq.2022.120456

In this work, we study the applicability of the equilibrium molecular dynamics methods for the predic-tion of solution structure, equation of state and transport properties of sucrose aqueous solution for var-ious 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 inde-pendence 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 concentra-tions and temperatures. The obtained viscosities and sucrose diffusion coefficients match the experimen-tal 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%.(c) 2022 Elsevier B.V. All rights reserved.

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