EFFECT OF THE PRESENCE OF [Al(H₂O)₆]³⁺ COMPLEXES ON THE MICROSTRUCTURE AND MOLECULAR MOBILITY IN MIXTURES OF ETHYLAMMONIUM AND ALUMINUM NITRATES ACCORDING TO MOLECULAR DYNAMICS SIMULATION DATA

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Abstract

The effect of the presence of an aqueous complex near the aluminum cation ([Al(H2O)6]3+) on the microstructure and molecular mobility in a mixture of ethylammonium nitrate (EAN) and aluminum nitrate has been studied. Molecular dynamics, which allows describing the evolution of the system at the molecular level, has been chosen as the method of investigation. The simulation results of three systems: EAN, EAN + Al(NO3)3 and EAN + [Al(H2O)6]3+[(NO3–)3] have been analyzed. Radial distribution functions were calculated to analyze in detail the changes in microstructure upon addition of anhydrous aluminum nitrate to EAN and upon addition of aquacomplexes around aluminum ions. In addition, several kinetic characteristics are calculated for the system EAN + [Al(H2O)6]3+[(NO3–)3]: self-diffusion coefficients of the mixture components and rotational reorientation times of the nitrate anion. It is demonstrated that water appearing during the preparation of mixtures with aluminum salts, which in some cases cannot be completely removed by standard methods, has a marked effect on the structure and properties of the system. This effect should be taken into account when developing mixtures for various applications.

About the authors

M. Ubovich

St. Petersburg State University

St. Petersburg, Russia

A. V. Egorov

St. Petersburg State University

St. Petersburg, Russia

V. I. Chizhik

St. Petersburg State University

Email: v.chizhik@spbu.ru
St. Petersburg, Russia

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