ABSTRACT
A thermodynamic model is proposed to describe the melting of lamellar crystallite in a solid medium. This model includes a modification of the Gibbs-Thomson equation to make it applicable to the above-mentioned crystallites. The need for such modification is supported experimentally by studying the impact of the surroundings on the melting point of the crystallites. In particular, the application of the model to nanocrystals in open-porous systems makes it possible to determine the analytical relations for the melting point, the heat of melting, and the inverse effective size of the pores. The fitting of the experimental data with these functional relations then allows for the calculation of the nanocrystalline density, pressure in the nanocrystal, and difference in the surface tension coefficients at the nanocrystal-matrix interface and melt-matrix interface, as well as the difference in the surface entropies per unit area at the nanocrystal-matrix and melt-matrix interfaces.
ABSTRACT
Based on the analysis of dynamic properties of ionic liquid solutions, the descriptions of diffusion mechanisms are built for dimethylimidazolium chloride (dmim+/Cl-)-alcohol solute systems and the influence of the monohydric alcohols' molecular structure on their diffusion mechanisms in dmim+/Cl--alcohol at T = 400 K by molecular dynamics simulations are studied. From the analysis of radial distribution functions, MSDs, velocity autocorrelation function, and autocorrelation functions of dispersion we found that the motion of all components in IL dmim+/Cl--alcohol (ethanol, propanol) systems at T = 400 K occurs in the sub-diffuse regime and that the dynamics of the dmim+/Cl--alcohol (ethanol, propanol) systems is heterogeneous. The increase of the alkyl chain length of the alcohol molecule does not affect the motion of the ionic liquid components; instead, it increases the characteristic times describing the model representation of alcohol molecule diffusion at short and medium times, without affecting diffusion mechanisms.
