Phase behaviors of ionic liquids heating from different crystal polymorphs toward the same smectic-a ionic liquid crystal by molecular dynamics simulation

Abstract

Five distinct crystal structures, based on experimental data or constructed manually, of ionic liquid [C14Mim][NO3] were heated in NPT molecular dynamics simulations under the same pressure such that they melted into the liquid crystal (LC) phase and then into the liquid phase. It was found that the more entropy-favored structure had a higher solid-LC transition temperature: Before the transition into the LC, all systems had to go through a metastable state with the side chains almost perpendicular to the polar layers. All those crystals finally melted into the same smectic-A LC structure irrelevant of the initial crystal structure.