Elucidating the nanoscale structure of ionic liquids via molecular dynamics simulations.

摘要

In this dissertation, we present several structural studies carried out on some ionic liquids using molecular dynamics simulations. In fact, the cations found in ionic liquids are bulky and amphiphilic. Therefore, they basically govern the structure of these ionic liquids. However, the role of anions in ionic liquids in terms of X-ray scattering experiments was ambiguous. Therefore, one of the goals of this study was to determine the role of anions in ionic liquids in terms of X-ray scattering experiments. Through the molecular dynamics simulations carried out on three ammonium ionic liquids, we demonstrate that the anions play a fundamental role as reporters of structure in X-ray experiments. Moreover, we could identify a mathematical tool, the cation head --- anion partial structure function that does not suffer from cancellations between peaks and anti peaks albeit can identify both polarity and charge alternations present in a system. (Abstract shortened by ProQuest.).