Structure of Propyl-, Dipropyl-, and Tripropylammonium Mesylates According to the Molecular Dynamics Data

Abstract—Using the molecular dynamics method features of the formation of the microstructure of ionic liquids based on a mesylate anion and ammonium cations containing different number of propyl groups are studied. Structural changes of a liquid with a change in the cation size are analyzed. Probabilities of the formation of hydrogen bonds between the cation and anion and the average numbers of hydrogen bonds are calculated. The influence of solvation effects on the structural models of ionic liquids which were previously predicted using the quantum chemical method is considered.