Molecular dynamics of acetate-based ionic liquids

[摘要] A radial distribution analysis of pairs between the constituent atoms of protic ionic 2-(hydroxy)ethylammonium acetate was performed with molecular dynamics technique (MDT). The ionic liquid structure will help us in different engineeringapplications, as emulsification process (petroleum industry). The results presented here show that the development of force field to predict the high interaction behaviour between the cation and the anion, as well as the formation of ion-pair dispersed aggregates. These results can contribute to help the different applications of ionic liquids.

[学科分类] 材料工程

[关键词] Ionic liquids;molecular dynamics;RDF.