Molecular dynamics of acetate-based ionic liquids

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 engineering applications, as emulsification process (petroleum industry)....

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Bibliographic Details
Published inBulletin of materials science Vol. 42; no. 3; p. 94
Main Authors Holanda, Rodolfo R, Santos, Dheiver F, Da Silva, Tatiana G D, Babu, Shaik, Santana, Cesar C, Souza, Walisson J
Format Journal Article
LanguageEnglish
Published Bangalore, India Indian Academy of Sciences 01.06.2019
Springer Nature B.V
Subjects
Atoms & subatomic particles
Carbon
Chemistry and Materials Science
Dynamic structural analysis
Engineering
Fuel cells
Hydration
Hydrogen bonds
Ion pairs
Ionic liquids
Materials Science
Molecular dynamics
Nitrogen
Radial distribution
Simulation
Software
Ionic liquids
molecular dynamics
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Summary: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 engineering applications, 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.
ISSN:0250-4707
0973-7669
DOI:10.1007/s12034-019-1795-3