Exploring the Interactions of Ionic Liquids with Bio-Organic Amphiphiles Using Computational Approaches
Rachel E. Daso, Saige M. Mitchell, Charlotta G. Lebedenko, Ryan M. Heise, Ipsita A. Banerjee
Abstract
-pyrazol-1-yl)benzyl]amine, and (c) Fmoc-protected valine with diphenyl amine. Conductor-like screening model for real solvents (COSMO-RS) was used to obtain sigma profiles of the hybrid mixtures and to predict viscosities and mixing enthalpies of each composite. These results were used to determine optimal ionic liquid-bio-organic amphiphile mixtures. Molecular dynamics simulations of three optimal hybrids were then performed, and the interactions involved in the formation of the hybrids were analyzed. Our results indicated that cholinium-based ILs interacted most favorably with the amphiphiles through a variety of inter- and intramolecular interactions. This work serves to illustrate important factors that influence the interactions between bio-organic amphiphiles and bio-ILs and aids in the development of novel ionic liquid-based composites for a wide variety of potential biological applications.