1University of Wisconsin, USA
The viability of ionic liquids (ILs) in materials applications is limited by their lack of mechanical integrity, which may be provided by mixing them with a polymeric material. This talk focuses on computational studies of PEO in imidazolium ILs. We develop a physically motivated first principles force field for PEO and [BMIM] [BF4]; this force field is in quantitative agreement with experiment with no adjustable parameters. Based on the same quantum calculations we develop a hierarchy of united atom models with decreasing resolution and increasing computational efficiency. Microsecond simulations are required to obtain converged properties of the polymer, which displays a combination of ring-like and extended conformations. We use machine learning methods to establish the phase behavior of these systems.