Seminar by Prof. Arun Yethiraj, Professor, University of Wisconsin-Madison, USA on "Polymers in ionic Liquids"
09 Jan 2020
Seminar Room #350
Talk Title : "Polymers in ionic Liquids"
Abstract
Ionic liquids have generated considerable excitement for their varied potential applications and their interesting physical properties. 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. Recent experiments on polymers in ILs have unearthed a wealth of interesting phenomena that raise fundamental questions. 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. Micrsecond simulations are required to obtain converged properties of the polymer, which displays a combination of ring-like and extended confirmations. The simulations show the existence of a lower critical solution temperature which arises from conformational restrictions on the polymer molecules at low temperatures.