Indian Institute of Technology Delhi
Molecular Dynamics Simulations of Ionic Liquid Using Multiscale Methods: From Bulk to Confinement
Dr. Tamisra Pal
Institut für Festkörperphysik Technische Universität Darmstadt , 64289 Darmstadt , Germany
Date: January 12th 2018 (Friday)
Time: 4 PM
Venue: Committee Room, Chemistry Department, 6th Floor
Room temperature ionic liquid (RTILs) have been recognized for their significant properties in a range of fields. We focus on using molecular dynamics simulation for ILs to connect the time scales of simulation models with different levels of molecular resolution provided by the mapping scheme. Specifically, we have investigated a coarse grained (CG) model of 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim][PF6]) and its all-atom (AA) description, at various temperatures. In this way, we unravel the different dynamical modes associated with dynamic heterogeneity (DH) and structural relaxation and we quantitatively compare the characteristic time scales from the two model systems to ascertain the effects of coarse graining on the dynamical behavior. This gives us a fundamental understanding of their hierarchical structures and behaviors in bulk liquids. On the other hand, the interfacial surface ordering phenomena makes them good choice for studying transport properties that radically changes as one moves from bulk towards confinement. The sluggish and heterogeneous dynamics of all ionic species in the vicinity of the silica surface has been attributed to preferred orientation of the cations and energetically favorable pockets to adsorb ions on the surface. We will discuss using examples of different ILs to explain the molecular mechanism for strong surface effects.
All are cordially invited to attend.