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SUMMARY:Structure and Dynamics of Electrolytes: From Bulk to the Interface
LOCATION:Chemistry A101
TZID:America/Denver
DTSTART:20192201T000000
UID:2026-04-26-00-55-15@natsci.colostate.edu
DTSTAMP:20260426T005515
Description:About the Seminar\n\nThe research focus of my group is to inves
 tigate the effect of solvation environment on charge transport\, structure
  and dynamics of both aqueous and non-aqueous electrolytes.  An important
  aspect of our research is understanding the effect of secondary/non-coval
 ent interactions on the properties of electrolytes both in the bulk and at
  the interface using molecular simulations. The interface is essentially a
  region wherein the symmetry of the bulk environment is broken and thus ca
 n include a wide range of systems from the surface of an electrode in cont
 act with an electrolyte to an aggregate/micelle in contact with a solution
 . I will present three systems that my group is working on. The first is a
 n organic electrolyte\, namely a sodium salt in glyme based solvents. Thes
 e are excellent electrolytes for next generation sodium based rechargeable
  battery technologies. The effect of salt concentration\, glyme chain leng
 th and the presence of an electrode on charge transport\, aggregate format
 ion\, and interfacial solvation will be explored using a combination of bo
 th ab initio molecular dynamics and classical molecular dynamics simulatio
 ns\, with a newly developed force-field. The second part of my talk will f
 ocus on graphene oxide (GO)-aqueous solution interfaces. This interface is
  critical for many exciting GO-based technologies such as water purificati
 on\, catalysis\, energy storage and proton exchange membranes. The questio
 n that will be discussed is whether these interfaces are highly ordered or
  not. Comparisons between conventional force-fields and first principles a
 b initio molecular simulations will be discussed and the results partially
  validated on recent vibrational sum frequency generation spectroscopy dat
 a. The final part of my talk will discuss the effect of charge placement o
 n the self-assembly of polypeptoid based micelles in aqueous solutions. Pe
 ptoids are a class of peptide mimics with the side group on the nitrogen a
 tom instead of the alpha carbon as in peptides. The side groups can be hyd
 rophobic\, neutral hydrophilic and charged hydrophilic and their judicious
  placement on the backbone can result in the formation of micelles. The fo
 cus in this part of the talk will be on understanding the subtle interplay
  between electrostatic forces\, hydrophilic and hydrophobic interactions t
 hat can\, in turn\, govern micellar shape. 4:00 pm
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