The investigation of polyethylene glycol (PEG) through molecular dynamics and coarse-grained simulation in the Computational Materials Research Group at the University of Tennessee is an ongoing research effort. in the Chemical and Biomolecular Engineering Department, the team includes Dr. David Keffer, Dr. Don Nicholson (ORNL) and Qifei Wang (a Ph.D. student).

The images on these pages were created by Qifei Wang. The JavaScript code JSMol is used to view and interact with these structures. Therefore, a modern browser capable of running JavaScript is required. In 2014, Eleanor Leffler updated these pages from Chime to JSMol.

• PEG: atomistic description, degree of polymerization = 20
• isolated PEG chain (xyz file)
  
• PEG melt (few chains) (xyz file)
  
• PEG melt (all chains) (xyz file)
  

• PEG: coarse-grained description, degree of polymerization = 20
• isolated PEG chain (pdb file)
  
• PEG melt (few chains) (pdb file)
  
• PEG melt (all chains) (pdb file)
  

• PEG: coarse-grained description, degree of polymerization = 40
• isolated PEG chain (pdb file)
  
• PEG melt (few chains) (pdb file)
  
• PEG melt (all chains) (pdb file)
  

• PEG: atomistic description, degree of polymerization = 20, hydrated
• hydrated PEG (entire system) (xyz file)
  
• hydrated PEG (polymer only) (xyz file)
  
• hydrated PEG (water only) (xyz file)